captafol_cis_CONF4_water

Title:	captafol_cis_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400448
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_cis_CONF4_water
Cl	-1.898958	-1.940750	-0.108867
Cl	-1.054009	0.033954	1.803552
Cl	-3.231463	0.506926	-1.840696
Cl	-4.171603	0.094118	0.874805
S	-0.294581	0.379080	-1.056692
O	1.509321	-2.029320	-0.750794
O	1.287919	2.289820	0.638827
N	1.119542	0.153569	-0.174432
C	3.085046	-0.823950	0.668541
C	3.000079	0.630771	1.154970
C	4.343143	-1.123880	-0.162855
C	4.198519	1.495447	0.733490
C	1.849027	-1.036036	-0.167519
C	1.731763	1.177435	0.552300
C	4.601668	-0.013292	-1.135951
C	4.534313	1.243952	-0.705091
C	-1.562596	-0.222175	0.138370
C	-2.818098	0.618506	-0.120280
H	3.029101	-1.522664	1.506186
H	2.882946	0.674917	2.240250
H	4.240616	-2.088267	-0.658575
H	5.184483	-1.221904	0.529739
H	5.045330	1.229225	1.373187
H	3.985934	2.545891	0.927697
H	4.838012	-0.248668	-2.166287
H	4.712396	2.081834	-1.367639
H	-2.606386	1.662880	0.104869

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	1.768549
Cl2	C17	1.759856
Cl3	C18	1.772894
Cl4	C18	1.759873
S5	N8	1.681958
S5	C17	1.843242
O6	C13	1.200926
O7	C14	1.200785
N8	C14	1.396873
N8	C13	1.395477
C9	H19	1.092236
C9	C11	1.537526
C9	C10	1.536244
C9	C13	1.507223
C10	H20	1.092475
C10	C12	1.536740
C10	C14	1.506877
C11	C15	1.499052
C11	H22	1.094143
C11	H21	1.089171
C12	H24	1.089193
C12	C16	1.498507
C12	H23	1.094155
C15	C16	1.330729
C15	H25	1.082983
C16	H26	1.082926
C17	C18	1.532948
C18	H27	1.089142

Solvation input


CPCM Dielectric	-0.03013883Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2830.79338146	Eh
Nuclear Repulsion	2173.23119340	Eh
Electronic Energy	-5004.02457486	Eh
One Electron Energy	-8225.87021596	Eh
Two Electron Energy	3221.84564110	Eh
Potential Energy	-5655.87635536	Eh
Kinetic Energy	2825.08297390	Eh
Virial Ratio	2.00202132
Dispersion correction	-0.015311429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.41020	-41.44349	1.96671
y	4.67856	-4.26786	0.41070
z	1.37015	-0.20838	1.16176
μ [Debye]			5.89911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.79338146	Eh
Final Single Point Energy	-2830.80869288
CPCM Dielectric	-0.03013883	Eh
Nuclear Repulsion	2173.2311934	Eh
Dispersion correction	-0.015311429	Eh

Report data

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