vernolate_CONF193_water

Title:	vernolate_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365552
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_CONF193_water
S	-1.285424	-0.684138	-0.320685
O	-0.783702	1.631207	0.828864
N	1.043861	0.507406	0.102763
C	1.646373	-0.647624	-0.544053
C	1.953385	1.547109	0.570934
C	1.994520	-1.771260	0.421060
C	2.222213	2.618949	-0.476010
C	-0.276044	0.659338	0.286758
C	2.636545	-2.943109	-0.302626
C	3.209713	3.658233	0.029885
C	-2.945293	-0.053535	0.068718
C	-3.988259	-1.046188	-0.424038
C	-3.954527	-2.389682	0.287629
H	2.549457	-0.301156	-1.050680
H	0.993775	-1.014133	-1.339542
H	2.888625	1.057852	0.850414
H	1.558702	1.996093	1.482310
H	2.672854	-1.389192	1.188586
H	1.090434	-2.101822	0.938117
H	2.611272	2.148450	-1.382954
H	1.281387	3.101472	-0.751253
H	1.965279	-3.360931	-1.054856
H	3.555301	-2.643335	-0.809559
H	2.890292	-3.743582	0.392177
H	4.164605	3.202990	0.297917
H	3.408247	4.415446	-0.728477
H	2.828968	4.170944	0.914650
H	-3.079307	0.910333	-0.420098
H	-3.034297	0.088894	1.145847
H	-4.963469	-0.579213	-0.268051
H	-3.888281	-1.185546	-1.503130
H	-3.030875	-2.937072	0.094871
H	-4.043202	-2.263821	1.368072
H	-4.779876	-3.021594	-0.040273

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	1.817817
S1	C8	1.786830
O2	C8	1.223162
N3	C8	1.341300
N3	C4	1.454471
N3	C5	1.458561
C4	H14	1.091912
C4	C6	1.521581
C4	H15	1.092253
C5	H17	1.089939
C5	H16	1.091859
C5	C7	1.522236
C6	C9	1.519588
C6	H18	1.093256
C6	H19	1.092699
C7	C10	1.520262
C7	H20	1.093290
C7	H21	1.092584
C9	H24	1.089906
C9	H23	1.091310
C9	H22	1.091340
C10	H27	1.091168
C10	H25	1.091286
C10	H26	1.089908
C11	H28	1.089010
C11	H29	1.090144
C11	C12	1.521823
C12	H31	1.092637
C12	C13	1.520718
C12	H30	1.092443
C13	H32	1.090837
C13	H33	1.091358
C13	H34	1.089969

Solvation input


CPCM Dielectric	-0.02146499Eh
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	-921.98495547	Eh
Nuclear Repulsion	959.43866339	Eh
Electronic Energy	-1881.42361886	Eh
One Electron Energy	-3164.81659002	Eh
Two Electron Energy	1283.39297116	Eh
Potential Energy	-1840.74502861	Eh
Kinetic Energy	918.76007314	Eh
Virial Ratio	2.00351004
Dispersion correction	-0.012610002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.33605	-6.35088	0.98517
y	-3.51609	2.59084	-0.92525
z	-0.87893	0.28400	-0.59493
μ [Debye]			3.75343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98495547	Eh
Final Single Point Energy	-921.99756548
CPCM Dielectric	-0.02146499	Eh
Nuclear Repulsion	959.43866339	Eh
Dispersion correction	-0.012610002	Eh

Report data

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