vernolate_CONF111_water

Title:	vernolate_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365569
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_CONF111_water
S	-0.951747	-1.368437	0.139090
O	-1.045415	1.251292	0.406494
N	0.862925	0.452409	-0.523894
C	1.717721	-0.682375	-0.849526
C	1.423792	1.792307	-0.666413
C	2.434863	-1.320635	0.334826
C	2.356872	2.213193	0.460299
C	-0.356339	0.316517	0.025205
C	3.239672	-2.531778	-0.109301
C	2.828892	3.646829	0.271476
C	-2.658596	-1.087072	0.676105
C	-3.592036	-0.667727	-0.447906
C	-5.011528	-0.462983	0.060023
H	2.454998	-0.324665	-1.569507
H	1.131151	-1.436966	-1.380911
H	0.604966	2.505249	-0.753427
H	1.959769	1.818181	-1.618194
H	3.097141	-0.589839	0.802822
H	1.710483	-1.618613	1.095559
H	1.842686	2.111351	1.419576
H	3.222312	1.548008	0.493884
H	3.766557	-2.981972	0.731828
H	2.596775	-3.298279	-0.545339
H	3.985867	-2.260819	-0.858131
H	3.323690	3.777889	-0.692792
H	1.995456	4.350113	0.313047
H	3.540837	3.932106	1.045745
H	-2.659214	-0.368383	1.495648
H	-2.971052	-2.046858	1.094449
H	-3.230583	0.252848	-0.909014
H	-3.582933	-1.433343	-1.226463
H	-5.681329	-0.187099	-0.754626
H	-5.405974	-1.371249	0.518602
H	-5.055757	0.330986	0.806899

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	1.811321
S1	C8	1.790684
O2	C8	1.222298
N3	C8	1.344091
N3	C5	1.459524
N3	C4	1.457548
C4	H14	1.090828
C4	C6	1.524585
C4	H15	1.093546
C5	H16	1.089189
C5	H17	1.092624
C5	C7	1.522256
C6	H19	1.091894
C6	C9	1.520472
C6	H18	1.091648
C7	H21	1.092056
C7	H20	1.093147
C7	C10	1.521108
C9	H22	1.089853
C9	H23	1.091315
C9	H24	1.091317
C10	H26	1.091308
C10	H25	1.091703
C10	H27	1.089835
C11	H28	1.090030
C11	H29	1.092625
C11	C12	1.520053
C12	H31	1.091971
C12	C13	1.521470
C12	H30	1.091204
C13	H33	1.091251
C13	H34	1.090948
C13	H32	1.090137

Solvation input


CPCM Dielectric	-0.02017143Eh
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	-921.98504864	Eh
Nuclear Repulsion	964.03456913	Eh
Electronic Energy	-1886.01961777	Eh
One Electron Energy	-3174.09059842	Eh
Two Electron Energy	1288.07098065	Eh
Potential Energy	-1840.74241030	Eh
Kinetic Energy	918.75736166	Eh
Virial Ratio	2.00351310
Dispersion correction	-0.013132663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.23503	-5.06336	1.17167
y	2.61892	-3.30037	-0.68145
z	-0.47885	-0.07216	-0.55100
μ [Debye]			3.71901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98504864	Eh
Final Single Point Energy	-921.9981813
CPCM Dielectric	-0.02017143	Eh
Nuclear Repulsion	964.03456913	Eh
Dispersion correction	-0.013132663	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License