thiobencarb_CONF16_octanol

Title:	thiobencarb_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365740
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_CONF16_octanol
Cl	5.184893	-0.224216	1.144414
S	-1.254793	-0.401354	-1.366956
O	-1.796227	1.466913	0.420151
N	-2.945069	-0.463184	0.683195
C	-3.690179	0.102060	1.806408
C	-3.309492	-1.788795	0.201520
C	-2.055872	0.331423	0.064489
C	-4.858945	0.984314	1.399267
C	-4.384284	-1.793791	-0.873210
C	0.011523	0.854564	-1.727381
C	1.301716	0.602808	-1.008086
C	1.528174	1.105478	0.270616
C	2.301219	-0.158387	-1.607631
C	2.716665	0.853343	0.937912
C	3.496655	-0.419095	-0.955285
C	3.693936	0.091224	0.317507
H	-4.048314	-0.735466	2.404522
H	-3.001490	0.661852	2.438836
H	-2.414129	-2.302020	-0.154947
H	-3.649456	-2.360561	1.065097
H	-5.616251	0.425149	0.850432
H	-5.334246	1.395800	2.290844
H	-4.536982	1.821920	0.781270
H	-4.091795	-1.204827	-1.742667
H	-4.560423	-2.816186	-1.209644
H	-5.329362	-1.401784	-0.498515
H	-0.400213	1.837385	-1.505830
H	0.155614	0.797151	-2.806643
H	0.772649	1.705272	0.759635
H	2.150458	-0.557739	-2.603522
H	2.875766	1.253011	1.930457
H	4.261900	-1.011433	-1.438574

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	1.733848
S2	C10	1.819558
S2	C7	1.796587
O3	C7	1.217887
N4	C7	1.343454
N4	C5	1.461608
N4	C6	1.456729
C5	C8	1.519918
C5	H18	1.089782
C5	H17	1.089702
C6	H19	1.091853
C6	H20	1.090072
C6	C9	1.519950
C8	H22	1.090936
C8	H23	1.089571
C8	H21	1.089678
C9	H24	1.090130
C9	H26	1.089605
C9	H25	1.090644
C10	C11	1.498454
C10	H28	1.090351
C10	H27	1.088370
C11	C12	1.392494
C11	C13	1.392077
C12	C14	1.386134
C12	H29	1.081532
C13	H30	1.083517
C13	C15	1.386575
C14	H31	1.081755
C14	C16	1.385924
C15	C16	1.385404
C15	H32	1.081680

Solvation input


CPCM Dielectric	-0.01855311Eh
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	-1455.39932305	Eh
Nuclear Repulsion	1295.72975340	Eh
Electronic Energy	-2751.12907645	Eh
One Electron Energy	-4570.48377428	Eh
Two Electron Energy	1819.35469783	Eh
Potential Energy	-2906.73257762	Eh
Kinetic Energy	1451.33325457	Eh
Virial Ratio	2.00280161
Dispersion correction	-0.013908903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.78840	36.19706	-1.59134
y	-2.15730	1.08970	-1.06760
z	-0.93421	0.59873	-0.33549
μ [Debye]			4.94489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39932305	Eh
Final Single Point Energy	-1455.41323195
CPCM Dielectric	-0.01855311	Eh
Nuclear Repulsion	1295.7297534	Eh
Dispersion correction	-0.013908903	Eh

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