vernolate_CONF39_water

Title:	vernolate_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365537
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_CONF39_water
S	-0.979332	-0.644574	1.195971
O	-0.874016	1.299929	-0.583631
N	1.128537	0.380451	-0.061223
C	1.935105	-0.651630	0.575807
C	1.865516	1.350432	-0.866619
C	2.350604	-1.773865	-0.368376
C	2.476737	2.479477	-0.045564
C	-0.207326	0.482151	0.033193
C	1.195474	-2.573470	-0.948276
C	1.466824	3.361132	0.672406
C	-2.743315	-0.316732	0.926800
C	-3.410781	-1.306267	-0.016521
C	-2.884467	-1.283808	-1.441539
H	1.412796	-1.062845	1.439322
H	2.826881	-0.169976	0.981637
H	1.210831	1.753327	-1.637121
H	2.658804	0.814406	-1.389997
H	2.959883	-1.364579	-1.178329
H	3.010780	-2.436087	0.196849
H	3.185279	2.065864	0.677416
H	3.070557	3.087433	-0.732726
H	0.604629	-3.050728	-0.166325
H	0.521273	-1.949544	-1.536842
H	1.566983	-3.357630	-1.608860
H	1.973438	4.168128	1.202917
H	0.763748	3.817858	-0.025505
H	0.890204	2.805656	1.413380
H	-2.861453	0.711390	0.586985
H	-3.193612	-0.380405	1.918056
H	-3.319646	-2.314184	0.395035
H	-4.479434	-1.074062	-0.017631
H	-1.828972	-1.557841	-1.485963
H	-3.429065	-1.996616	-2.061149
H	-2.996550	-0.299091	-1.896425

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	1.814268
S1	C8	1.793754
O2	C8	1.222174
N3	C4	1.456554
N3	C5	1.460364
N3	C8	1.343051
C4	H15	1.091766
C4	H14	1.089753
C4	C6	1.524314
C5	H17	1.091125
C5	C7	1.523964
C5	H16	1.088398
C6	H19	1.092634
C6	H18	1.093051
C6	C9	1.519861
C7	H20	1.093530
C7	C10	1.520763
C7	H21	1.092897
C9	H24	1.090549
C9	H22	1.090101
C9	H23	1.090981
C10	H25	1.090570
C10	H27	1.090911
C10	H26	1.090869
C11	H28	1.089250
C11	H29	1.090601
C11	C12	1.521363
C12	H30	1.092511
C12	H31	1.093590
C12	C13	1.519272
C13	H32	1.091392
C13	H33	1.090229
C13	H34	1.090482

Solvation input


CPCM Dielectric	-0.02046233Eh
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	-921.98256246	Eh
Nuclear Repulsion	1004.41802186	Eh
Electronic Energy	-1926.40058432	Eh
One Electron Energy	-3255.07065193	Eh
Two Electron Energy	1328.67006761	Eh
Potential Energy	-1840.73980392	Eh
Kinetic Energy	918.75724146	Eh
Virial Ratio	2.00351053
Dispersion correction	-0.015619555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.32996	-3.09038	1.23958
y	-1.72260	0.88915	-0.83344
z	-5.18952	5.52661	0.33709
μ [Debye]			3.89220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98256246	Eh
Final Single Point Energy	-921.99818202
CPCM Dielectric	-0.02046233	Eh
Nuclear Repulsion	1004.41802186	Eh
Dispersion correction	-0.015619555	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License