vernolate_CONF179_octanol

Title:	vernolate_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365608
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF179_octanol
S	-1.178792	-0.546767	-0.327350
O	-0.601264	1.562415	1.135578
N	1.193903	0.479890	0.264320
C	1.744404	-0.628477	-0.497681
C	2.153606	1.396451	0.866763
C	1.986523	-1.880482	0.335817
C	2.693003	2.435958	-0.109598
C	-0.122290	0.661379	0.469211
C	2.590654	-2.995217	-0.503336
C	1.628701	3.340900	-0.710654
C	-2.812834	0.067174	0.178945
C	-3.896694	-0.762171	-0.493794
C	-3.928546	-2.221962	-0.066159
H	2.686452	-0.289988	-0.933191
H	1.101324	-0.855142	-1.351615
H	2.980158	0.800472	1.258963
H	1.692310	1.887214	1.721686
H	2.653595	-1.637080	1.167243
H	1.044739	-2.214625	0.777375
H	3.426678	3.037755	0.433536
H	3.248328	1.938059	-0.909844
H	3.546032	-2.694706	-0.937999
H	2.769760	-3.888230	0.095805
H	1.929697	-3.278749	-1.324632
H	0.911944	2.780816	-1.313705
H	1.071701	3.876858	0.059330
H	2.083077	4.085554	-1.365472
H	-2.901403	1.112728	-0.113813
H	-2.901568	0.006443	1.264149
H	-4.851406	-0.292255	-0.245290
H	-3.796877	-0.689290	-1.579884
H	-3.026762	-2.759860	-0.363347
H	-4.026136	-2.315048	1.017210
H	-4.775748	-2.738246	-0.519433

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	C11	1.817512
S1	C8	1.791737
O2	C8	1.218740
N3	C4	1.453332
N3	C5	1.457413
N3	C8	1.344352
C4	C6	1.523436
C4	H14	1.091649
C4	H15	1.092764
C5	H16	1.091879
C5	C7	1.524731
C5	H17	1.088364
C6	H18	1.093389
C6	C9	1.520456
C6	H19	1.092512
C7	H20	1.093359
C7	H21	1.093930
C7	C10	1.520831
C9	H24	1.091688
C9	H22	1.091781
C9	H23	1.090193
C10	H27	1.090758
C10	H25	1.091378
C10	H26	1.091043
C11	H29	1.090518
C11	H28	1.089374
C11	C12	1.521560
C12	H31	1.093100
C12	C13	1.521472
C12	H30	1.092726
C13	H32	1.091270
C13	H33	1.091731
C13	H34	1.090760

Solvation input


CPCM Dielectric	-0.01682948Eh
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	-921.99358058	Eh
Nuclear Repulsion	973.79169632	Eh
Electronic Energy	-1895.78527690	Eh
One Electron Energy	-3193.55465727	Eh
Two Electron Energy	1297.76938037	Eh
Potential Energy	-1840.74417752	Eh
Kinetic Energy	918.75059694	Eh
Virial Ratio	2.00352978
Dispersion correction	-0.013397734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.72502	-3.81038	0.91464
y	-4.11970	3.31461	-0.80508
z	-3.11550	2.53155	-0.58395
μ [Debye]			3.43446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99358058	Eh
Final Single Point Energy	-922.00697831
CPCM Dielectric	-0.01682948	Eh
Nuclear Repulsion	973.79169632	Eh
Dispersion correction	-0.013397734	Eh

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