octhilinone_CONF95_gas

Title:	octhilinone_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380280
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_CONF95_gas
S	-0.990261	0.982522	0.873573
O	-3.102213	-0.200379	-2.005429
N	-1.741739	-0.115712	-0.170318
C	1.524605	-1.939812	0.501734
C	0.866688	-1.614861	-0.836016
C	3.024164	-1.647481	0.532962
C	-0.555185	-2.145653	-0.982231
C	3.408467	-0.180069	0.360340
C	-1.576685	-1.549246	-0.021504
C	2.961530	0.719454	1.506355
C	3.374627	2.170677	1.308583
C	-2.503623	0.450378	-1.175445
C	-2.435990	1.904088	-1.024505
C	-1.677322	2.297287	0.007035
H	1.375681	-3.002421	0.720347
H	1.026988	-1.400965	1.314483
H	1.472538	-2.048011	-1.638075
H	0.875516	-0.535757	-1.014131
H	3.507848	-2.236285	-0.252734
H	3.438578	-2.012543	1.477950
H	-0.557784	-3.229836	-0.830542
H	-0.908973	-1.979619	-2.001336
H	3.008337	0.205888	-0.582721
H	4.496854	-0.113592	0.265666
H	-1.315005	-1.757292	1.017653
H	-2.552083	-2.005511	-0.195633
H	1.875388	0.670737	1.617079
H	3.379590	0.341471	2.444596
H	3.063218	2.795182	2.146442
H	4.457432	2.266740	1.212649
H	2.928920	2.586690	0.403342
H	-2.960582	2.567540	-1.693893
H	-1.469371	3.306933	0.327323

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	1.691315
S1	C14	1.718007
O2	C12	1.212711
N3	C12	1.382464
N3	C9	1.450658
C4	H16	1.094778
C4	C6	1.528107
C4	H15	1.095038
C4	C5	1.525786
C5	H18	1.093741
C5	C7	1.524743
C5	H17	1.094519
C6	H20	1.094537
C6	H19	1.094513
C6	C8	1.526691
C7	H21	1.094746
C7	H22	1.091471
C7	C9	1.523863
C8	H23	1.094729
C8	H24	1.094518
C8	C10	1.523891
C9	H25	1.091607
C9	H26	1.090825
C10	H27	1.092858
C10	H28	1.094505
C10	C11	1.521779
C11	H30	1.091283
C11	H31	1.091413
C11	H29	1.090408
C12	C13	1.463089
C13	H32	1.078631
C13	C14	1.339499
C14	H33	1.079450

Total SCF energy

	Value	Units
Total Energy	-958.84392874	Eh
Nuclear Repulsion	1049.52782845	Eh
Electronic Energy	-2008.37175719	Eh
One Electron Energy	-3393.18205319	Eh
Two Electron Energy	1384.81029600	Eh
Potential Energy	-1914.37900646	Eh
Kinetic Energy	955.53507772	Eh
Virial Ratio	2.00346283
Dispersion correction	-0.014845001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.84801	-22.97778	0.87024
y	-5.48548	5.91584	0.43036
z	4.35270	-3.37891	0.97379
μ [Debye]			3.49512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84392874	Eh
Final Single Point Energy	-958.85877374
Nuclear Repulsion	1049.52782845	Eh
Dispersion correction	-0.014845001	Eh

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