thiobencarb_CONF20_water

Title:	thiobencarb_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365720
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_CONF20_water
Cl	4.721272	-0.655227	1.440381
S	-1.365790	0.027446	-1.774513
O	-1.869038	1.740034	0.173079
N	-3.269877	-0.035966	0.071387
C	-3.987446	0.421177	1.261410
C	-3.564741	-1.368798	-0.444821
C	-2.216716	0.687747	-0.339897
C	-3.297965	0.098709	2.576525
C	-2.737763	-2.482261	0.174934
C	0.056405	1.156678	-1.892084
C	1.217672	0.720664	-1.052150
C	1.427228	1.234956	0.224178
C	2.115519	-0.223964	-1.543586
C	2.500998	0.816486	0.996513
C	3.194207	-0.652302	-0.786806
C	3.375233	-0.127639	0.483627
H	-4.153528	1.494998	1.178963
H	-4.971972	-0.043848	1.233866
H	-4.624445	-1.549717	-0.268544
H	-3.454101	-1.371374	-1.530759
H	-3.213126	-0.975337	2.736549
H	-2.299657	0.531936	2.629608
H	-3.881122	0.509878	3.401279
H	-2.983039	-3.428982	-0.307182
H	-1.669314	-2.309660	0.046160
H	-2.941080	-2.591101	1.239384
H	-0.269564	2.167922	-1.657044
H	0.322107	1.140129	-2.949387
H	0.753441	1.977852	0.628989
H	1.977642	-0.631247	-2.538037
H	2.650294	1.227171	1.985996
H	3.885262	-1.381231	-1.188006

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	1.733652
S2	C10	1.819787
S2	C7	1.793933
O3	C7	1.221201
N4	C5	1.462887
N4	C7	1.342409
N4	C6	1.459403
C5	C8	1.519506
C5	H17	1.089712
C5	H18	1.089173
C6	C9	1.519141
C6	H20	1.091563
C6	H19	1.089393
C8	H22	1.089551
C8	H23	1.090574
C8	H21	1.089211
C9	H25	1.089934
C9	H26	1.089145
C9	H24	1.090356
C10	C11	1.498045
C10	H28	1.090303
C10	H27	1.088170
C11	C12	1.391913
C11	C13	1.392825
C12	C14	1.387300
C12	H29	1.081552
C13	H30	1.083431
C13	C15	1.385553
C14	H31	1.081678
C14	C16	1.385175
C15	H32	1.081599
C15	C16	1.386377

Solvation input


CPCM Dielectric	-0.02329554Eh
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	-1455.38982881	Eh
Nuclear Repulsion	1312.66324780	Eh
Electronic Energy	-2768.05307661	Eh
One Electron Energy	-4604.48075098	Eh
Two Electron Energy	1836.42767437	Eh
Potential Energy	-2906.71990750	Eh
Kinetic Energy	1451.33007868	Eh
Virial Ratio	2.00279726
Dispersion correction	-0.014319176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.66650	28.15090	-1.51559
y	-4.16873	3.07699	-1.09174
z	2.55468	-3.09811	-0.54344
μ [Debye]			4.94459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38982881	Eh
Final Single Point Energy	-1455.40414799
CPCM Dielectric	-0.02329554	Eh
Nuclear Repulsion	1312.6632478	Eh
Dispersion correction	-0.014319176	Eh

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