octhilinone_CONF207_octanol

Title:	octhilinone_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380228
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_CONF207_octanol
S	-1.195761	0.507871	-1.658007
O	-3.028356	-0.167579	1.556209
N	-1.999246	-0.392565	-0.471623
C	1.042396	-1.057815	0.611594
C	0.439599	-2.230708	-0.157572
C	2.374362	-0.591690	0.040974
C	-0.997487	-2.577169	0.237989
C	2.984416	0.566027	0.820161
C	-2.075198	-1.842125	-0.549794
C	4.283249	1.085901	0.217451
C	4.877618	2.245158	1.003038
C	-2.442322	0.334598	0.604392
C	-2.092954	1.731700	0.394965
C	-1.432818	1.943266	-0.754771
H	1.171933	-1.352237	1.658637
H	0.354277	-0.208702	0.629113
H	1.073992	-3.105896	0.005418
H	0.489636	-2.036518	-1.235167
H	2.227429	-0.288280	-1.001633
H	3.080096	-1.429475	0.016020
H	-1.145334	-2.410186	1.308247
H	-1.181899	-3.641376	0.071623
H	3.163651	0.254585	1.855286
H	2.259231	1.386136	0.873850
H	-3.064923	-2.137134	-0.199462
H	-2.024969	-2.123677	-1.602976
H	5.011396	0.270596	0.161947
H	4.102442	1.400118	-0.815424
H	5.108377	1.953760	2.029912
H	5.802398	2.606319	0.550190
H	4.185871	3.088997	1.050725
H	-2.345831	2.501838	1.108173
H	-1.065123	2.881815	-1.143880

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	1.712422
S1	N3	1.692300
O2	C12	1.225387
N3	C9	1.453652
N3	C12	1.372185
C4	H15	1.095337
C4	C6	1.522174
C4	H16	1.093073
C4	C5	1.526649
C5	H18	1.096095
C5	C7	1.530268
C5	H17	1.093149
C6	C8	1.523026
C6	H20	1.095704
C6	H19	1.095754
C7	H21	1.093249
C7	H22	1.092805
C7	C9	1.523927
C8	H24	1.096063
C8	C10	1.523317
C8	H23	1.095721
C9	H26	1.091323
C9	H25	1.090559
C10	H28	1.094648
C10	C11	1.521282
C10	H27	1.094532
C11	H29	1.092077
C11	H31	1.092178
C11	H30	1.091204
C12	C13	1.455270
C13	H32	1.079687
C13	C14	1.342547
C14	H33	1.080500

Solvation input


CPCM Dielectric	-0.02100942Eh
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	-958.86330873	Eh
Nuclear Repulsion	1038.13015265	Eh
Electronic Energy	-1996.99346138	Eh
One Electron Energy	-3370.63527341	Eh
Two Electron Energy	1373.64181203	Eh
Potential Energy	-1914.37671874	Eh
Kinetic Energy	955.51341001	Eh
Virial Ratio	2.00350586
Dispersion correction	-0.014242698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.81397	-24.63922	1.17475
y	-2.34241	2.68124	0.33883
z	5.04776	-6.78144	-1.73368
μ [Debye]			5.39225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86330873	Eh
Final Single Point Energy	-958.87755143
CPCM Dielectric	-0.02100942	Eh
Nuclear Repulsion	1038.13015265	Eh
Dispersion correction	-0.014242698	Eh

Report data

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