octhilinone_CONF488_octanol

Title:	octhilinone_CONF488_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380169
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_CONF488_octanol
S	-3.512091	-0.667915	-0.047913
O	-1.435873	2.464770	-0.292066
N	-2.153724	0.329334	0.126067
C	2.182297	-0.727257	0.447746
C	1.075510	-1.736354	0.160324
C	3.491329	-1.398016	0.847149
C	-0.211279	-1.123475	-0.382091
C	4.589230	-0.426194	1.271780
C	-0.904733	-0.216019	0.625141
C	5.034820	0.568050	0.201803
C	5.604017	-0.085609	-1.049147
C	-2.319028	1.615158	-0.326072
C	-3.681765	1.760766	-0.817042
C	-4.400114	0.631417	-0.725081
H	1.875919	-0.044255	1.247377
H	2.332631	-0.105247	-0.440666
H	0.853780	-2.308348	1.068115
H	1.440006	-2.464512	-0.570384
H	3.842749	-2.027754	0.022986
H	3.298477	-2.084010	1.678637
H	-0.892551	-1.929239	-0.671106
H	0.000982	-0.554762	-1.292229
H	5.460765	-1.001879	1.600743
H	4.247921	0.129163	2.151592
H	-0.281416	0.640573	0.879235
H	-1.098970	-0.751594	1.557755
H	4.202927	1.222632	-0.074785
H	5.792845	1.225369	0.636963
H	6.426223	-0.762414	-0.804724
H	4.854056	-0.665413	-1.590134
H	5.992254	0.661813	-1.743130
H	-4.053794	2.693206	-1.213702
H	-5.427983	0.474826	-1.018850

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	1.694088
S1	C14	1.713302
O2	C12	1.225953
N3	C12	1.372989
N3	C9	1.451366
C4	H16	1.094885
C4	C6	1.524141
C4	H15	1.095340
C4	C5	1.525079
C5	H18	1.094078
C5	H17	1.095639
C5	C7	1.525012
C6	C8	1.526478
C6	H20	1.095058
C6	H19	1.095130
C7	H22	1.094002
C7	H21	1.094037
C7	C9	1.522784
C8	H23	1.095081
C8	C10	1.527063
C8	H24	1.094981
C9	H26	1.092857
C9	H25	1.089421
C10	H28	1.093634
C10	C11	1.521884
C10	H27	1.094086
C11	H31	1.091320
C11	H30	1.091458
C11	H29	1.092625
C12	C13	1.455783
C13	C14	1.341608
C13	H32	1.079439
C14	H33	1.080433

Solvation input


CPCM Dielectric	-0.02071685Eh
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	-958.86372284	Eh
Nuclear Repulsion	982.30574747	Eh
Electronic Energy	-1941.16947031	Eh
One Electron Energy	-3259.08734288	Eh
Two Electron Energy	1317.91787256	Eh
Potential Energy	-1914.36985909	Eh
Kinetic Energy	955.50613625	Eh
Virial Ratio	2.00351394
Dispersion correction	-0.012376098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.60944	-37.71400	-1.10456
y	-7.22620	5.46177	-1.76443
z	1.32935	-1.27807	0.05128
μ [Debye]			5.29273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86372284	Eh
Final Single Point Energy	-958.87609894
CPCM Dielectric	-0.02071685	Eh
Nuclear Repulsion	982.30574747	Eh
Dispersion correction	-0.012376098	Eh

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