thiobencarb_CONF8_water

Title:	thiobencarb_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365712
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_water
Cl	5.119263	-0.001720	1.438989
S	-1.163013	-0.458272	-1.412120
O	-2.017071	1.528296	0.115235
N	-3.231171	-0.378631	0.233965
C	-4.204614	0.216542	1.145316
C	-3.461006	-1.766797	-0.145335
C	-2.218019	0.370477	-0.220070
C	-3.865137	-0.015950	2.605831
C	-4.327014	-1.919172	-1.382807
C	0.088244	0.819642	-1.743874
C	1.338428	0.629157	-0.941890
C	2.431465	-0.023505	-1.502346
C	1.434601	1.082748	0.371447
C	3.597418	-0.224088	-0.778602
C	2.592080	0.891912	1.109015
C	3.666128	0.237514	0.524998
H	-4.289174	1.281218	0.937101
H	-5.176172	-0.220179	0.911003
H	-2.507331	-2.281300	-0.271836
H	-3.939568	-2.253660	0.704906
H	-2.904554	0.429014	2.865472
H	-4.628197	0.434709	3.240695
H	-3.824484	-1.080214	2.841455
H	-3.858265	-1.474041	-2.260195
H	-4.492960	-2.976227	-1.590243
H	-5.301412	-1.450229	-1.241491
H	-0.364687	1.794911	-1.576205
H	0.301198	0.737836	-2.809208
H	2.378423	-0.381997	-2.523042
H	0.600143	1.595360	0.831708
H	4.438634	-0.731311	-1.230958
H	2.653730	1.254043	2.126248

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	1.733267
S2	C10	1.819002
S2	C7	1.794671
O3	C7	1.222029
N4	C5	1.460268
N4	C7	1.339324
N4	C6	1.457291
C5	C8	1.517367
C5	H17	1.088135
C5	H18	1.090666
C6	H19	1.090968
C6	H20	1.090398
C6	C9	1.518066
C8	H21	1.090012
C8	H22	1.090141
C8	H23	1.090793
C9	H24	1.089806
C9	H26	1.090564
C9	H25	1.089923
C10	C11	1.497472
C10	H28	1.089485
C10	H27	1.088306
C11	C13	1.392784
C11	C12	1.390974
C12	H29	1.083121
C12	C14	1.386898
C13	C15	1.385707
C13	H30	1.082096
C14	H31	1.081455
C14	C16	1.384619
C15	H32	1.081528
C15	C16	1.386684

Solvation input


CPCM Dielectric	-0.02342831Eh
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	-1455.39047759	Eh
Nuclear Repulsion	1289.84526383	Eh
Electronic Energy	-2745.23574142	Eh
One Electron Energy	-4558.73186519	Eh
Two Electron Energy	1813.49612377	Eh
Potential Energy	-2906.72950715	Eh
Kinetic Energy	1451.33902957	Eh
Virial Ratio	2.00279152
Dispersion correction	-0.013518580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.90723	34.25904	-1.64818
y	-5.09551	3.84765	-1.24787
z	-1.00803	0.50385	-0.50418
μ [Debye]			5.40864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39047759	Eh
Final Single Point Energy	-1455.40399617
CPCM Dielectric	-0.02342831	Eh
Nuclear Repulsion	1289.84526383	Eh
Dispersion correction	-0.013518580	Eh

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