vernolate_CONF193_gas

Title:	vernolate_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365644
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_CONF193_gas
S	-1.279381	-0.705034	-0.326351
O	-0.784847	1.620876	0.805166
N	1.052194	0.503893	0.091311
C	1.652498	-0.646377	-0.552224
C	1.944039	1.547038	0.569307
C	1.994152	-1.777056	0.410849
C	2.233123	2.612616	-0.480791
C	-0.279267	0.659225	0.276081
C	2.643919	-2.950713	-0.305618
C	3.199615	3.668562	0.034821
C	-2.928046	-0.061692	0.080143
C	-3.988421	-1.036210	-0.412234
C	-3.968617	-2.385398	0.292405
H	2.558974	-0.305165	-1.060074
H	0.999422	-1.012814	-1.348172
H	2.876411	1.070376	0.885614
H	1.512993	2.007752	1.457836
H	2.660859	-1.399851	1.191432
H	1.081908	-2.104018	0.914695
H	2.643625	2.141699	-1.378954
H	1.291606	3.079439	-0.776413
H	1.981832	-3.365899	-1.067160
H	3.571195	-2.656450	-0.800621
H	2.885469	-3.753941	0.389620
H	4.156375	3.230798	0.325386
H	3.402968	4.423996	-0.723465
H	2.794952	4.182420	0.908019
H	-3.045890	0.912310	-0.391981
H	-2.999632	0.080014	1.158441
H	-4.960360	-0.561126	-0.256309
H	-3.890696	-1.172550	-1.492100
H	-3.039147	-2.926441	0.113132
H	-4.072830	-2.265362	1.371896
H	-4.787772	-3.017148	-0.050405

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	1.815826
S1	C8	1.795649
O2	C8	1.208435
N3	C8	1.353165
N3	C4	1.448317
N3	C5	1.453279
C4	H14	1.093634
C4	C6	1.524032
C4	H15	1.092848
C5	H17	1.089744
C5	H16	1.093880
C5	C7	1.523723
C6	C9	1.520853
C6	H18	1.093660
C6	H19	1.092224
C7	C10	1.521507
C7	H20	1.094062
C7	H21	1.091682
C9	H24	1.089439
C9	H23	1.091540
C9	H22	1.091185
C10	H27	1.090998
C10	H25	1.091538
C10	H26	1.089509
C11	H28	1.088792
C11	H29	1.089923
C11	C12	1.522010
C12	H31	1.092817
C12	C13	1.522241
C12	H30	1.093015
C13	H32	1.090312
C13	H33	1.091132
C13	H34	1.089790

Total SCF energy

	Value	Units
Total Energy	-921.97861571	Eh
Nuclear Repulsion	959.59967324	Eh
Electronic Energy	-1881.57828895	Eh
One Electron Energy	-3164.81791230	Eh
Two Electron Energy	1283.23962335	Eh
Potential Energy	-1840.76119932	Eh
Kinetic Energy	918.78258361	Eh
Virial Ratio	2.00347855
Dispersion correction	-0.012595480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.28771	-6.70499	0.58272
y	-3.39633	2.88737	-0.50896
z	-0.76397	0.45260	-0.31138
μ [Debye]			2.11986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97861571	Eh
Final Single Point Energy	-921.99121119
Nuclear Repulsion	959.59967324	Eh
Dispersion correction	-0.012595480	Eh

Report data

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