vernolate_CONF179_water

Title:	vernolate_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365556
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_CONF179_water
S	-1.180073	-0.550200	-0.338393
O	-0.604858	1.588073	1.081809
N	1.190671	0.472601	0.254335
C	1.744800	-0.644310	-0.497023
C	2.154245	1.393351	0.851191
C	1.981700	-1.891821	0.341555
C	2.686744	2.435615	-0.122668
C	-0.124868	0.665041	0.438149
C	2.582682	-3.009462	-0.495335
C	1.631953	3.387078	-0.664135
C	-2.816750	0.073745	0.146441
C	-3.897145	-0.778788	-0.504016
C	-3.913167	-2.228643	-0.046524
H	2.690080	-0.308004	-0.927140
H	1.107093	-0.872447	-1.354121
H	2.982502	0.793351	1.234551
H	1.700660	1.879401	1.713698
H	2.650448	-1.646659	1.170974
H	1.039567	-2.222344	0.784872
H	3.456510	3.003487	0.405865
H	3.198109	1.937810	-0.951211
H	3.536584	-2.710124	-0.933211
H	2.762783	-3.899948	0.106921
H	1.919337	-3.294794	-1.313623
H	0.872787	2.866668	-1.249204
H	1.126262	3.924503	0.139108
H	2.086317	4.130041	-1.320512
H	-2.910303	1.109410	-0.176425
H	-2.908048	0.039955	1.232269
H	-4.853233	-0.311730	-0.255910
H	-3.806589	-0.725282	-1.591489
H	-3.014281	-2.767886	-0.348082
H	-3.991081	-2.298128	1.039625
H	-4.765188	-2.757790	-0.473229

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	1.817439
S1	C8	1.786977
O2	C8	1.223387
N3	C4	1.455709
N3	C5	1.460306
N3	C8	1.342186
C4	H14	1.091630
C4	C6	1.521716
C4	H15	1.092398
C5	H16	1.092234
C5	C7	1.522587
C5	H17	1.088991
C6	C9	1.520094
C6	H18	1.093281
C6	H19	1.092424
C7	H20	1.092870
C7	H21	1.093521
C7	C10	1.520215
C9	H23	1.090006
C9	H24	1.091346
C9	H22	1.091452
C10	H27	1.090537
C10	H25	1.090626
C10	H26	1.090756
C11	H29	1.090183
C11	H28	1.088851
C11	C12	1.522222
C12	H31	1.092548
C12	C13	1.520406
C12	H30	1.092613
C13	H32	1.090741
C13	H33	1.091155
C13	H34	1.089960

Solvation input


CPCM Dielectric	-0.02161762Eh
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	-921.98410572	Eh
Nuclear Repulsion	973.39499737	Eh
Electronic Energy	-1895.37910309	Eh
One Electron Energy	-3192.83864895	Eh
Two Electron Energy	1297.45954586	Eh
Potential Energy	-1840.73960980	Eh
Kinetic Energy	918.75550407	Eh
Virial Ratio	2.00351410
Dispersion correction	-0.013370861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.75840	-3.76570	0.99270
y	-4.12749	3.20154	-0.92594
z	-2.87819	2.24628	-0.63192
μ [Debye]			3.80604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98410572	Eh
Final Single Point Energy	-921.99747658
CPCM Dielectric	-0.02161762	Eh
Nuclear Repulsion	973.39499737	Eh
Dispersion correction	-0.013370861	Eh

Report data

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