thiobencarb_CONF8_octanol

Title:	thiobencarb_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365730
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
thiobencarb_CONF8_octanol
Cl	5.115909	0.011475	1.451652
S	-1.163545	-0.464472	-1.430160
O	-1.990918	1.496857	0.142842
N	-3.232495	-0.392319	0.223828
C	-4.198064	0.206460	1.139538
C	-3.468007	-1.775810	-0.162444
C	-2.207143	0.352346	-0.214545
C	-3.834463	0.000930	2.598417
C	-4.356958	-1.915105	-1.385463
C	0.088112	0.818259	-1.742011
C	1.335733	0.627713	-0.936069
C	2.430070	-0.027485	-1.491347
C	1.429951	1.086627	0.375618
C	3.595170	-0.224064	-0.765480
C	2.587009	0.900088	1.115189
C	3.662725	0.244190	0.535936
H	-4.297131	1.267683	0.916113
H	-5.169103	-0.243652	0.926657
H	-2.516557	-2.288286	-0.313350
H	-3.928480	-2.274042	0.692159
H	-2.883276	0.474749	2.842416
H	-4.600802	0.438404	3.239753
H	-3.761831	-1.058934	2.847700
H	-3.906475	-1.455087	-2.265404
H	-4.524052	-2.969771	-1.607416
H	-5.331525	-1.452701	-1.221950
H	-0.370425	1.790903	-1.568146
H	0.305915	0.747931	-2.807984
H	2.378813	-0.391040	-2.510757
H	0.593038	1.599980	0.831403
H	4.437522	-0.732920	-1.214712
H	2.647190	1.267165	2.131130

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	C16	1.733331
S2	C10	1.819147
S2	C7	1.798335
O3	C7	1.218353
N4	C5	1.459241
N4	C7	1.340911
N4	C6	1.455582
C5	C8	1.517490
C5	H17	1.089003
C5	H18	1.091254
C6	H19	1.091174
C6	H20	1.091154
C6	C9	1.518358
C8	H21	1.090320
C8	H22	1.090858
C8	H23	1.091205
C9	H24	1.090343
C9	H26	1.091025
C9	H25	1.090644
C10	C11	1.497467
C10	H28	1.090267
C10	H27	1.089276
C11	C13	1.392840
C11	C12	1.391112
C12	H29	1.083511
C12	C14	1.386717
C13	C15	1.385837
C13	H30	1.082448
C14	H31	1.081804
C14	C16	1.384742
C15	H32	1.081898
C15	C16	1.386687

Solvation input


CPCM Dielectric	-0.01885438Eh
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	-1455.40056089	Eh
Nuclear Repulsion	1290.13914668	Eh
Electronic Energy	-2745.53970757	Eh
One Electron Energy	-4559.24404132	Eh
Two Electron Energy	1813.70433375	Eh
Potential Energy	-2906.73049763	Eh
Kinetic Energy	1451.32993674	Eh
Virial Ratio	2.00280475
Dispersion correction	-0.013549900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.92201	34.29708	-1.62492
y	-5.05071	3.93793	-1.11278
z	-1.08294	0.60442	-0.47852
μ [Debye]			5.15154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.40056089	Eh
Final Single Point Energy	-1455.41411079
CPCM Dielectric	-0.01885438	Eh
Nuclear Repulsion	1290.13914668	Eh
Dispersion correction	-0.013549900	Eh

Report data

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