esprocarb_CONF40_octanol

Title:	esprocarb_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368040
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF40_octanol
S	-0.499224	1.867355	0.493731
O	0.479917	0.513869	-1.544450
N	1.777054	0.488617	0.313326
C	2.827656	-0.332579	-0.316175
C	2.344438	-1.758878	-0.637062
C	3.501197	0.370625	-1.491003
C	3.521005	-2.629613	-1.069681
C	1.635909	-2.392091	0.555515
C	2.027959	0.940639	1.674956
C	0.689270	0.834971	-0.388626
C	2.859111	2.210369	1.736685
C	-1.954300	1.680502	-0.584650
C	-2.751636	0.454138	-0.256516
C	-2.497666	-0.763578	-0.884717
C	-3.753838	0.512929	0.709609
C	-3.225847	-1.896402	-0.548043
C	-4.484959	-0.617901	1.044434
C	-4.220482	-1.828479	0.418023
H	3.585801	-0.432271	0.465825
H	1.639387	-1.713238	-1.470618
H	2.913339	0.325158	-2.406245
H	3.687806	1.419759	-1.257541
H	4.468946	-0.086637	-1.695705
H	4.302475	-2.653872	-0.305323
H	3.193702	-3.657672	-1.234382
H	3.975245	-2.286749	-1.999652
H	0.744316	-1.839592	0.855661
H	1.315201	-3.407272	0.315022
H	2.296659	-2.457489	1.424218
H	1.082331	1.076202	2.200606
H	2.537660	0.133185	2.201257
H	3.841379	2.066857	1.284145
H	2.366048	3.035786	1.221488
H	3.013181	2.508093	2.774531
H	-1.628301	1.700929	-1.623174
H	-2.540889	2.583090	-0.409662
H	-1.727960	-0.829435	-1.642189
H	-3.966221	1.454545	1.203069
H	-3.015366	-2.835242	-1.044614
H	-5.263840	-0.552689	1.793719
H	-4.789068	-2.712293	0.677764

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	C10	1.804685
S1	C12	1.820732
O2	C10	1.217729
N3	C9	1.456473
N3	C4	1.474584
N3	C10	1.340139
C4	C5	1.539739
C4	H19	1.093730
C4	C6	1.525901
C5	C8	1.524865
C5	C7	1.526319
C5	H20	1.092701
C6	H22	1.090876
C6	H21	1.088720
C6	H23	1.089738
C7	H26	1.090292
C7	H25	1.091402
C7	H24	1.093402
C8	H29	1.093395
C8	H27	1.091000
C8	H28	1.091459
C9	H31	1.090307
C9	C11	1.518828
C9	H30	1.090366
C11	H33	1.090804
C11	H34	1.090643
C11	H32	1.090981
C12	C13	1.499128
C12	H35	1.088680
C12	H36	1.090584
C13	C15	1.393292
C13	C14	1.393546
C14	H37	1.081919
C14	C16	1.388124
C15	H38	1.084089
C15	C17	1.387596
C16	C18	1.388235
C16	H39	1.082731
C17	C18	1.388466
C17	H40	1.082745
C18	H41	1.082535

Solvation input


CPCM Dielectric	-0.01863503Eh
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	-1113.73685348	Eh
Nuclear Repulsion	1511.68924269	Eh
Electronic Energy	-2625.42609617	Eh
One Electron Energy	-4523.99885255	Eh
Two Electron Energy	1898.57275638	Eh
Potential Energy	-2223.38255737	Eh
Kinetic Energy	1109.64570389	Eh
Virial Ratio	2.00368690
Dispersion correction	-0.020496731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.94912	-20.12262	0.82650
y	-8.88670	8.74856	-0.13815
z	1.50328	-0.32457	1.17871
μ [Debye]			3.67598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73685348	Eh
Final Single Point Energy	-1113.75735021
CPCM Dielectric	-0.01863503	Eh
Nuclear Repulsion	1511.68924269	Eh
Dispersion correction	-0.020496731	Eh

Report data

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