octhilinone_CONF157_octanol

Title:	octhilinone_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380247
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_CONF157_octanol
S	-3.118165	-0.591522	0.588228
O	-1.268518	1.856165	-1.597416
N	-2.064682	-0.063761	-0.630986
C	1.853655	-1.380955	0.991583
C	0.803754	-0.694133	0.125725
C	2.803884	-0.414325	1.695540
C	-0.182221	-1.680104	-0.484842
C	3.666867	0.449832	0.778210
C	-1.250253	-1.026793	-1.350801
C	4.620244	-0.339965	-0.110469
C	5.552571	0.555977	-0.912284
C	-1.993413	1.298556	-0.783198
C	-2.906164	1.917846	0.168498
C	-3.548841	1.028950	0.940576
H	2.419650	-2.096100	0.386587
H	1.344723	-1.978346	1.755103
H	1.283316	-0.127764	-0.678197
H	0.267207	0.038468	0.738009
H	3.461142	-0.986337	2.358587
H	2.217003	0.241130	2.347298
H	-0.656133	-2.273805	0.303852
H	0.350288	-2.395099	-1.118604
H	4.252131	1.133098	1.402548
H	3.033355	1.089719	0.155667
H	-1.903198	-1.785229	-1.788164
H	-0.794309	-0.483699	-2.178335
H	5.213048	-1.019455	0.510780
H	4.055373	-0.974374	-0.799326
H	4.994226	1.226586	-1.568580
H	6.168591	1.176131	-0.257934
H	6.227410	-0.028346	-1.539872
H	-3.032935	2.987657	0.231350
H	-4.270943	1.229330	1.718338

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	1.695536
S1	C14	1.713348
O2	C12	1.224480
N3	C12	1.372645
N3	C9	1.452191
C4	C6	1.527372
C4	H16	1.094920
C4	H15	1.094442
C4	C5	1.524377
C5	H17	1.094095
C5	C7	1.522195
C5	H18	1.095207
C6	H19	1.094905
C6	C8	1.527417
C6	H20	1.094915
C7	H21	1.095040
C7	H22	1.093818
C7	C9	1.522298
C8	H24	1.094693
C8	H23	1.095073
C8	C10	1.523961
C9	H26	1.089793
C9	H25	1.092176
C10	H27	1.095022
C10	H28	1.093654
C10	C11	1.521464
C11	H31	1.091196
C11	H30	1.091900
C11	H29	1.091875
C12	C13	1.456832
C13	H32	1.079128
C13	C14	1.341370
C14	H33	1.080045

Solvation input


CPCM Dielectric	-0.02056884Eh
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	-958.86471850	Eh
Nuclear Repulsion	1008.53061558	Eh
Electronic Energy	-1967.39533408	Eh
One Electron Energy	-3311.66722172	Eh
Two Electron Energy	1344.27188764	Eh
Potential Energy	-1914.37902078	Eh
Kinetic Energy	955.51430228	Eh
Virial Ratio	2.00350640
Dispersion correction	-0.013136422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.64365	-33.58006	-0.93641
y	-4.78406	3.43301	-1.35106
z	1.88174	-0.55763	1.32411
μ [Debye]			5.36523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8647185	Eh
Final Single Point Energy	-958.87785493
CPCM Dielectric	-0.02056884	Eh
Nuclear Repulsion	1008.53061558	Eh
Dispersion correction	-0.013136422	Eh

Report data

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