thiobencarb_CONF9_octanol

Title:	thiobencarb_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365729
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_CONF9_octanol
Cl	5.143806	0.021285	1.434174
S	-1.157714	-0.474076	-1.402575
O	-2.010066	1.495333	0.147191
N	-3.252190	-0.393782	0.217426
C	-4.233357	0.211144	1.112265
C	-3.478100	-1.781362	-0.160180
C	-2.218808	0.348139	-0.206308
C	-3.885886	0.031671	2.578782
C	-4.354568	-1.934859	-1.390455
C	0.086594	0.815478	-1.716635
C	1.340722	0.625590	-0.920427
C	2.438621	-0.009714	-1.491156
C	1.437372	1.066192	0.397318
C	3.610476	-0.202703	-0.775171
C	2.601210	0.883227	1.127123
C	3.681120	0.248672	0.531916
H	-4.339402	1.267705	0.870866
H	-5.197311	-0.251788	0.895412
H	-2.522995	-2.290462	-0.298340
H	-3.944785	-2.274758	0.693819
H	-4.667247	0.466523	3.203514
H	-3.800477	-1.023342	2.844001
H	-2.945413	0.523421	2.828616
H	-5.333779	-1.478031	-1.239228
H	-3.898608	-1.477885	-2.268973
H	-4.512702	-2.992129	-1.606297
H	-0.374196	1.785087	-1.532450
H	0.297647	0.753170	-2.784299
H	2.385730	-0.360283	-2.514955
H	0.597398	1.563423	0.865498
H	4.455483	-0.696019	-1.236552
H	2.663152	1.236781	2.147697

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	1.733558
S2	C10	1.819309
S2	C7	1.798058
O3	C7	1.218437
N4	C5	1.459233
N4	C7	1.340849
N4	C6	1.455678
C5	C8	1.517768
C5	H17	1.088963
C5	H18	1.091118
C6	H19	1.091099
C6	H20	1.091123
C6	C9	1.518333
C8	H23	1.090286
C8	H21	1.090831
C8	H22	1.091187
C9	H25	1.090192
C9	H24	1.091062
C9	H26	1.090603
C10	C11	1.497612
C10	H28	1.090106
C10	H27	1.089217
C11	C13	1.392811
C11	C12	1.390944
C12	H29	1.083448
C12	C14	1.386767
C13	C15	1.385861
C13	H30	1.082584
C14	H31	1.081790
C14	C16	1.384632
C15	H32	1.081854
C15	C16	1.386772

Solvation input


CPCM Dielectric	-0.01888958Eh
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	-1455.40054953	Eh
Nuclear Repulsion	1288.95045042	Eh
Electronic Energy	-2744.35099995	Eh
One Electron Energy	-4556.85810208	Eh
Two Electron Energy	1812.50710213	Eh
Potential Energy	-2906.73052237	Eh
Kinetic Energy	1451.32997284	Eh
Virial Ratio	2.00280472
Dispersion correction	-0.013528415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.15290	34.51977	-1.63313
y	-5.04057	3.92647	-1.11411
z	-1.12938	0.64800	-0.48138
μ [Debye]			5.17185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.40054953	Eh
Final Single Point Energy	-1455.41407794
CPCM Dielectric	-0.01888958	Eh
Nuclear Repulsion	1288.95045042	Eh
Dispersion correction	-0.013528415	Eh

Report data

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