prothiocarb_CONF32_gas

Title:	prothiocarb_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397839
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H18N2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
prothiocarb_CONF32_gas
S	-2.158149	0.518940	-1.066599
O	-1.585195	-1.703070	0.272426
N	2.750607	0.788299	-0.007643
N	0.129352	-0.721849	-0.840345
C	1.707407	-1.224529	1.013969
C	2.026575	0.261501	1.134199
C	1.163924	-1.609398	-0.360331
C	2.790085	2.232525	0.009352
C	4.081479	0.237567	-0.122879
C	-1.148868	-0.820000	-0.424864
C	-3.724733	0.158949	-0.228505
C	-3.760808	0.619526	1.215717
H	2.588080	-1.838184	1.222643
H	0.975030	-1.479496	1.782525
H	2.561627	0.443698	2.082302
H	1.085540	0.812707	1.209509
H	0.773491	-2.626121	-0.336326
H	1.961870	-1.592621	-1.102220
H	3.336807	2.646900	0.871203
H	1.776937	2.636467	0.034236
H	3.271075	2.604426	-0.896466
H	4.048687	-0.847068	-0.226151
H	4.724218	0.470970	0.741014
H	4.569654	0.631268	-1.015319
H	0.441675	0.126877	-1.284117
H	-4.481151	0.671231	-0.824290
H	-3.912754	-0.910542	-0.310801
H	-4.744288	0.425141	1.647090
H	-3.025105	0.085103	1.812953
H	-3.562657	1.687439	1.297371

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.812783
S1	C10	1.795336
O2	C10	1.206817
N3	C8	1.444865
N3	C9	1.444924
N3	C6	1.451048
N4	C7	1.445163
N4	H25	1.007380
N4	C10	1.347629
C5	C7	1.527154
C5	C6	1.524667
C5	H13	1.093482
C5	H14	1.091816
C6	H15	1.103801
C6	H16	1.093182
C7	H18	1.089678
C7	H17	1.089376
C8	H19	1.101544
C8	H20	1.090989
C8	H21	1.090948
C9	H23	1.101772
C9	H22	1.090034
C9	H24	1.090763
C11	H26	1.090670
C11	C12	1.516315
C11	H27	1.089007
C12	H30	1.089206
C12	H28	1.091376
C12	H29	1.087914

Total SCF energy

	Value	Units
Total Energy	-898.69287843	Eh
Nuclear Repulsion	859.47007889	Eh
Electronic Energy	-1758.16295732	Eh
One Electron Energy	-2935.27030029	Eh
Two Electron Energy	1177.10734297	Eh
Potential Energy	-1794.39146860	Eh
Kinetic Energy	895.69859017	Eh
Virial Ratio	2.00334296
Dispersion correction	-0.011872743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.03873	-11.19045	0.84828
y	4.32324	-3.72904	0.59420
z	7.03870	-6.98438	0.05432
μ [Debye]			2.63612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.69287843	Eh
Final Single Point Energy	-898.70475118
Nuclear Repulsion	859.47007889	Eh
Dispersion correction	-0.011872743	Eh

Report data

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