vernolate_CONF20_water

Title:	vernolate_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365550
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_CONF20_water
S	-1.018804	-0.671030	-1.117091
O	-1.009944	1.443173	0.469975
N	1.000799	0.437084	0.186298
C	1.801137	-0.669055	-0.318972
C	1.707773	1.419993	1.001863
C	1.824318	-1.871035	0.614455
C	2.438325	2.471383	0.177542
C	-0.319078	0.560881	-0.017854
C	2.681155	-2.992985	0.051566
C	1.527816	3.358389	-0.656784
C	-2.796273	-0.336908	-0.970971
C	-3.502337	-1.235419	0.032873
C	-3.048851	-1.061684	1.472270
H	2.816222	-0.294498	-0.462683
H	1.463311	-0.961518	-1.315348
H	2.423884	0.875427	1.620517
H	1.007242	1.894278	1.686872
H	2.210000	-1.560979	1.589290
H	0.803599	-2.225497	0.777942
H	3.011894	3.086711	0.875159
H	3.173447	1.983083	-0.468299
H	2.708058	-3.845820	0.729688
H	2.294624	-3.346175	-0.906008
H	3.710299	-2.666652	-0.108062
H	2.109532	4.109468	-1.192242
H	0.974831	2.789338	-1.405289
H	0.803194	3.886270	-0.035130
H	-3.196812	-0.502706	-1.971656
H	-2.936064	0.718677	-0.741018
H	-4.571936	-1.019849	-0.041570
H	-3.381309	-2.278033	-0.270201
H	-3.202116	-0.040002	1.821503
H	-3.610841	-1.722945	2.132223
H	-1.992026	-1.305537	1.595351

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	1.793194
S1	C11	1.814493
O2	C8	1.222175
N3	C8	1.341298
N3	C5	1.459818
N3	C4	1.455810
C4	H14	1.091487
C4	H15	1.091983
C4	C6	1.522031
C5	H17	1.088544
C5	C7	1.522706
C5	H16	1.091833
C6	C9	1.519798
C6	H18	1.093247
C6	H19	1.092812
C7	H20	1.092831
C7	H21	1.093596
C7	C10	1.520495
C9	H22	1.089909
C9	H23	1.091374
C9	H24	1.091381
C10	H25	1.090518
C10	H27	1.090958
C10	H26	1.090812
C11	H28	1.090546
C11	H29	1.089348
C11	C12	1.521036
C12	H31	1.092495
C12	H30	1.093643
C12	C13	1.519111
C13	H34	1.091555
C13	H33	1.090246
C13	H32	1.090545

Solvation input


CPCM Dielectric	-0.02072378Eh
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	-921.98450831	Eh
Nuclear Repulsion	990.17716148	Eh
Electronic Energy	-1912.16166979	Eh
One Electron Energy	-3226.50657578	Eh
Two Electron Energy	1314.34490600	Eh
Potential Energy	-1840.74370040	Eh
Kinetic Energy	918.75919209	Eh
Virial Ratio	2.00351051
Dispersion correction	-0.014491073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.26258	-5.05527	1.20731
y	-2.32776	1.40950	-0.91826
z	4.20308	-4.32613	-0.12306
μ [Debye]			3.86815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98450831	Eh
Final Single Point Energy	-921.99899938
CPCM Dielectric	-0.02072378	Eh
Nuclear Repulsion	990.17716148	Eh
Dispersion correction	-0.014491073	Eh

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