octhilinone_CONF197_gas

Title:	octhilinone_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380407
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF197_gas
S	-2.862716	0.180604	0.689145
O	-0.290788	0.514357	-2.044581
N	-1.774002	-0.323753	-0.505560
C	1.612367	-1.916178	-0.192247
C	0.517902	-1.749452	0.856461
C	2.925049	-1.228302	0.172008
C	-0.809979	-2.394469	0.474502
C	2.844380	0.294916	0.188856
C	-1.516339	-1.734212	-0.706446
C	4.197876	0.956912	0.413773
C	4.122121	2.476910	0.422811
C	-1.116833	0.695127	-1.174251
C	-1.603042	1.966843	-0.639458
C	-2.511548	1.824072	0.333789
H	1.276057	-1.526220	-1.156285
H	1.795989	-2.985714	-0.338943
H	0.352483	-0.690135	1.070941
H	0.858641	-2.190382	1.798166
H	3.688010	-1.529537	-0.552602
H	3.277638	-1.589555	1.144908
H	-1.478288	-2.394023	1.341254
H	-0.655686	-3.447352	0.218949
H	2.153323	0.628491	0.969885
H	2.414649	0.642506	-0.756421
H	-2.460366	-2.245036	-0.913758
H	-0.917819	-1.800623	-1.614110
H	4.622239	0.605161	1.359588
H	4.893580	0.631515	-0.366039
H	3.466568	2.836507	1.218110
H	5.103063	2.927568	0.576790
H	3.728573	2.857213	-0.521439
H	-1.240981	2.911298	-1.013978
H	-3.017215	2.603357	0.883560

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	N3	1.693220
S1	C14	1.717726
O2	C12	1.213467
N3	C12	1.384607
N3	C9	1.447805
C4	C6	1.526103
C4	H16	1.095054
C4	H15	1.092951
C4	C5	1.524939
C5	H18	1.094226
C5	C7	1.524863
C5	H17	1.093397
C6	H20	1.096064
C6	C8	1.525446
C6	H19	1.094492
C7	H21	1.094484
C7	H22	1.094384
C7	C9	1.526277
C8	H23	1.094915
C8	C10	1.523410
C8	H24	1.095005
C9	H26	1.089261
C9	H25	1.093209
C10	C11	1.521911
C10	H28	1.094529
C10	H27	1.094705
C11	H30	1.090435
C11	H29	1.091586
C11	H31	1.091384
C12	C13	1.462759
C13	C14	1.339021
C13	H32	1.078586
C14	H33	1.079459

Total SCF energy

	Value	Units
Total Energy	-958.84626817	Eh
Nuclear Repulsion	1040.30950605	Eh
Electronic Energy	-1999.15577422	Eh
One Electron Energy	-3375.17186221	Eh
Two Electron Energy	1376.01608799	Eh
Potential Energy	-1914.37440413	Eh
Kinetic Energy	955.52813597	Eh
Virial Ratio	2.00347256
Dispersion correction	-0.014380400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.30132	-26.20187	-0.90055
y	-3.18789	3.11927	-0.06862
z	4.13451	-3.14485	0.98967
μ [Debye]			3.40557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84626817	Eh
Final Single Point Energy	-958.86064857
Nuclear Repulsion	1040.30950605	Eh
Dispersion correction	-0.014380400	Eh

Report data

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