octhilinone_CONF539_octanol

Title:	octhilinone_CONF539_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380157
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_CONF539_octanol
S	-2.277894	1.163056	-1.550131
O	-3.104926	-0.478289	1.737103
N	-2.227267	-0.008694	-0.326207
C	2.549001	-1.617237	-0.229452
C	1.060762	-1.950677	-0.286438
C	2.994699	-0.965933	1.075449
C	0.146722	-0.732659	-0.219057
C	4.510080	-0.825771	1.207591
C	-1.309376	-1.127774	-0.424477
C	5.183465	0.041506	0.145581
C	4.689934	1.481154	0.119826
C	-3.036180	0.247584	0.753128
C	-3.758928	1.487156	0.504519
C	-3.441948	2.058636	-0.666862
H	2.801064	-0.973983	-1.078437
H	3.116097	-2.542568	-0.374024
H	0.809045	-2.638316	0.527689
H	0.860068	-2.493514	-1.215610
H	2.629867	-1.568397	1.913979
H	2.524207	0.014898	1.189386
H	0.446622	-0.010342	-0.985921
H	0.243608	-0.227858	0.745124
H	4.961281	-1.823202	1.186390
H	4.740029	-0.412950	2.195285
H	-1.619703	-1.847991	0.332639
H	-1.443850	-1.611696	-1.394686
H	6.260972	0.038550	0.332723
H	5.055199	-0.406293	-0.843967
H	3.640067	1.552601	-0.169208
H	4.792550	1.953572	1.099376
H	5.259958	2.079828	-0.592479
H	-4.470175	1.888850	1.210027
H	-3.831206	2.976729	-1.082037

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	1.695155
S1	C14	1.713841
O2	C12	1.224673
N3	C12	1.372947
N3	C9	1.450697
C4	C5	1.526200
C4	C6	1.524995
C4	H15	1.094572
C4	H16	1.094868
C5	C7	1.524328
C5	H18	1.094674
C5	H17	1.094994
C6	C8	1.527575
C6	H19	1.095079
C6	H20	1.093789
C7	H21	1.095337
C7	C9	1.522674
C7	H22	1.092637
C8	H23	1.094943
C8	H24	1.094914
C8	C10	1.527574
C9	H25	1.090064
C9	H26	1.092506
C10	H28	1.093701
C10	H27	1.093642
C10	C11	1.522111
C11	H31	1.091199
C11	H29	1.091268
C11	H30	1.092349
C12	C13	1.456266
C13	H32	1.079339
C13	C14	1.341342
C14	H33	1.080179

Solvation input


CPCM Dielectric	-0.02064377Eh
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	-958.86382399	Eh
Nuclear Repulsion	986.71272822	Eh
Electronic Energy	-1945.57655221	Eh
One Electron Energy	-3267.74942307	Eh
Two Electron Energy	1322.17287086	Eh
Potential Energy	-1914.37197436	Eh
Kinetic Energy	955.50815037	Eh
Virial Ratio	2.00351193
Dispersion correction	-0.012467109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.64917	-34.06273	0.58644
y	-5.76415	6.70228	0.93814
z	2.85261	-4.63566	-1.78305
μ [Debye]			5.33370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86382399	Eh
Final Single Point Energy	-958.8762911
CPCM Dielectric	-0.02064377	Eh
Nuclear Repulsion	986.71272822	Eh
Dispersion correction	-0.012467109	Eh

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