octhilinone_CONF216_octanol

Title:	octhilinone_CONF216_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380224
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_CONF216_octanol
S	-2.578491	0.222026	1.085505
O	-1.865514	0.193483	-2.612717
N	-2.096773	-0.408337	-0.412543
C	1.063485	-0.082402	-0.090307
C	0.904444	-1.600059	-0.105219
C	2.499319	0.386207	-0.322489
C	-0.448397	-2.138058	0.353782
C	3.450008	0.126470	0.840665
C	-1.653761	-1.789465	-0.510710
C	4.854078	0.663030	0.588597
C	5.801409	0.425475	1.754461
C	-2.171192	0.474782	-1.459874
C	-2.650938	1.753305	-0.954980
C	-2.898703	1.741090	0.363315
H	0.702197	0.321965	0.861981
H	0.436557	0.357813	-0.867566
H	1.661837	-2.051581	0.541878
H	1.113793	-1.972369	-1.113552
H	2.485667	1.461746	-0.525988
H	2.893061	-0.084347	-1.230645
H	-0.633038	-1.847015	1.393251
H	-0.395028	-3.229894	0.365999
H	3.511868	-0.945910	1.052507
H	3.043366	0.590778	1.746400
H	-2.491329	-2.441569	-0.251050
H	-1.431661	-1.965172	-1.563659
H	5.263538	0.198623	-0.314116
H	4.798777	1.735737	0.377353
H	5.441242	0.908643	2.665126
H	5.910037	-0.639511	1.969876
H	6.797554	0.820131	1.547611
H	-2.783665	2.611685	-1.595537
H	-3.258522	2.554367	0.976272

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	1.712206
S1	N3	1.695157
O2	C12	1.225404
N3	C9	1.453758
N3	C12	1.371984
C4	C5	1.526040
C4	C6	1.528111
C4	H16	1.091311
C4	H15	1.095853
C5	H17	1.093733
C5	H18	1.095069
C5	C7	1.526533
C6	H19	1.094707
C6	H20	1.095993
C6	C8	1.524533
C7	H22	1.093208
C7	H21	1.095123
C7	C9	1.523734
C8	H23	1.094853
C8	C10	1.524089
C8	H24	1.096036
C9	H25	1.092787
C9	H26	1.090368
C10	H28	1.094707
C10	C11	1.520890
C10	H27	1.094633
C11	H31	1.091259
C11	H29	1.092008
C11	H30	1.091970
C12	C13	1.455917
C13	H32	1.079234
C13	C14	1.341431
C14	H33	1.080095

Solvation input


CPCM Dielectric	-0.02043589Eh
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	-958.86210954	Eh
Nuclear Repulsion	1017.23796524	Eh
Electronic Energy	-1976.10007479	Eh
One Electron Energy	-3329.02308482	Eh
Two Electron Energy	1352.92301003	Eh
Potential Energy	-1914.37195280	Eh
Kinetic Energy	955.50984325	Eh
Virial Ratio	2.00350835
Dispersion correction	-0.013629809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.34629	-31.64738	-0.30108
y	-3.42933	3.47454	0.04521
z	5.69099	-3.62708	2.06391
μ [Debye]			5.30281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86210954	Eh
Final Single Point Energy	-958.87573935
CPCM Dielectric	-0.02043589	Eh
Nuclear Repulsion	1017.23796524	Eh
Dispersion correction	-0.013629809	Eh

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