captafol_cis_CONF3_octanol

Title:	captafol_cis_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400462
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_CONF3_octanol
Cl	-0.807956	1.697686	-0.902327
Cl	-0.630649	-1.027193	-1.749143
Cl	-3.417059	-1.670429	-0.294254
Cl	-3.605461	1.096746	0.523920
S	-0.824056	-0.445870	1.163589
O	1.339117	-2.428300	0.431129
O	0.986724	1.863401	1.871369
N	0.846799	-0.269459	1.036228
C	3.122772	-0.804392	0.765222
C	3.003121	0.650643	1.241216
C	3.790408	-0.956002	-0.612120
C	3.562710	1.678375	0.242306
C	1.706845	-1.321133	0.703803
C	1.526237	0.884400	1.440126
C	3.256364	0.070340	-1.564305
C	3.146735	1.331243	-1.154666
C	-1.320857	0.046155	-0.518012
C	-2.853586	-0.024660	-0.618001
H	3.658404	-1.415138	1.495396
H	3.487078	0.790200	2.210278
H	3.648963	-1.970985	-0.982560
H	4.868976	-0.825525	-0.479216
H	4.653965	1.666052	0.326021
H	3.246038	2.681709	0.526056
H	2.966473	-0.227728	-2.564415
H	2.764477	2.107397	-1.806205
H	-3.165558	0.253537	-1.624875

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	1.771530
Cl2	C17	1.773174
Cl3	C18	1.769426
Cl4	C18	1.768290
S5	N8	1.684962
S5	C17	1.821176
O6	C13	1.198079
O7	C14	1.198118
N8	C13	1.398644
N8	C14	1.398628
C9	H19	1.092276
C9	C11	1.538114
C9	C10	1.535582
C9	C13	1.508523
C10	H20	1.092141
C10	C12	1.538569
C10	C14	1.508441
C11	C15	1.498412
C11	H22	1.094530
C11	H21	1.089689
C12	H24	1.089713
C12	H23	1.094531
C12	C16	1.498355
C15	C16	1.330300
C15	H25	1.083098
C16	H26	1.083069
C17	C18	1.537619
C18	H27	1.090191

Solvation input


CPCM Dielectric	-0.02628788Eh
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	-2830.80173658	Eh
Nuclear Repulsion	2226.72450915	Eh
Electronic Energy	-5057.52624574	Eh
One Electron Energy	-8333.27397959	Eh
Two Electron Energy	3275.74773385	Eh
Potential Energy	-5655.87721148	Eh
Kinetic Energy	2825.07547489	Eh
Virial Ratio	2.00202694
Dispersion correction	-0.016932983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.14022	-34.33234	1.80788
y	2.76039	-2.44070	0.31969
z	0.54538	-1.09034	-0.54496
μ [Debye]			4.86779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.80173658	Eh
Final Single Point Energy	-2830.81866957
CPCM Dielectric	-0.02628788	Eh
Nuclear Repulsion	2226.72450915	Eh
Dispersion correction	-0.016932983	Eh

Report data

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