thiobencarb_CONF23_water

Title:	thiobencarb_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365719
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_CONF23_water
Cl	4.997532	-0.135150	1.478968
S	-1.337837	-0.179192	-1.696904
O	-1.589889	1.267642	0.492441
N	-3.112075	-0.396077	0.258525
C	-3.838386	0.002598	1.460400
C	-3.594216	-1.580542	-0.438954
C	-2.049873	0.321434	-0.126967
C	-3.288900	-0.629114	2.726094
C	-4.644133	-1.278643	-1.493389
C	0.058053	0.956265	-1.785541
C	1.247974	0.645706	-0.914338
C	2.305918	1.553815	-0.923518
C	1.366982	-0.497697	-0.135990
C	3.458174	1.324595	-0.191392
C	2.515061	-0.743802	0.605951
C	3.554497	0.168366	0.568197
H	-3.833085	1.088643	1.540895
H	-4.879691	-0.287819	1.316546
H	-2.752769	-2.122094	-0.873905
H	-4.004900	-2.250884	0.317044
H	-2.264312	-0.311030	2.917386
H	-3.897864	-0.334921	3.581246
H	-3.303814	-1.718079	2.665934
H	-5.511003	-0.781193	-1.057242
H	-4.248740	-0.640730	-2.284129
H	-4.986793	-2.206301	-1.951888
H	-0.293076	1.973272	-1.610938
H	0.359878	0.916597	-2.834695
H	2.233773	2.456503	-1.518427
H	0.565034	-1.223916	-0.102473
H	4.270746	2.038050	-0.216418
H	2.589825	-1.642230	1.203570

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	1.733198
S2	C10	1.801563
S2	C7	1.795083
O3	C7	1.220885
N4	C5	1.459785
N4	C7	1.338544
N4	C6	1.456672
C5	C8	1.517556
C5	H17	1.089037
C5	H18	1.090574
C6	H19	1.091098
C6	H20	1.090666
C6	C9	1.518322
C8	H21	1.089748
C8	H22	1.090262
C8	H23	1.090727
C9	H25	1.090201
C9	H24	1.090479
C9	H26	1.090040
C10	C11	1.507101
C10	H28	1.092427
C10	H27	1.089991
C11	C12	1.394271
C11	C13	1.388294
C12	H29	1.083498
C12	C14	1.384285
C13	H30	1.082422
C13	C15	1.388931
C14	H31	1.081627
C14	C16	1.386766
C15	C16	1.383439
C15	H32	1.081624

Solvation input


CPCM Dielectric	-0.02706999Eh
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	-1455.38973465	Eh
Nuclear Repulsion	1301.53428262	Eh
Electronic Energy	-2756.92401726	Eh
One Electron Energy	-4582.28219655	Eh
Two Electron Energy	1825.35817929	Eh
Potential Energy	-2906.72661823	Eh
Kinetic Energy	1451.33688359	Eh
Virial Ratio	2.00279250
Dispersion correction	-0.013745540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.82099	32.92141	-1.89958
y	-4.63851	3.61502	-1.02349
z	-1.05234	0.23658	-0.81576
μ [Debye]			5.86345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38973465	Eh
Final Single Point Energy	-1455.40348019
CPCM Dielectric	-0.02706999	Eh
Nuclear Repulsion	1301.53428262	Eh
Dispersion correction	-0.013745540	Eh

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