vernolate_CONF161_water

Title:	vernolate_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365563
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_CONF161_water
S	-1.152771	-1.099631	-0.890655
O	-0.967260	1.526814	-0.707902
N	1.012848	0.427854	-0.721475
C	1.750089	-0.823808	-0.604742
C	1.750991	1.681001	-0.584795
C	1.876962	-1.356282	0.816943
C	1.812707	2.246959	0.828464
C	-0.329962	0.484569	-0.745649
C	2.561696	-2.713025	0.836572
C	2.573828	3.563275	0.850012
C	-2.889557	-0.590449	-0.780811
C	-3.374977	-0.336127	0.636842
C	-3.351711	-1.573625	1.516658
H	2.742024	-0.651233	-1.024196
H	1.294393	-1.579109	-1.249411
H	1.317876	2.420911	-1.259801
H	2.762204	1.492205	-0.947067
H	2.445057	-0.648226	1.423599
H	0.885629	-1.435058	1.269229
H	0.802890	2.398777	1.214895
H	2.299580	1.530488	1.492927
H	2.679805	-3.077852	1.856765
H	1.985391	-3.457166	0.284347
H	3.555451	-2.664658	0.387887
H	2.633239	3.967341	1.860511
H	3.594917	3.438621	0.485194
H	2.089266	4.313488	0.222946
H	-3.440082	-1.421028	-1.227415
H	-3.043915	0.273691	-1.424791
H	-2.789072	0.462497	1.094350
H	-4.399114	0.039374	0.563704
H	-3.752875	-1.355426	2.506408
H	-3.953366	-2.375436	1.086528
H	-2.338892	-1.953891	1.650613

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	1.813217
S1	C8	1.791014
O2	C8	1.222231
N3	C8	1.344225
N3	C4	1.457329
N3	C5	1.460792
C4	C6	1.523422
C4	H14	1.090715
C4	H15	1.092583
C5	H16	1.091187
C5	H17	1.090613
C5	C7	1.523620
C6	C9	1.519868
C6	H18	1.091836
C6	H19	1.092479
C7	C10	1.520677
C7	H21	1.091736
C7	H20	1.091837
C9	H22	1.089882
C9	H23	1.091250
C9	H24	1.091424
C10	H25	1.089912
C10	H27	1.091252
C10	H26	1.091446
C11	H29	1.088703
C11	C12	1.519886
C11	H28	1.091968
C12	H31	1.093255
C12	H30	1.091054
C12	C13	1.518558
C13	H34	1.090114
C13	H32	1.090022
C13	H33	1.090826

Solvation input


CPCM Dielectric	-0.02030521Eh
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	-921.98463892	Eh
Nuclear Repulsion	979.24573014	Eh
Electronic Energy	-1901.23036906	Eh
One Electron Energy	-3204.51379560	Eh
Two Electron Energy	1303.28342655	Eh
Potential Energy	-1840.74993191	Eh
Kinetic Energy	918.76529300	Eh
Virial Ratio	2.00350399
Dispersion correction	-0.013739857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.15533	-6.03518	1.12015
y	-0.38944	-0.47844	-0.86788
z	10.26092	-9.91680	0.34412
μ [Debye]			3.70646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98463892	Eh
Final Single Point Energy	-921.99837877
CPCM Dielectric	-0.02030521	Eh
Nuclear Repulsion	979.24573014	Eh
Dispersion correction	-0.013739857	Eh

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