octhilinone_CONF51_gas

Title:	octhilinone_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380323
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_CONF51_gas
S	-2.998190	-0.125575	1.070009
O	-2.394411	0.484024	-2.598380
N	-2.332322	-0.364347	-0.467845
C	1.884022	0.638698	0.420548
C	0.608078	0.293518	-0.340551
C	3.058577	-0.295625	0.154853
C	0.000839	-1.046966	0.053103
C	4.332899	0.144246	0.864183
C	-1.302168	-1.359488	-0.672715
C	5.521034	-0.773274	0.606694
C	6.785961	-0.316091	1.318663
C	-2.783007	0.502142	-1.450899
C	-3.771061	1.392176	-0.839766
C	-3.962237	1.162236	0.465198
H	1.671350	0.658390	1.495243
H	2.180176	1.658739	0.157711
H	0.804014	0.302461	-1.417459
H	-0.125396	1.084738	-0.164408
H	3.241294	-0.349426	-0.924253
H	2.810364	-1.314477	0.469089
H	-0.157084	-1.075817	1.137210
H	0.694370	-1.862762	-0.167964
H	4.146500	0.200914	1.942426
H	4.588619	1.162678	0.551888
H	-1.681660	-2.339576	-0.371502
H	-1.138874	-1.395639	-1.749940
H	5.269768	-1.790185	0.923128
H	5.707099	-0.831608	-0.469980
H	7.623312	-0.985814	1.121661
H	7.082196	0.683633	0.996461
H	6.640842	-0.280494	2.399747
H	-4.274570	2.154371	-1.413261
H	-4.630901	1.680499	1.135792

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	1.692745
S1	C14	1.718616
O2	C12	1.211630
N3	C9	1.446891
N3	C12	1.385754
C4	H16	1.094200
C4	H15	1.095713
C4	C6	1.524183
C4	C5	1.525272
C5	H17	1.094624
C5	H18	1.093179
C5	C7	1.523352
C6	H19	1.095787
C6	H20	1.094721
C6	C8	1.523329
C7	H22	1.093334
C7	H21	1.095929
C7	C9	1.523912
C8	H23	1.095702
C8	H24	1.095502
C8	C10	1.523092
C9	H26	1.090131
C9	H25	1.093305
C10	C11	1.521827
C10	H27	1.094245
C10	H28	1.094189
C11	H31	1.091361
C11	H29	1.090181
C11	H30	1.091337
C12	C13	1.463521
C13	C14	1.338787
C13	H32	1.078591
C14	H33	1.079539

Total SCF energy

	Value	Units
Total Energy	-958.84629313	Eh
Nuclear Repulsion	983.69636379	Eh
Electronic Energy	-1942.54265692	Eh
One Electron Energy	-3261.66464877	Eh
Two Electron Energy	1319.12199185	Eh
Potential Energy	-1914.38349715	Eh
Kinetic Energy	955.53720402	Eh
Virial Ratio	2.00346307
Dispersion correction	-0.012470303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.13397	-38.26067	-0.12670
y	-2.47215	2.36314	-0.10901
z	5.32752	-3.98772	1.33980
μ [Debye]			3.43189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84629313	Eh
Final Single Point Energy	-958.85876343
Nuclear Repulsion	983.69636379	Eh
Dispersion correction	-0.012470303	Eh

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