vernolate_CONF93_water

Title:	vernolate_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365523
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_CONF93_water
S	-0.993000	-0.665223	-1.143286
O	-0.807921	1.161128	0.745544
N	1.170336	0.282118	0.065648
C	1.910957	-0.664504	-0.760911
C	1.953627	1.206878	0.881162
C	1.991676	-2.073210	-0.187557
C	2.503828	2.388953	0.093400
C	-0.166739	0.395628	0.040181
C	2.734051	-2.166381	1.135952
C	1.446244	3.286847	-0.528935
C	-2.723831	-0.356946	-0.707880
C	-3.185126	-1.116283	0.524854
C	-4.647628	-0.835070	0.833899
H	2.918463	-0.263064	-0.880589
H	1.492240	-0.689375	-1.769536
H	2.781073	0.645423	1.315916
H	1.344269	1.554855	1.713444
H	0.986753	-2.487003	-0.080526
H	2.497994	-2.691220	-0.933241
H	3.122238	2.971402	0.781079
H	3.181787	2.025517	-0.684208
H	2.230374	-1.614819	1.930701
H	2.807241	-3.204171	1.462640
H	3.750025	-1.775897	1.052588
H	0.833579	2.754997	-1.258260
H	0.779830	3.707960	0.225142
H	1.914313	4.119850	-1.054705
H	-3.284590	-0.681803	-1.586883
H	-2.883286	0.716737	-0.610043
H	-3.038194	-2.185947	0.362001
H	-2.568939	-0.843104	1.383125
H	-5.289479	-1.089442	-0.011241
H	-4.985108	-1.418110	1.691189
H	-4.809555	0.218495	1.067355

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	1.791286
S1	C11	1.811184
O2	C8	1.222555
N3	C8	1.342126
N3	C5	1.460749
N3	C4	1.458702
C4	H14	1.091121
C4	C6	1.523057
C4	H15	1.092368
C5	H17	1.088622
C5	C7	1.523349
C5	H16	1.090371
C6	H19	1.092858
C6	C9	1.520354
C6	H18	1.092040
C7	H20	1.092969
C7	H21	1.093795
C7	C10	1.520526
C9	H24	1.091618
C9	H23	1.090454
C9	H22	1.090659
C10	H27	1.090604
C10	H25	1.090934
C10	H26	1.090906
C11	H29	1.089859
C11	C12	1.519546
C11	H28	1.092076
C12	C13	1.521020
C12	H31	1.091303
C12	H30	1.091921
C13	H33	1.090309
C13	H32	1.091302
C13	H34	1.091202

Solvation input


CPCM Dielectric	-0.02048691Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-921.98376460	Eh
Nuclear Repulsion	984.95172296	Eh
Electronic Energy	-1906.93548756	Eh
One Electron Energy	-3216.04920096	Eh
Two Electron Energy	1309.11371340	Eh
Potential Energy	-1840.74622931	Eh
Kinetic Energy	918.76246470	Eh
Virial Ratio	2.00350613
Dispersion correction	-0.014298936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.83516	-2.60644	1.22872
y	-0.34729	-0.42701	-0.77430
z	4.26942	-4.75574	-0.48633
μ [Debye]			3.89303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.9837646	Eh
Final Single Point Energy	-921.99806354
CPCM Dielectric	-0.02048691	Eh
Nuclear Repulsion	984.95172296	Eh
Dispersion correction	-0.014298936	Eh

Report data

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