eptc_CONF2_octanol

Title:	eptc_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368175
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_CONF2_octanol
S	-1.498719	-0.394533	0.846888
O	-0.784140	1.621505	-0.693988
N	0.853780	0.110774	-0.266139
C	1.856970	0.852117	-1.021707
C	1.276287	-1.160016	0.302095
C	2.821168	1.631132	-0.135521
C	1.018017	-2.347278	-0.616081
C	-0.397201	0.592880	-0.167552
C	2.150314	2.659800	0.760189
C	1.495425	-3.649314	0.005895
C	-3.055761	0.507530	0.629201
C	-3.780677	0.163352	-0.655723
H	1.354512	1.524940	-1.714371
H	2.413352	0.135352	-1.630392
H	0.806912	-1.316193	1.276284
H	2.345157	-1.083501	0.511364
H	3.405377	0.936811	0.475286
H	3.539159	2.125499	-0.795570
H	-0.049191	-2.411198	-0.840832
H	1.529257	-2.181803	-1.568590
H	1.573440	3.383829	0.182550
H	1.475462	2.193130	1.479955
H	2.894595	3.215308	1.332587
H	2.566047	-3.622914	0.218669
H	0.978357	-3.857676	0.944572
H	1.315240	-4.493159	-0.660760
H	-3.654674	0.223349	1.496373
H	-2.861228	1.575523	0.715652
H	-4.022580	-0.898555	-0.702095
H	-4.717546	0.720827	-0.713546
H	-3.189627	0.415889	-1.535135

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	1.793715
S1	C11	1.812591
O2	C8	1.218575
N3	C5	1.454754
N3	C8	1.344284
N3	C4	1.458377
C4	H14	1.092616
C4	C6	1.523768
C4	H13	1.088549
C5	H16	1.091848
C5	H15	1.092588
C5	C7	1.522938
C6	H17	1.093831
C6	H18	1.093423
C6	C9	1.520033
C7	H19	1.092489
C7	C10	1.519892
C7	H20	1.093628
C9	H21	1.091178
C9	H23	1.090955
C9	H22	1.091453
C10	H26	1.090399
C10	H24	1.091880
C10	H25	1.091736
C11	C12	1.514923
C11	H28	1.089002
C11	H27	1.091532
C12	H31	1.089257
C12	H30	1.091717
C12	H29	1.090098

Solvation input


CPCM Dielectric	-0.01592706Eh
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	-882.67646783	Eh
Nuclear Repulsion	874.75902272	Eh
Electronic Energy	-1757.43549055	Eh
One Electron Energy	-2943.63029336	Eh
Two Electron Energy	1186.19480281	Eh
Potential Energy	-1762.32078832	Eh
Kinetic Energy	879.64432049	Eh
Virial Ratio	2.00344702
Dispersion correction	-0.012437733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.28306	-6.40390	0.87916
y	-3.39308	2.35778	-1.03530
z	-1.46787	1.68639	0.21852
μ [Debye]			3.49672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67646783	Eh
Final Single Point Energy	-882.68890557
CPCM Dielectric	-0.01592706	Eh
Nuclear Repulsion	874.75902272	Eh
Dispersion correction	-0.012437733	Eh

Report data

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