thiobencarb_CONF4_gas

Title:	thiobencarb_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365747
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_CONF4_gas
Cl	4.980189	-1.228085	-0.950912
S	-1.194464	0.867237	1.348085
O	-1.862975	0.954493	-1.211353
N	-3.163912	-0.374508	0.074409
C	-3.988620	-0.751690	-1.064449
C	-3.492750	-0.957735	1.362424
C	-2.136959	0.475529	-0.133726
C	-5.147060	0.206673	-1.292220
C	-2.774031	-2.272502	1.621779
C	0.107047	1.913665	0.625323
C	1.322605	1.136998	0.221997
C	1.438762	0.596733	-1.055268
C	2.358632	0.931474	1.126316
C	2.559838	-0.130778	-1.420200
C	3.485759	0.206044	0.776550
C	3.577981	-0.322875	-0.500221
H	-3.364405	-0.808318	-1.954863
H	-4.361624	-1.761368	-0.878379
H	-3.284845	-0.243168	2.160930
H	-4.574526	-1.106480	1.386083
H	-4.781050	1.206734	-1.520498
H	-5.759219	-0.126730	-2.130706
H	-5.793049	0.271050	-0.415432
H	-1.694098	-2.130637	1.631607
H	-3.069900	-2.685250	2.586500
H	-3.012401	-3.012117	0.856720
H	0.348024	2.639221	1.402764
H	-0.327257	2.456040	-0.212981
H	0.641244	0.741684	-1.771518
H	2.290152	1.344304	2.125795
H	2.641695	-0.544152	-2.415976
H	4.285451	0.056041	1.488486

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	1.728790
S2	C10	1.819705
S2	C7	1.799304
O3	C7	1.210683
N4	C7	1.349265
N4	C6	1.451644
N4	C5	1.455818
C5	H17	1.088893
C5	H18	1.092339
C5	C8	1.520632
C6	H20	1.092211
C6	C9	1.520669
C6	H19	1.091532
C8	H21	1.089126
C8	H22	1.090392
C8	H23	1.090964
C9	H24	1.089256
C9	H25	1.090223
C9	H26	1.090489
C10	C11	1.497820
C10	H28	1.088827
C10	H27	1.090374
C11	C13	1.390462
C11	C12	1.391684
C12	H29	1.081693
C12	C14	1.385373
C13	H30	1.083548
C13	C15	1.385280
C14	H31	1.081272
C14	C16	1.385597
C15	C16	1.385065
C15	H32	1.081139

Total SCF energy

	Value	Units
Total Energy	-1455.38294685	Eh
Nuclear Repulsion	1298.24193612	Eh
Electronic Energy	-2753.62488297	Eh
One Electron Energy	-4575.01781790	Eh
Two Electron Energy	1821.39293493	Eh
Potential Energy	-2906.74673034	Eh
Kinetic Energy	1451.36378349	Eh
Virial Ratio	2.00276923
Dispersion correction	-0.013713334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.76250	33.50985	-1.25265
y	-1.99505	1.72837	-0.26668
z	3.58604	-2.90748	0.67856
μ [Debye]			3.68403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38294685	Eh
Final Single Point Energy	-1455.39666019
Nuclear Repulsion	1298.24193612	Eh
Dispersion correction	-0.013713334	Eh

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