octhilinone_CONF460_octanol

Title:	octhilinone_CONF460_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380171
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_CONF460_octanol
S	-2.815849	-0.218071	0.970140
O	-1.142018	0.938486	-2.199571
N	-2.035186	-0.351315	-0.526658
C	0.992293	-0.489235	0.809735
C	0.831691	-1.508936	-0.315901
C	2.245909	0.372895	0.688524
C	-0.479403	-2.298710	-0.282211
C	3.555689	-0.401534	0.797856
C	-1.643811	-1.657193	-1.025261
C	4.794781	0.487193	0.866079
C	5.046031	1.298300	-0.397298
C	-1.718659	0.845405	-1.123263
C	-2.187254	1.925698	-0.266023
C	-2.771814	1.491558	0.860858
H	1.004292	-1.017326	1.769804
H	0.125724	0.174511	0.848954
H	1.658967	-2.220927	-0.263604
H	0.932102	-1.007976	-1.284486
H	2.222734	1.134263	1.475575
H	2.207965	0.919493	-0.259371
H	-0.763574	-2.513934	0.753243
H	-0.331717	-3.274003	-0.752756
H	3.660068	-1.090609	-0.046537
H	3.519832	-1.028259	1.695523
H	-2.514456	-2.315923	-1.000391
H	-1.387304	-1.518996	-2.075273
H	4.708791	1.163081	1.723084
H	5.668880	-0.139484	1.064443
H	5.971381	1.871787	-0.320318
H	5.135561	0.650298	-1.272251
H	4.244033	2.010400	-0.598033
H	-2.059587	2.964604	-0.530434
H	-3.201113	2.084962	1.655394

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	1.713684
S1	N3	1.693397
O2	C12	1.224589
N3	C9	1.451584
N3	C12	1.374142
C4	H15	1.095790
C4	C6	1.526274
C4	C5	1.527298
C4	H16	1.092263
C5	H18	1.095080
C5	C7	1.530962
C5	H17	1.092727
C6	C8	1.525522
C6	H19	1.095293
C6	H20	1.094858
C7	H21	1.095098
C7	H22	1.092895
C7	C9	1.522995
C8	C10	1.526381
C8	H23	1.094860
C8	H24	1.095389
C9	H26	1.089688
C9	H25	1.092047
C10	H27	1.094841
C10	C11	1.522216
C10	H28	1.093673
C11	H29	1.091369
C11	H30	1.092458
C11	H31	1.091138
C12	C13	1.456528
C13	C14	1.341659
C13	H32	1.079601
C14	H33	1.080608

Solvation input


CPCM Dielectric	-0.01993030Eh
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	-958.86113406	Eh
Nuclear Repulsion	1032.59104767	Eh
Electronic Energy	-1991.45218173	Eh
One Electron Energy	-3359.89145536	Eh
Two Electron Energy	1368.43927362	Eh
Potential Energy	-1914.36858863	Eh
Kinetic Energy	955.50745457	Eh
Virial Ratio	2.00350984
Dispersion correction	-0.014345741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.11238	-29.89558	-0.78320
y	-3.00003	2.37175	-0.62827
z	2.48449	-0.65364	1.83086
μ [Debye]			5.30753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86113406	Eh
Final Single Point Energy	-958.8754798
CPCM Dielectric	-0.0199303	Eh
Nuclear Repulsion	1032.59104767	Eh
Dispersion correction	-0.014345741	Eh

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