octhilinone_CONF69_gas

Title:	octhilinone_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380298
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_CONF69_gas
S	-2.999170	-0.158835	1.018151
O	-1.896842	0.933857	-2.414821
N	-2.335611	-0.302512	-0.533031
C	1.895940	-1.165620	0.503665
C	0.627436	-0.793954	-0.253198
C	2.972947	-0.090994	0.427790
C	-0.444426	-1.871313	-0.167975
C	4.231912	-0.454666	1.206045
C	-1.709761	-1.538920	-0.949325
C	5.300575	0.635101	1.215824
C	5.884632	0.943607	-0.156593
C	-2.353287	0.854545	-1.295048
C	-3.001899	1.899630	-0.502092
C	-3.375767	1.490780	0.716644
H	2.295478	-2.107544	0.111963
H	1.648811	-1.358765	1.553446
H	0.864375	-0.597920	-1.303615
H	0.235636	0.147014	0.144794
H	2.570255	0.853201	0.811238
H	3.218059	0.092621	-0.622525
H	-0.692218	-2.065107	0.881315
H	-0.054486	-2.815671	-0.559643
H	4.658890	-1.376927	0.796732
H	3.954029	-0.687066	2.238955
H	-2.433644	-2.354394	-0.872062
H	-1.482061	-1.411036	-2.007631
H	4.880111	1.548579	1.647734
H	6.108173	0.331001	1.886753
H	5.133069	1.335737	-0.842181
H	6.679357	1.686955	-0.089830
H	6.310659	0.048530	-0.613875
H	-3.143612	2.895975	-0.890311
H	-3.867594	2.068491	1.484603

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	1.718709
S1	N3	1.693257
O2	C12	1.211827
N3	C9	1.446960
N3	C12	1.385555
C4	C6	1.523326
C4	H15	1.095574
C4	H16	1.095636
C4	C5	1.523181
C5	H17	1.094507
C5	C7	1.522121
C5	H18	1.094224
C6	H20	1.094055
C6	C8	1.524116
C6	H19	1.095763
C7	H21	1.095430
C7	H22	1.094198
C7	C9	1.523833
C8	H23	1.095633
C8	H24	1.094592
C8	C10	1.526345
C9	H26	1.090052
C9	H25	1.093149
C10	H28	1.093086
C10	H27	1.094431
C10	C11	1.523098
C11	H30	1.090235
C11	H29	1.090249
C11	H31	1.091682
C12	C13	1.463448
C13	C14	1.338751
C13	H32	1.078657
C14	H33	1.079539

Total SCF energy

	Value	Units
Total Energy	-958.84633472	Eh
Nuclear Repulsion	990.53233687	Eh
Electronic Energy	-1949.37867159	Eh
One Electron Energy	-3275.39286766	Eh
Two Electron Energy	1326.01419607	Eh
Potential Energy	-1914.38281399	Eh
Kinetic Energy	955.53647927	Eh
Virial Ratio	2.00346387
Dispersion correction	-0.012505009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.78153	-35.04858	-0.26705
y	-3.57621	3.26745	-0.30876
z	3.51533	-2.20670	1.30863
μ [Debye]			3.48436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84633472	Eh
Final Single Point Energy	-958.85883973
Nuclear Repulsion	990.53233687	Eh
Dispersion correction	-0.012505009	Eh

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