vernolate_CONF58_water

Title:	vernolate_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365533
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_CONF58_water
S	-0.984065	-0.820915	-0.902577
O	-0.996794	1.286934	0.687176
N	1.056205	0.480653	0.186616
C	1.899198	-0.548205	-0.405675
C	1.705439	1.516940	0.987374
C	2.115926	-1.744819	0.510176
C	1.822926	2.859588	0.278280
C	-0.283242	0.472257	0.119517
C	3.009361	-2.790648	-0.135769
C	2.662302	2.818619	-0.988953
C	-2.753568	-0.520490	-0.655898
C	-3.302581	-1.095806	0.638739
C	-4.791044	-0.813715	0.779720
H	2.858264	-0.087445	-0.645179
H	1.485866	-0.866594	-1.365450
H	2.699652	1.146320	1.241235
H	1.173111	1.637355	1.931626
H	2.562783	-1.401080	1.447061
H	1.150048	-2.186647	0.766610
H	0.826804	3.247027	0.054798
H	2.268683	3.560702	0.988493
H	3.165922	-3.639098	0.530298
H	2.570206	-3.173845	-1.058452
H	3.990182	-2.380206	-0.381762
H	2.731825	3.809352	-1.439179
H	3.679111	2.479635	-0.782544
H	2.237706	2.152851	-1.741558
H	-3.229108	-0.996362	-1.515882
H	-2.947925	0.548831	-0.739512
H	-3.124732	-2.173092	0.656911
H	-2.765111	-0.674901	1.490148
H	-4.990817	0.258709	0.804750
H	-5.357775	-1.236523	-0.051564
H	-5.185496	-1.244337	1.700323

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	1.791123
S1	C11	1.811697
O2	C8	1.222739
N3	C8	1.341153
N3	C4	1.456020
N3	C5	1.461714
C4	H15	1.092421
C4	H14	1.090628
C4	C6	1.522379
C5	H16	1.090992
C5	C7	1.522932
C5	H17	1.090635
C6	C9	1.519615
C6	H18	1.093431
C6	H19	1.092653
C7	H21	1.093006
C7	C10	1.520562
C7	H20	1.091931
C9	H22	1.089965
C9	H24	1.091323
C9	H23	1.091348
C10	H26	1.091520
C10	H25	1.090453
C10	H27	1.090845
C11	H29	1.090052
C11	H28	1.091863
C11	C12	1.519371
C12	H31	1.091298
C12	H30	1.092019
C12	C13	1.521504
C13	H34	1.090201
C13	H33	1.091322
C13	H32	1.091159

Solvation input


CPCM Dielectric	-0.02025456Eh
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	-921.98508020	Eh
Nuclear Repulsion	972.12801134	Eh
Electronic Energy	-1894.11309154	Eh
One Electron Energy	-3190.28531854	Eh
Two Electron Energy	1296.17222699	Eh
Potential Energy	-1840.74248099	Eh
Kinetic Energy	918.75740080	Eh
Virial Ratio	2.00351309
Dispersion correction	-0.013635073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.63624	-4.39866	1.23759
y	-1.25549	0.52788	-0.72761
z	1.79993	-2.06431	-0.26438
μ [Debye]			3.71045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.9850802	Eh
Final Single Point Energy	-921.99871527
CPCM Dielectric	-0.02025456	Eh
Nuclear Repulsion	972.12801134	Eh
Dispersion correction	-0.013635073	Eh

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