octhilinone_CONF114_octanol

Title:	octhilinone_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380267
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_CONF114_octanol
S	-3.036258	-0.031745	0.360307
O	0.131775	1.232236	-1.237310
N	-1.607897	-0.094162	-0.549033
C	1.804378	-1.990836	0.084891
C	0.467498	-1.899607	0.814029
C	2.960235	-1.368403	0.868085
C	-0.722774	-2.353387	-0.024191
C	3.005678	0.158643	0.816509
C	-1.152352	-1.359586	-1.096657
C	3.491953	0.708807	-0.518965
C	3.502621	2.228438	-0.561984
C	-0.918885	1.093114	-0.626198
C	-1.652925	2.101414	0.127494
C	-2.779165	1.631356	0.683705
H	1.735369	-1.522373	-0.901247
H	2.020560	-3.046993	-0.104001
H	0.295063	-0.880386	1.174415
H	0.520810	-2.520789	1.712919
H	3.910693	-1.759763	0.490540
H	2.897887	-1.699627	1.910180
H	-1.574941	-2.570700	0.627167
H	-0.489054	-3.297251	-0.526071
H	3.666243	0.524698	1.609247
H	2.016062	0.572451	1.035361
H	-1.946522	-1.785805	-1.713026
H	-0.328640	-1.121772	-1.768442
H	4.499470	0.328436	-0.717273
H	2.858148	0.336955	-1.327356
H	3.876533	2.599541	-1.518163
H	2.497285	2.629630	-0.425687
H	4.137910	2.648577	0.221136
H	-1.306743	3.120396	0.212019
H	-3.498358	2.171153	1.282610

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	1.694406
S1	C14	1.713648
O2	C12	1.223397
N3	C12	1.374888
N3	C9	1.452140
C4	H16	1.094478
C4	H15	1.093932
C4	C6	1.528666
C4	C5	1.525521
C5	H18	1.093944
C5	C7	1.524886
C5	H17	1.094725
C6	H19	1.095022
C6	C8	1.528592
C6	H20	1.095244
C7	H21	1.094386
C7	H22	1.094252
C7	C9	1.523929
C8	H23	1.094886
C8	H24	1.094748
C8	C10	1.524019
C9	H25	1.091915
C9	H26	1.089198
C10	H28	1.092465
C10	C11	1.520277
C10	H27	1.095034
C11	H30	1.090978
C11	H29	1.091699
C11	H31	1.092422
C12	C13	1.457235
C13	H32	1.079496
C13	C14	1.341172
C14	H33	1.080420

Solvation input


CPCM Dielectric	-0.01627009Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.86116294	Eh
Nuclear Repulsion	1054.83232741	Eh
Electronic Energy	-2013.69349034	Eh
One Electron Energy	-3404.72231740	Eh
Two Electron Energy	1391.02882706	Eh
Potential Energy	-1914.37320636	Eh
Kinetic Energy	955.51204342	Eh
Virial Ratio	2.00350505
Dispersion correction	-0.015331012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.90691	-25.58928	-1.68237
y	-4.88303	4.16148	-0.72155
z	1.81881	-0.86908	0.94973
μ [Debye]			5.24190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86116294	Eh
Final Single Point Energy	-958.87649395
CPCM Dielectric	-0.01627009	Eh
Nuclear Repulsion	1054.83232741	Eh
Dispersion correction	-0.015331012	Eh

Report data

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