octhilinone_CONF544_gas

Title:	octhilinone_CONF544_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380316
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_CONF544_gas
S	-3.372661	-0.419254	-0.527402
O	-0.667169	1.937070	0.607468
N	-1.936720	0.072979	0.218993
C	1.949125	-1.825064	1.153274
C	1.015312	-2.365067	0.068285
C	2.644940	-0.506088	0.821403
C	-0.035564	-1.375569	-0.425790
C	3.499737	-0.559130	-0.439746
C	-0.964207	-0.894096	0.680878
C	4.239787	0.741385	-0.743463
C	5.301561	1.109531	0.284457
C	-1.682411	1.431607	0.176169
C	-2.827177	2.080083	-0.463191
C	-3.763561	1.216683	-0.878336
H	2.706454	-2.586910	1.362138
H	1.395927	-1.703846	2.089319
H	0.518061	-3.263633	0.447732
H	1.603727	-2.699530	-0.789504
H	3.269083	-0.234910	1.676937
H	1.908930	0.300112	0.730055
H	-0.629891	-1.843688	-1.215816
H	0.445115	-0.505097	-0.879482
H	2.869444	-0.804980	-1.299651
H	4.223954	-1.377978	-0.356232
H	-0.401665	-0.404181	1.475482
H	-1.492163	-1.734571	1.139229
H	4.712903	0.654176	-1.725186
H	3.515016	1.556396	-0.829734
H	4.871675	1.305955	1.266742
H	6.033667	0.307762	0.399129
H	5.843091	2.007574	-0.013705
H	-2.876534	3.150545	-0.585364
H	-4.693082	1.441770	-1.378787

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	1.718211
S1	N3	1.691545
O2	C12	1.213354
N3	C12	1.382887
N3	C9	1.447188
C4	H16	1.094030
C4	C6	1.527742
C4	H15	1.094340
C4	C5	1.529971
C5	H17	1.094833
C5	C7	1.525633
C5	H18	1.092657
C6	H20	1.095451
C6	H19	1.093174
C6	C8	1.524463
C7	H22	1.092982
C7	H21	1.093847
C7	C9	1.522796
C8	H24	1.096347
C8	H23	1.094143
C8	C10	1.526846
C9	H25	1.089893
C9	H26	1.093262
C10	H27	1.093263
C10	H28	1.094065
C10	C11	1.522995
C11	H31	1.090246
C11	H30	1.091770
C11	H29	1.090077
C12	C13	1.462803
C13	C14	1.339634
C13	H32	1.078541
C14	H33	1.079409

Total SCF energy

	Value	Units
Total Energy	-958.84388841	Eh
Nuclear Repulsion	1014.59811752	Eh
Electronic Energy	-1973.44200592	Eh
One Electron Energy	-3323.65291299	Eh
Two Electron Energy	1350.21090707	Eh
Potential Energy	-1914.37456956	Eh
Kinetic Energy	955.53068115	Eh
Virial Ratio	2.00346740
Dispersion correction	-0.013641453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.74301	-32.68616	-0.94315
y	-6.05668	5.27674	-0.77994
z	1.42741	-1.94487	-0.51747
μ [Debye]			3.37745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84388841	Eh
Final Single Point Energy	-958.85752986
Nuclear Repulsion	1014.59811752	Eh
Dispersion correction	-0.013641453	Eh

Report data

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