octhilinone_CONF272_gas

Title:	octhilinone_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380384
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_CONF272_gas
S	-3.186294	-1.081397	-0.581359
O	-2.249389	2.559028	-0.374788
N	-2.176429	0.276655	-0.548166
C	1.918344	-1.326685	0.323894
C	1.245925	-0.202702	1.107856
C	3.403600	-1.492542	0.632810
C	-0.273242	-0.165372	0.975220
C	4.262329	-0.292540	0.250686
C	-0.740539	0.129421	-0.444934
C	5.752644	-0.537567	0.452367
C	6.606576	0.668387	0.089178
C	-2.825732	1.496090	-0.460292
C	-4.265780	1.237214	-0.487173
C	-4.572045	-0.065392	-0.541705
H	1.800357	-1.161909	-0.752033
H	1.403832	-2.268169	0.542703
H	1.652595	0.766357	0.803823
H	1.497113	-0.312523	2.167158
H	3.776351	-2.376808	0.106675
H	3.529832	-1.703837	1.700269
H	-0.675299	0.608105	1.633439
H	-0.697749	-1.116312	1.313664
H	3.964374	0.584535	0.833416
H	4.077533	-0.032937	-0.797909
H	-0.420168	-0.647884	-1.142044
H	-0.309781	1.068563	-0.794942
H	5.936109	-0.815963	1.494586
H	6.061566	-1.399486	-0.146838
H	6.348591	1.534352	0.700872
H	7.668222	0.467885	0.234614
H	6.465798	0.952907	-0.954848
H	-4.984868	2.040475	-0.454611
H	-5.554727	-0.511643	-0.567237

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	1.718762
S1	N3	1.692700
O2	C12	1.212155
N3	C9	1.447106
N3	C12	1.384319
C4	H15	1.094847
C4	C6	1.526081
C4	H16	1.094985
C4	C5	1.526460
C5	H18	1.094201
C5	C7	1.525403
C5	H17	1.094026
C6	C8	1.524283
C6	H20	1.095467
C6	H19	1.094389
C7	C9	1.523846
C7	H22	1.095006
C7	H21	1.092323
C8	H23	1.094355
C8	H24	1.095945
C8	C10	1.523730
C9	H26	1.090892
C9	H25	1.092155
C10	H27	1.094251
C10	H28	1.094250
C10	C11	1.521654
C11	H30	1.090158
C11	H31	1.091220
C11	H29	1.091156
C12	C13	1.463379
C13	H32	1.078599
C13	C14	1.339236
C14	H33	1.079563

Total SCF energy

	Value	Units
Total Energy	-958.84528851	Eh
Nuclear Repulsion	971.03974498	Eh
Electronic Energy	-1929.88503348	Eh
One Electron Energy	-3236.28715695	Eh
Two Electron Energy	1306.40212347	Eh
Potential Energy	-1914.37796264	Eh
Kinetic Energy	955.53267413	Eh
Virial Ratio	2.00346677
Dispersion correction	-0.012023756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.05973	-39.32478	-0.26505
y	-3.91630	2.56197	-1.35433
z	5.85936	-5.80061	0.05876
μ [Debye]			3.51091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84528851	Eh
Final Single Point Energy	-958.85731226
Nuclear Repulsion	971.03974498	Eh
Dispersion correction	-0.012023756	Eh

Report data

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