octhilinone_CONF95_octanol

Title:	octhilinone_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380123
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_CONF95_octanol
S	-0.957289	0.969783	0.835071
O	-3.180400	-0.199567	-1.963149
N	-1.760461	-0.125479	-0.173501
C	1.516784	-1.929605	0.498960
C	0.868821	-1.615624	-0.846190
C	3.017049	-1.641710	0.540432
C	-0.554137	-2.143785	-0.997082
C	3.409109	-0.176031	0.368788
C	-1.578450	-1.561508	-0.032484
C	2.970727	0.726114	1.515899
C	3.383519	2.176321	1.316610
C	-2.536456	0.449755	-1.147383
C	-2.447076	1.896637	-1.017728
C	-1.646626	2.287599	-0.013602
H	1.363969	-2.990400	0.723903
H	1.013868	-1.385566	1.305005
H	1.475451	-2.063769	-1.639650
H	0.886820	-0.538993	-1.039334
H	3.505513	-2.234666	-0.239638
H	3.422098	-2.005990	1.490262
H	-0.558345	-3.228271	-0.850811
H	-0.900401	-1.973977	-2.019313
H	3.010084	0.213466	-0.573742
H	4.498287	-0.116801	0.273524
H	-1.314923	-1.772211	1.004861
H	-2.549401	-2.029111	-0.198889
H	1.885081	0.679424	1.633564
H	3.393493	0.349085	2.452747
H	3.067459	2.802443	2.152679
H	4.467322	2.275034	1.225328
H	2.939601	2.593663	0.410173
H	-2.980875	2.567718	-1.673426
H	-1.410042	3.296568	0.291715

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	1.691716
S1	C14	1.712329
O2	C12	1.225462
N3	C12	1.371681
N3	C9	1.454370
C4	H16	1.094811
C4	C6	1.528201
C4	H15	1.095097
C4	C5	1.525735
C5	C7	1.525297
C5	H18	1.093967
C5	H17	1.094720
C6	H20	1.094962
C6	H19	1.094853
C6	C8	1.526888
C7	H22	1.092561
C7	H21	1.094314
C7	C9	1.522732
C8	H23	1.095122
C8	H24	1.094939
C8	C10	1.523781
C9	H25	1.090838
C9	H26	1.090454
C10	H27	1.093001
C10	H28	1.094790
C10	C11	1.520925
C11	H30	1.092111
C11	H31	1.092184
C11	H29	1.091299
C12	C13	1.455427
C13	H32	1.079459
C13	C14	1.342327
C14	H33	1.080374

Solvation input


CPCM Dielectric	-0.02051424Eh
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	-958.86251428	Eh
Nuclear Repulsion	1049.69389295	Eh
Electronic Energy	-2008.55640723	Eh
One Electron Energy	-3393.55038409	Eh
Two Electron Energy	1384.99397686	Eh
Potential Energy	-1914.37634596	Eh
Kinetic Energy	955.51383168	Eh
Virial Ratio	2.00350459
Dispersion correction	-0.014835375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.95339	-22.59449	1.35890
y	-5.42849	6.05297	0.62448
z	4.38768	-2.91174	1.47593
μ [Debye]			5.34077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86251428	Eh
Final Single Point Energy	-958.87734965
CPCM Dielectric	-0.02051424	Eh
Nuclear Repulsion	1049.69389295	Eh
Dispersion correction	-0.014835375	Eh

Report data

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