eptc_CONF5_octanol

Title:	eptc_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368161
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF5_octanol
S	-1.716148	-0.391424	-0.837534
O	-0.893158	1.470480	0.842546
N	0.733937	0.110083	0.052315
C	1.770945	0.804014	0.806555
C	1.157952	-1.011903	-0.769655
C	2.390271	1.960734	0.034513
C	1.131278	-2.344204	-0.032862
C	-0.536941	0.533263	0.149895
C	3.513960	2.623695	0.815074
C	1.596802	-3.484523	-0.923736
C	-3.266181	0.394186	-0.320486
C	-3.783535	-0.101855	1.014125
H	2.538740	0.068332	1.055842
H	1.361452	1.154602	1.754060
H	2.172625	-0.798316	-1.113249
H	0.554262	-1.064868	-1.678658
H	2.772728	1.593654	-0.922298
H	1.616040	2.695921	-0.198734
H	1.769080	-2.279085	0.853011
H	0.117793	-2.540807	0.325291
H	3.962258	3.437313	0.243938
H	3.154031	3.043630	1.756234
H	4.309031	1.914148	1.052849
H	0.956920	-3.590102	-1.801984
H	2.617700	-3.326536	-1.276841
H	1.578428	-4.434773	-0.389526
H	-3.135818	1.475479	-0.331587
H	-3.968357	0.150980	-1.119455
H	-3.961834	-1.176916	0.995131
H	-3.088004	0.113438	1.823925
H	-4.729666	0.389236	1.250141

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	C8	1.794601
S1	C11	1.813043
O2	C8	1.218619
N3	C5	1.454055
N3	C8	1.343032
N3	C4	1.458014
C4	H14	1.090120
C4	H13	1.092191
C4	C6	1.522371
C5	H15	1.092354
C5	C7	1.522695
C5	H16	1.092490
C6	H17	1.093850
C6	H18	1.092858
C6	C9	1.520352
C7	H20	1.092739
C7	H19	1.093528
C7	C10	1.520098
C9	H21	1.090478
C9	H23	1.091848
C9	H22	1.091639
C10	H26	1.090272
C10	H25	1.091731
C10	H24	1.091749
C11	H27	1.089180
C11	H28	1.091124
C11	C12	1.514892
C12	H29	1.089912
C12	H30	1.088986
C12	H31	1.091805

Solvation input


CPCM Dielectric	-0.01589172Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-882.67742575	Eh
Nuclear Repulsion	861.03117198	Eh
Electronic Energy	-1743.70859773	Eh
One Electron Energy	-2916.09295861	Eh
Two Electron Energy	1172.38436088	Eh
Potential Energy	-1762.31988756	Eh
Kinetic Energy	879.64246181	Eh
Virial Ratio	2.00345022
Dispersion correction	-0.011653633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.04003	-9.16701	0.87301
y	-3.11346	2.18414	-0.92932
z	2.27332	-2.75225	-0.47893
μ [Debye]			3.46204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67742575	Eh
Final Single Point Energy	-882.68907938
CPCM Dielectric	-0.01589172	Eh
Nuclear Repulsion	861.03117198	Eh
Dispersion correction	-0.011653633	Eh

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