octhilinone_CONF63_octanol

Title:	octhilinone_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380142
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_CONF63_octanol
S	-2.973511	-0.070503	1.053520
O	-2.161729	0.649172	-2.554231
N	-2.358509	-0.352362	-0.501280
C	1.991124	-0.529448	0.415347
C	0.656065	-0.426449	-0.314083
C	2.906670	0.657397	0.135736
C	-0.263959	-1.603415	-0.021665
C	4.220388	0.642550	0.913109
C	-1.589410	-1.554332	-0.769305
C	5.162546	-0.498495	0.545845
C	6.491796	-0.419178	1.282413
C	-2.557884	0.670130	-1.395556
C	-3.299455	1.730642	-0.726653
C	-3.570287	1.457728	0.558347
H	2.483821	-1.463610	0.128870
H	1.809785	-0.598199	1.493993
H	0.830553	-0.361288	-1.393174
H	0.166009	0.509374	-0.026625
H	2.368166	1.579573	0.376762
H	3.121564	0.705991	-0.937418
H	-0.445555	-1.676271	1.055709
H	0.226441	-2.538680	-0.306152
H	4.007020	0.606352	1.987329
H	4.738172	1.592138	0.742190
H	-2.197645	-2.427779	-0.524575
H	-1.421613	-1.574824	-1.845739
H	4.691952	-1.461559	0.761542
H	5.342872	-0.483033	-0.533915
H	7.154514	-1.239703	1.002817
H	7.014708	0.513696	1.061628
H	6.351160	-0.466986	2.364265
H	-3.585948	2.639264	-1.233621
H	-4.101186	2.075691	1.267573

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	1.713718
S1	N3	1.695605
O2	C12	1.224706
N3	C9	1.451924
N3	C12	1.372942
C4	H15	1.094293
C4	H16	1.095941
C4	C6	1.524798
C4	C5	1.524815
C5	H17	1.095048
C5	C7	1.522236
C5	H18	1.094784
C6	H20	1.095537
C6	H19	1.094755
C6	C8	1.526560
C7	H22	1.093684
C7	H21	1.094998
C7	C9	1.522562
C8	H24	1.095003
C8	H23	1.095803
C8	C10	1.524640
C9	H26	1.089627
C9	H25	1.092132
C10	C11	1.521752
C10	H27	1.093378
C10	H28	1.094823
C11	H30	1.091988
C11	H31	1.092002
C11	H29	1.091160
C12	C13	1.456724
C13	C14	1.341289
C13	H32	1.079207
C14	H33	1.080154

Solvation input


CPCM Dielectric	-0.02076521Eh
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	-958.86574127	Eh
Nuclear Repulsion	988.84659295	Eh
Electronic Energy	-1947.71233422	Eh
One Electron Energy	-3272.19649581	Eh
Two Electron Energy	1324.48416159	Eh
Potential Energy	-1914.37640453	Eh
Kinetic Energy	955.51066326	Eh
Virial Ratio	2.00351129
Dispersion correction	-0.012518854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.39654	-36.74121	-0.34467
y	-3.85988	3.53183	-0.32806
z	5.12893	-3.11046	2.01847
μ [Debye]			5.27118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86574127	Eh
Final Single Point Energy	-958.87826012
CPCM Dielectric	-0.02076521	Eh
Nuclear Repulsion	988.84659295	Eh
Dispersion correction	-0.012518854	Eh

Report data

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