vernolate_CONF20_octanol

Title:	vernolate_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/257385
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

34
vernolate_CONF20_octanol
S	-1.029906	-0.679926	-1.074917
O	-1.013580	1.425320	0.523678
N	1.004449	0.446555	0.197708
C	1.806549	-0.649274	-0.323842
C	1.708494	1.428471	1.015357
C	1.853320	-1.856006	0.604197
C	2.454277	2.470199	0.190794
C	-0.323414	0.557306	0.019929
C	2.717390	-2.968285	0.032682
C	1.560271	3.314271	-0.703020
C	-2.803943	-0.319991	-0.942532
C	-3.542440	-1.228740	0.028542
C	-3.113391	-1.094013	1.479317
H	2.816963	-0.266514	-0.480492
H	1.456150	-0.940379	-1.316583
H	2.414163	0.887376	1.649883
H	0.999281	1.913356	1.683720
H	2.243454	-1.546524	1.577796
H	0.839018	-2.224401	0.775760
H	2.990798	3.114888	0.892223
H	3.223113	1.980516	-0.414228
H	2.753299	-3.824033	0.707513
H	2.330618	-3.322824	-0.924762
H	3.744529	-2.635449	-0.129392
H	2.147806	4.059518	-1.241154
H	1.047201	2.709864	-1.453014
H	0.801792	3.847958	-0.127944
H	-3.196344	-0.449941	-1.952007
H	-2.924299	0.731973	-0.684893
H	-4.607096	-0.992202	-0.060440
H	-3.435769	-2.267271	-0.295374
H	-3.255718	-0.077617	1.849263
H	-3.698600	-1.760192	2.114653
H	-2.063432	-1.358164	1.617747

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	1.815017
S1	C8	1.796820
O2	C8	1.218007
N3	C5	1.458900
N3	C4	1.454723
N3	C8	1.344281
C4	C6	1.523038
C4	H15	1.092271
C4	H14	1.091779
C5	C7	1.523579
C5	H16	1.092417
C5	H17	1.088488
C6	C9	1.520004
C6	H18	1.093562
C6	H19	1.092684
C7	C10	1.520068
C7	H21	1.094052
C7	H20	1.093381
C9	H24	1.091816
C9	H23	1.091783
C9	H22	1.090409
C10	H26	1.091348
C10	H27	1.091249
C10	H25	1.090953
C11	C12	1.521245
C11	H28	1.090828
C11	H29	1.089721
C12	C13	1.518875
C12	H30	1.094240
C12	H31	1.093091
C13	H34	1.091491
C13	H32	1.090953
C13	H33	1.090833

Solvation input


CPCM Dielectric	-0.01602572Eh
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	-921.99397669	Eh
Nuclear Repulsion	988.82584086	Eh
Electronic Energy	-1910.81981755	Eh
One Electron Energy	-3223.71810755	Eh
Two Electron Energy	1312.89829000	Eh
Potential Energy	-1840.74120534	Eh
Kinetic Energy	918.74722865	Eh
Virial Ratio	2.00353389
Dispersion correction	-0.014413824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.30101	-5.18930	1.11171
y	-2.29155	1.50865	-0.78289
z	3.85193	-3.97591	-0.12398
μ [Debye]			3.47045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99397669	Eh
CPCM Dielectric	-0.01602572	Eh
Nuclear Repulsion	988.82584086	Eh
Dispersion correction	-0.014413824	Eh

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