octhilinone_CONF216_gas

Title:	octhilinone_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380397
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_CONF216_gas
S	-2.584851	0.238058	1.103567
O	-1.860749	0.168086	-2.592629
N	-2.083946	-0.401976	-0.382172
C	1.073172	-0.063356	-0.118670
C	0.918976	-1.581941	-0.133784
C	2.511104	0.404885	-0.335346
C	-0.419390	-2.120870	0.364681
C	3.452550	0.122603	0.829794
C	-1.646246	-1.779086	-0.474454
C	4.862185	0.653344	0.599314
C	5.794895	0.389345	1.772384
C	-2.176966	0.462211	-1.459590
C	-2.694915	1.738140	-0.965654
C	-2.944218	1.739027	0.349730
H	0.701811	0.339574	0.830339
H	0.451893	0.372274	-0.901589
H	1.696435	-2.033912	0.488190
H	1.099489	-1.949509	-1.149060
H	2.502450	1.482839	-0.522781
H	2.909561	-0.051196	-1.248256
H	-0.578094	-1.811130	1.403470
H	-0.361066	-3.212512	0.393941
H	3.507824	-0.953074	1.024830
H	3.041089	0.571326	1.740924
H	-2.476631	-2.432416	-0.191270
H	-1.448718	-1.956490	-1.532134
H	5.275504	0.200528	-0.306929
H	4.816117	1.728686	0.402393
H	5.426158	0.861304	2.684609
H	5.887044	-0.679536	1.972201
H	6.796789	0.775772	1.584291
H	-2.848390	2.578088	-1.624574
H	-3.325646	2.552644	0.947791

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	C14	1.717650
S1	N3	1.693508
O2	C12	1.212551
N3	C9	1.447940
N3	C12	1.384305
C4	C5	1.526468
C4	C6	1.527693
C4	H16	1.090286
C4	H15	1.095847
C5	H17	1.093422
C5	H18	1.094750
C5	C7	1.526478
C6	H19	1.094163
C6	H20	1.095528
C6	C8	1.524321
C7	H22	1.093590
C7	H21	1.095540
C7	C9	1.525169
C8	H23	1.094612
C8	C10	1.523771
C8	H24	1.095815
C9	H25	1.093880
C9	H26	1.090494
C10	C11	1.521754
C10	H28	1.094194
C10	H27	1.094144
C11	H29	1.091268
C11	H31	1.090182
C11	H30	1.091295
C12	C13	1.462955
C13	H32	1.078537
C13	C14	1.338801
C14	H33	1.079415

Total SCF energy

	Value	Units
Total Energy	-958.84312272	Eh
Nuclear Repulsion	1016.89335977	Eh
Electronic Energy	-1975.73648249	Eh
One Electron Energy	-3328.12354699	Eh
Two Electron Energy	1352.38706450	Eh
Potential Energy	-1914.37714482	Eh
Kinetic Energy	955.53402210	Eh
Virial Ratio	2.00346309
Dispersion correction	-0.013626367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.36723	-31.56366	-0.19643
y	-3.45124	3.54757	0.09633
z	5.57517	-4.25125	1.32393
μ [Debye]			3.41079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84312272	Eh
Final Single Point Energy	-958.85674909
Nuclear Repulsion	1016.89335977	Eh
Dispersion correction	-0.013626367	Eh

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