captafol_trans_CONF7_octanol

Title:	captafol_trans_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400423
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H9Cl4NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
captafol_trans_CONF7_octanol
Cl	1.342062	-1.810484	-0.977735
Cl	1.577087	0.911030	-1.820774
Cl	3.457018	1.540594	0.699907
Cl	3.262635	-1.229263	1.512239
S	0.481428	0.337112	0.885605
O	-1.390738	-2.035306	0.877064
O	-1.258035	2.209532	-0.715779
N	-0.968763	0.072565	0.069630
C	-2.984447	-0.938985	-0.604479
C	-2.937641	0.497432	-1.148523
C	-4.216541	-1.230123	0.265047
C	-4.134609	1.359546	-0.721640
C	-1.722293	-1.099014	0.207381
C	-1.654520	1.083773	-0.612585
C	-4.465721	-0.090945	1.206944
C	-4.426711	1.151531	0.733309
C	1.655808	-0.163113	-0.410816
C	3.081185	-0.102763	0.162613
H	-2.932657	-1.668050	-1.417234
H	-2.856780	0.500838	-2.238594
H	-4.085553	-2.175459	0.790440
H	-5.075172	-1.363562	-0.400784
H	-4.997430	1.062055	-1.326242
H	-3.941746	2.405904	-0.955746
H	-4.669512	-0.293862	2.251092
H	-4.596977	2.008052	1.373783
H	3.794365	-0.380100	-0.613227

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.770216
Cl2	C17	1.774250
Cl3	C18	1.769338
Cl4	C18	1.767319
S5	N8	1.684890
S5	C17	1.819368
O6	C13	1.197934
O7	C14	1.197991
N8	C14	1.399365
N8	C13	1.399779
C9	C11	1.535869
C9	H19	1.093064
C9	C10	1.536707
C9	C13	1.509225
C10	H20	1.093071
C10	C12	1.535644
C10	C14	1.509114
C11	C15	1.498995
C11	H21	1.089429
C11	H22	1.094707
C12	C16	1.498489
C12	H24	1.089434
C12	H23	1.094762
C15	C16	1.330263
C15	H25	1.083029
C16	H26	1.082971
C17	C18	1.537583
C18	H27	1.089711

Solvation input


CPCM Dielectric	-0.02570345Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2830.80190988	Eh
Nuclear Repulsion	2183.20502536	Eh
Electronic Energy	-5014.00693524	Eh
One Electron Energy	-8246.06466349	Eh
Two Electron Energy	3232.05772825	Eh
Potential Energy	-5655.88007112	Eh
Kinetic Energy	2825.07816124	Eh
Virial Ratio	2.00202605
Dispersion correction	-0.015372430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.62765	39.27950	-1.34815
y	0.87716	-1.32483	-0.44766
z	-1.59365	0.28311	-1.31054
μ [Debye]			4.91259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.80190988	Eh
Final Single Point Energy	-2830.81728231
CPCM Dielectric	-0.02570345	Eh
Nuclear Repulsion	2183.20502536	Eh
Dispersion correction	-0.015372430	Eh

Report data

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