octhilinone_CONF56_octanol

Title:	octhilinone_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380151
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_CONF56_octanol
S	-1.878281	0.184509	-1.597449
O	-1.145090	0.738480	2.055144
N	-1.766472	-0.188389	0.050896
C	1.295501	-1.297964	-0.185009
C	0.465636	-2.305378	0.605447
C	2.663432	-1.052457	0.438240
C	-0.943567	-2.557704	0.068779
C	3.502379	-0.007809	-0.293922
C	-2.000621	-1.548884	0.500667
C	2.881609	1.386522	-0.373830
C	2.543733	1.994518	0.979938
C	-1.315528	0.837807	0.846420
C	-1.087341	2.006213	0.007078
C	-1.340043	1.782433	-1.291277
H	0.764374	-0.349196	-0.267104
H	1.419770	-1.658584	-1.212180
H	0.400880	-1.986872	1.651286
H	1.005224	-3.257181	0.617877
H	3.221429	-1.994128	0.467229
H	2.535042	-0.755397	1.484219
H	-1.298812	-3.526360	0.429774
H	-0.923578	-2.642827	-1.022865
H	3.710536	-0.360844	-1.309326
H	4.475907	0.068635	0.201511
H	-2.054748	-1.504516	1.588127
H	-2.984779	-1.867703	0.150645
H	3.582100	2.044184	-0.896344
H	1.981262	1.364589	-0.994977
H	1.741577	1.457459	1.489444
H	3.411314	1.993652	1.644444
H	2.217385	3.030595	0.874736
H	-0.739098	2.944281	0.412107
H	-1.249161	2.477293	-2.113842

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	1.693693
S1	C14	1.713710
O2	C12	1.224716
N3	C12	1.374513
N3	C9	1.451918
C4	H15	1.090411
C4	C6	1.523138
C4	H16	1.095705
C4	C5	1.525903
C5	H17	1.095180
C5	C7	1.528900
C5	H18	1.094184
C6	H20	1.094898
C6	H19	1.094964
C6	C8	1.526821
C7	C9	1.523682
C7	H22	1.095140
C7	H21	1.093074
C8	H24	1.095013
C8	H23	1.094992
C8	C10	1.528365
C9	H25	1.089710
C9	H26	1.092121
C10	H27	1.093722
C10	H28	1.094043
C10	C11	1.522008
C11	H31	1.091341
C11	H30	1.092825
C11	H29	1.091551
C12	C13	1.456618
C13	H32	1.079487
C13	C14	1.341515
C14	H33	1.080603

Solvation input


CPCM Dielectric	-0.01921216Eh
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	-958.86160216	Eh
Nuclear Repulsion	1080.13936537	Eh
Electronic Energy	-2039.00096752	Eh
One Electron Energy	-3454.96619058	Eh
Two Electron Energy	1415.96522306	Eh
Potential Energy	-1914.36757528	Eh
Kinetic Energy	955.50597312	Eh
Virial Ratio	2.00351189
Dispersion correction	-0.016933317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.08623	-20.33414	-0.24791
y	-4.35330	4.01531	-0.33799
z	2.97028	-5.01478	-2.04450
μ [Debye]			5.30480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86160216	Eh
Final Single Point Energy	-958.87853548
CPCM Dielectric	-0.01921216	Eh
Nuclear Repulsion	1080.13936537	Eh
Dispersion correction	-0.016933317	Eh

Report data

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