octhilinone_CONF74_octanol

Title:	octhilinone_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380135
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_CONF74_octanol
S	-2.883059	0.079609	1.062502
O	-1.960241	0.625706	-2.547589
N	-2.332729	-0.315135	-0.489907
C	1.900377	-1.279453	0.453114
C	0.611461	-0.947304	-0.287191
C	3.021117	-0.287632	0.168017
C	-0.512407	-1.929218	0.010238
C	4.316051	-0.622892	0.898065
C	-1.795886	-1.638746	-0.753814
C	5.475704	0.317460	0.581087
C	5.271473	1.742552	1.075278
C	-2.341668	0.724318	-1.387960
C	-2.872158	1.905369	-0.721529
C	-3.185050	1.690840	0.565216
H	2.228723	-2.288865	0.181403
H	1.703726	-1.305114	1.530867
H	0.801063	-0.930250	-1.365679
H	0.298718	0.066986	-0.017862
H	2.682880	0.717091	0.441305
H	3.213293	-0.259132	-0.910709
H	-0.713390	-1.953251	1.086725
H	-0.203188	-2.943844	-0.256901
H	4.610126	-1.646374	0.643010
H	4.136544	-0.622476	1.979409
H	-2.558534	-2.385999	-0.524370
H	-1.617754	-1.686041	-1.827882
H	6.389251	-0.084668	1.028137
H	5.649620	0.326311	-0.499942
H	5.086722	1.764430	2.151821
H	6.152740	2.357115	0.883650
H	4.427361	2.233051	0.588120
H	-2.986452	2.850101	-1.231031
H	-3.590867	2.396895	1.275137

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	1.713055
S1	N3	1.693712
O2	C12	1.224725
N3	C9	1.452513
N3	C12	1.373696
C4	C6	1.523498
C4	H15	1.095696
C4	H16	1.095847
C4	C5	1.523049
C5	H17	1.095160
C5	H18	1.095048
C5	C7	1.521742
C6	H20	1.096081
C6	C8	1.523884
C6	H19	1.094787
C7	H22	1.093822
C7	H21	1.095352
C7	C9	1.521666
C8	H23	1.095011
C8	H24	1.096142
C8	C10	1.526280
C9	H26	1.089766
C9	H25	1.092091
C10	H27	1.093677
C10	H28	1.094965
C10	C11	1.522111
C11	H31	1.091072
C11	H30	1.091348
C11	H29	1.092500
C12	C13	1.456170
C13	C14	1.341505
C13	H32	1.079432
C14	H33	1.080365

Solvation input


CPCM Dielectric	-0.02073729Eh
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	-958.86583278	Eh
Nuclear Repulsion	992.14442000	Eh
Electronic Energy	-1951.01025278	Eh
One Electron Energy	-3278.81080951	Eh
Two Electron Energy	1327.80055673	Eh
Potential Energy	-1914.38191388	Eh
Kinetic Energy	955.51608110	Eh
Virial Ratio	2.00350570
Dispersion correction	-0.012499671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.68593	-34.03850	-0.35257
y	-3.24811	2.97496	-0.27315
z	4.86122	-2.83219	2.02903
μ [Debye]			5.28051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86583278	Eh
Final Single Point Energy	-958.87833245
CPCM Dielectric	-0.02073729	Eh
Nuclear Repulsion	992.14442	Eh
Dispersion correction	-0.012499671	Eh

Report data

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