/env_corr/a1 sext_ch2cl2

Title:	/env_corr/a1 sext_ch2cl2
Browse item:	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/529
Program:	TURBOMOLE 7.5.1
Author:	Mariusz, Radon
Formula:	C16H28FeN4O2
Calculation type:	Geometry optimization
Method(s):	U-DFT (pbe0, ri-j, gridsize:m5)

ATOM INFO

Atomic coordinates [Å] (optimized)

51
/env_corr/a1 sext_ch2cl2
Fe	0.000000	0.000000	-0.171684
O	0.684925	-1.356612	-1.375592
O	-0.684925	1.356612	-1.375592
N	-1.772771	-1.127689	-0.036916
N	-1.057418	0.905786	1.555119
N	1.057418	-0.905786	1.555119
N	1.772771	1.127689	-0.036916
C	0.243180	-2.525631	-1.682186
C	-0.975608	-3.023831	-1.281028
C	-1.950808	-2.333787	-0.515816
C	-2.849451	-0.529860	0.735704
C	-2.469242	0.873848	1.169378
C	-0.736273	0.167822	2.779502
C	0.736273	-0.167822	2.779502
C	2.469242	-0.873848	1.169378
C	2.849451	0.529860	0.735704
C	1.950808	2.333787	-0.515816
C	0.975608	3.023831	-1.281028
C	-0.243180	2.525631	-1.682186
C	1.152912	-3.342192	-2.541673
C	-3.240141	-3.056978	-0.272211
C	3.240141	3.056978	-0.272211
C	-1.152912	3.342192	-2.541673
H	-3.074254	-1.148139	1.612206
H	-3.775851	-0.473182	0.155836
H	-3.122449	1.203148	1.983709
H	-2.586587	1.566534	0.335831
H	-1.005871	0.736078	3.674172
H	-1.320478	-0.753903	2.787376
H	1.005871	-0.736078	3.674172
H	1.320478	0.753903	2.787376
H	3.122449	-1.203148	1.983709
H	2.586587	-1.566534	0.335831
H	3.775851	0.473182	0.155836
H	3.074254	1.148139	1.612206
H	-0.750890	1.868553	1.647442
H	-1.234894	-4.019252	-1.612856
H	1.234894	4.019252	-1.612856
H	1.348135	-2.804492	-3.473276
H	0.733453	-4.320174	-2.771223
H	2.113991	-3.469774	-2.036200
H	-4.077707	-2.499009	-0.699616
H	-3.435110	-3.150098	0.799547
H	-3.222527	-4.050707	-0.713252
H	3.222527	4.050707	-0.713252
H	4.077707	2.499009	-0.699616
H	3.435110	3.150098	0.799547
H	-2.113991	3.469774	-2.036200
H	-1.348135	2.804492	-3.473276
H	-0.733453	4.320174	-2.771223
H	0.750890	-1.868553	1.647442

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO

Symmetry


Symmetry group of the molecule	c2
Symmetry operators:	c2(z)


Charge	1
Multiplicity	6

Bond distances

Atom1	Atom2	Distance
Fe1	N7	2.105365
Fe1	O2	1.938791
Fe1	N6	2.218204
Fe1	N4	2.105365
Fe1	O3	1.938791
Fe1	N5	2.218204
O2	C8	1.286758
O3	C19	1.286758
N4	C11	1.453817
N4	C10	1.309853
N5	C13	1.465210
N5	H36	1.014595
N5	C12	1.463920
N6	C14	1.465210
N6	C15	1.463920
N6	H51	1.014595
N7	C16	1.453817
N7	C17	1.309853
C8	C20	1.494356
C8	C9	1.376435
C9	C10	1.418705
C9	H37	1.080834
C10	C21	1.498242
C11	H24	1.095929
C11	H25	1.094383
C11	C12	1.517573
C12	H27	1.090131
C12	H26	1.094648
C13	H28	1.093632
C13	H29	1.091299
C13	C14	1.510313
C14	H31	1.091299
C14	H30	1.093632
C15	H33	1.090131
C15	H32	1.094648
C15	C16	1.517573
C16	H35	1.095929
C16	H34	1.094383
C17	C18	1.418705
C17	C22	1.498242
C18	H38	1.080834
C18	C19	1.376435
C19	C23	1.494356
C20	H39	1.093214
C20	H41	1.093367
C20	H40	1.088618
C21	H42	1.093399
C21	H44	1.087348
C21	H43	1.093320
C22	H45	1.087348
C22	H46	1.093399
C22	H47	1.093320
C23	H50	1.088618
C23	H48	1.093367
C23	H49	1.093214

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface	V1.0
A matrix	V1.0

area	1169.71
volume	2736.82
SCREENING CHARGE:
cosmo	-1.038399
correction	0.038734
total	-0.999665

ENERGIES [a.u.]:
Total energy	-2258.7689994322559
Total energy + OC corr.	-2258.7656967181
Dielectric energy	-0.0653369311
Diel. energy + OC corr.	-0.0620342170

RADII [Angstroem]:

JOB |

Electrostatic moments

Charge


1.000000

Dipole moment

	NUC	ELEC	TOTAL
x	0.000000	0.000000	0.000000
y	-0.000000	0.000000	0.000000
z	-39.946882	42.748673	2.801791
μ [Debye]			7.1214

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2232.815762	-2314.607465	-81.791704
yy	2728.678275	-2811.890614	-83.212338
zz	1547.518399	-1639.501667	-91.983269
xy	671.166520	-666.013082	5.153439
xz	-0.000000	0.000000	-0.000000
yz	-0.000000	0.000000	0.000000


1/3 trace	-85.662437
Anisotropy	13.079813

Orbitals specifications


Serial	1	2
Label	a	b
Occupied orbitals alpha	51	48
Occupied orbitals beta	48	46
Secondary orbitals alpha	399	397
Secondary orbitals beta	402	399
Number of basis functions	450	445

Final results


Total energy pbe0	-2258.768999432	Eh
Multiplicity (from alpha-beta)	6
<S^2>	8.760	(expected value: 8.750)

Report data

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