octhilinone_CONF337_octanol

Title:	octhilinone_CONF337_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380200
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_CONF337_octanol
S	-3.234018	-0.949412	0.268734
O	-2.499308	2.259060	-1.558132
N	-2.326626	0.186120	-0.601324
C	2.292306	0.188462	1.351318
C	1.425067	-0.006664	0.112507
C	3.792748	0.072949	1.093766
C	-0.055552	0.208324	0.400382
C	4.240606	-1.307480	0.623316
C	-0.911532	-0.030300	-0.835600
C	5.756227	-1.476977	0.548815
C	6.436761	-0.559700	-0.458180
C	-3.010162	1.324057	-0.954762
C	-4.385898	1.198122	-0.494802
C	-4.621012	0.053009	0.162590
H	1.998503	-0.538592	2.116119
H	2.083735	1.175259	1.776031
H	1.568993	-1.013461	-0.290926
H	1.749012	0.686565	-0.671387
H	4.324724	0.319861	2.018648
H	4.087588	0.833514	0.364152
H	-0.222866	1.226899	0.761489
H	-0.371705	-0.465987	1.202874
H	3.810859	-1.528256	-0.358838
H	3.835619	-2.061561	1.306569
H	-0.768499	-1.044506	-1.214286
H	-0.622094	0.647767	-1.638142
H	6.188532	-1.312907	1.540885
H	5.981164	-2.515400	0.290633
H	6.334378	0.493313	-0.192170
H	7.505558	-0.770570	-0.522993
H	6.017782	-0.688102	-1.458800
H	-5.123497	1.966046	-0.673153
H	-5.549614	-0.279435	0.603350

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	1.694047
S1	C14	1.714604
O2	C12	1.224442
N3	C12	1.373696
N3	C9	1.450591
C4	H16	1.094373
C4	H15	1.095376
C4	C6	1.526762
C4	C5	1.524739
C5	H18	1.095444
C5	H17	1.094127
C5	C7	1.523589
C6	H20	1.094407
C6	H19	1.095158
C6	C8	1.525609
C7	H21	1.093566
C7	H22	1.094825
C7	C9	1.522266
C8	C10	1.526888
C8	H24	1.095211
C8	H23	1.094555
C9	H25	1.092005
C9	H26	1.089781
C10	C11	1.522683
C10	H27	1.094536
C10	H28	1.093424
C11	H29	1.090908
C11	H31	1.092369
C11	H30	1.091327
C12	C13	1.456047
C13	H32	1.079615
C13	C14	1.341166
C14	H33	1.080319

Solvation input


CPCM Dielectric	-0.02057437Eh
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	-958.86483480	Eh
Nuclear Repulsion	965.20062291	Eh
Electronic Energy	-1924.06545771	Eh
One Electron Energy	-3224.73086145	Eh
Two Electron Energy	1300.66540374	Eh
Potential Energy	-1914.37486570	Eh
Kinetic Energy	955.51003090	Eh
Virial Ratio	2.00351101
Dispersion correction	-0.011844164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.34549	-40.70793	-0.36244
y	-4.45354	2.69594	-1.75760
z	4.71337	-3.58386	1.12951
μ [Debye]			5.38976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8648348	Eh
Final Single Point Energy	-958.87667896
CPCM Dielectric	-0.02057437	Eh
Nuclear Repulsion	965.20062291	Eh
Dispersion correction	-0.011844164	Eh

Report data

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