molinate_CONF6_gas

Title:	molinate_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367301
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF6_gas
S	1.920594	-0.868600	0.446422
O	1.022467	1.608325	0.432352
N	-0.571876	0.039244	0.767525
C	-2.446601	-0.911606	-1.232120
C	-3.032977	0.495157	-1.119512
C	-2.303173	-1.620263	0.116102
C	-2.155407	1.527873	-0.421189
C	-0.983707	-1.348367	0.835788
C	-1.583916	1.074557	0.917448
C	0.699578	0.447669	0.542713
C	3.374080	0.107787	-0.021967
C	3.409723	0.473970	-1.493168
H	-3.111386	-1.502141	-1.866632
H	-1.482286	-0.885252	-1.749707
H	-3.273286	0.863471	-2.119968
H	-3.990841	0.421343	-0.592754
H	-2.368583	-2.702697	-0.017860
H	-3.151995	-1.358288	0.754475
H	-2.741454	2.436625	-0.257511
H	-1.322740	1.819556	-1.065093
H	-1.054636	-1.680407	1.877162
H	-0.215686	-1.961077	0.364027
H	-1.140206	1.923372	1.435386
H	-2.372118	0.689484	1.569471
H	3.414517	0.991923	0.612096
H	4.220457	-0.527290	0.244430
H	4.331434	1.010748	-1.724411
H	3.369988	-0.413432	-2.123739
H	2.575071	1.120725	-1.754721

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	1.812551
S1	C10	1.797976
O2	C10	1.209777
N3	C8	1.449044
N3	C10	1.354233
N3	C9	1.455533
C4	C5	1.528234
C4	H14	1.094758
C4	H13	1.092372
C4	C6	1.529859
C5	C7	1.524561
C5	H15	1.092848
C5	H16	1.095640
C6	H17	1.092652
C6	H18	1.093915
C6	C8	1.527372
C7	H19	1.093651
C7	H20	1.092257
C7	C9	1.524482
C8	H21	1.095327
C8	H22	1.089875
C9	H23	1.088864
C9	H24	1.093013
C11	C12	1.516507
C11	H25	1.088746
C11	H26	1.091166
C12	H27	1.091401
C12	H29	1.087817
C12	H28	1.089349

Total SCF energy

	Value	Units
Total Energy	-881.45341232	Eh
Nuclear Repulsion	871.60900939	Eh
Electronic Energy	-1753.06242171	Eh
One Electron Energy	-2935.86458785	Eh
Two Electron Energy	1182.80216614	Eh
Potential Energy	-1759.96152515	Eh
Kinetic Energy	878.50811284	Eh
Virial Ratio	2.00335262
Dispersion correction	-0.011990121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.94706	7.26727	-0.67979
y	0.14042	-0.74056	-0.60014
z	-6.27482	6.16082	-0.11400
μ [Debye]			2.32304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.45341232	Eh
Final Single Point Energy	-881.46540244
Nuclear Repulsion	871.60900939	Eh
Dispersion correction	-0.011990121	Eh

Report data

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