octhilinone_CONF257_octanol

Title:	octhilinone_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380215
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_CONF257_octanol
S	-3.183536	-0.784623	-1.107200
O	-2.300074	2.382266	0.729129
N	-2.188976	0.405963	-0.423811
C	2.003108	0.169025	1.086655
C	1.215919	-1.038694	0.585582
C	3.484960	-0.111574	1.322408
C	-0.296934	-0.838015	0.583813
C	4.269578	-0.457333	0.062050
C	-0.748281	0.231642	-0.401565
C	5.760446	-0.637586	0.322550
C	6.544819	-0.977619	-0.935527
C	-2.858627	1.448404	0.167186
C	-4.288851	1.234671	-0.002812
C	-4.580090	0.096264	-0.650239
H	1.557433	0.512480	2.026061
H	1.907561	1.003410	0.384304
H	1.444608	-1.898893	1.222093
H	1.540546	-1.313999	-0.422469
H	3.587263	-0.924288	2.050064
H	3.937586	0.769296	1.789119
H	-0.640143	-0.570924	1.587482
H	-0.778690	-1.787195	0.331220
H	4.125664	0.334699	-0.681791
H	3.875047	-1.373268	-0.389561
H	-0.404400	-0.005830	-1.411417
H	-0.330733	1.204846	-0.146645
H	6.163872	0.277233	0.768133
H	5.906087	-1.426759	1.067039
H	7.608368	-1.098778	-0.724055
H	6.192271	-1.908155	-1.384902
H	6.448236	-0.192984	-1.688633
H	-5.022940	1.932572	0.369374
H	-5.556920	-0.291665	-0.898971

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	1.713225
S1	N3	1.695189
O2	C12	1.224688
N3	C9	1.451373
N3	C12	1.372732
C4	C6	1.526499
C4	H15	1.095021
C4	H16	1.094817
C4	C5	1.526213
C5	H18	1.094231
C5	C7	1.526106
C5	H17	1.094252
C6	H20	1.094816
C6	C8	1.524361
C6	H19	1.095652
C7	H21	1.093838
C7	H22	1.093999
C7	C9	1.522777
C8	C10	1.524152
C8	H24	1.094780
C8	H23	1.096050
C9	H26	1.089246
C9	H25	1.092908
C10	H28	1.094655
C10	C11	1.521059
C10	H27	1.094619
C11	H31	1.091856
C11	H29	1.091117
C11	H30	1.091845
C12	C13	1.456064
C13	C14	1.341623
C13	H32	1.079108
C14	H33	1.080071

Solvation input


CPCM Dielectric	-0.02068181Eh
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	-958.86472157	Eh
Nuclear Repulsion	970.77632859	Eh
Electronic Energy	-1929.64105016	Eh
One Electron Energy	-3235.94748579	Eh
Two Electron Energy	1306.30643563	Eh
Potential Energy	-1914.37732787	Eh
Kinetic Energy	955.51260630	Eh
Virial Ratio	2.00350819
Dispersion correction	-0.011922969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.15786	-39.63404	-0.47618
y	-6.38488	4.56469	-1.82020
z	3.66466	-4.55513	-0.89047
μ [Debye]			5.29085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86472157	Eh
Final Single Point Energy	-958.87664454
CPCM Dielectric	-0.02068181	Eh
Nuclear Repulsion	970.77632859	Eh
Dispersion correction	-0.011922969	Eh

Report data

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