octhilinone_CONF23_octanol

Title:	octhilinone_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380221
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_CONF23_octanol
S	-2.891318	0.086226	0.876457
O	-0.670331	0.669298	-2.110953
N	-1.909885	-0.311683	-0.446209
C	1.585880	-1.572532	-0.411446
C	0.566816	-1.569640	0.722627
C	2.873983	-0.820040	-0.087366
C	-0.721191	-2.321324	0.405816
C	2.675226	0.678945	0.122352
C	-1.568002	-1.699584	-0.700386
C	3.976779	1.473493	0.185272
C	4.876716	1.096374	1.353936
C	-1.401033	0.765784	-1.131875
C	-1.889563	1.985567	-0.504238
C	-2.676882	1.756449	0.556965
H	1.147782	-1.138602	-1.313958
H	1.830887	-2.610095	-0.660206
H	0.323135	-0.543383	1.013624
H	1.021293	-2.024402	1.608283
H	3.580595	-0.969007	-0.911006
H	3.343108	-1.266732	0.795433
H	-1.323113	-2.412003	1.315294
H	-0.493227	-3.346483	0.099701
H	2.106279	0.858731	1.040174
H	2.057620	1.069631	-0.693481
H	-2.485639	-2.275036	-0.837943
H	-1.045988	-1.715293	-1.655566
H	4.525361	1.344403	-0.753290
H	3.737740	2.538733	0.249682
H	5.229126	0.065867	1.286809
H	5.760878	1.735012	1.394513
H	4.354230	1.202472	2.307596
H	-1.629133	2.965330	-0.875637
H	-3.166489	2.483774	1.188545

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	1.694399
S1	C14	1.713973
O2	C12	1.225491
N3	C12	1.374774
N3	C9	1.451812
C4	C6	1.526591
C4	H16	1.094736
C4	H15	1.093048
C4	C5	1.524671
C5	H18	1.094415
C5	C7	1.524585
C5	H17	1.094195
C6	H20	1.094964
C6	C8	1.526579
C6	H19	1.095388
C7	H21	1.094387
C7	H22	1.093904
C7	C9	1.525560
C8	H23	1.094724
C8	C10	1.526206
C8	H24	1.095288
C9	H26	1.088630
C9	H25	1.091845
C10	H28	1.093629
C10	H27	1.094763
C10	C11	1.522459
C11	H30	1.091443
C11	H31	1.092573
C11	H29	1.091166
C12	C13	1.456180
C13	C14	1.341088
C13	H32	1.079674
C14	H33	1.080560

Solvation input


CPCM Dielectric	-0.01887488Eh
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	-958.86307521	Eh
Nuclear Repulsion	1039.92780600	Eh
Electronic Energy	-1998.79088120	Eh
One Electron Energy	-3374.70011309	Eh
Two Electron Energy	1375.90923188	Eh
Potential Energy	-1914.36803970	Eh
Kinetic Energy	955.50496450	Eh
Virial Ratio	2.00351449
Dispersion correction	-0.014577559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.26872	-28.39904	-1.13031
y	-3.97530	3.70634	-0.26895
z	4.35068	-2.65862	1.69207
μ [Debye]			5.21722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86307521	Eh
Final Single Point Energy	-958.87765277
CPCM Dielectric	-0.01887488	Eh
Nuclear Repulsion	1039.927806	Eh
Dispersion correction	-0.014577559	Eh

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