vernolate_CONF140_gas

Title:	vernolate_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365653
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_CONF140_gas
S	-1.219821	-0.817460	-1.209738
O	-0.988561	1.306653	0.355599
N	0.960730	0.283427	-0.159797
C	1.689864	-0.763110	-0.856136
C	1.720019	1.304780	0.546713
C	1.760507	-2.088674	-0.103444
C	2.030252	2.524401	-0.311920
C	-0.383730	0.424652	-0.208184
C	2.417683	-1.991060	1.264338
C	2.851988	3.553742	0.449881
C	-2.951520	-0.425476	-0.846557
C	-3.562452	-1.321056	0.222774
C	-2.898045	-1.211342	1.585997
H	2.700216	-0.385478	-1.031142
H	1.263188	-0.921170	-1.849817
H	2.649063	0.847673	0.893728
H	1.169489	1.607219	1.437652
H	0.753302	-2.497239	-0.002132
H	2.313625	-2.793481	-0.730319
H	2.568174	2.210981	-1.211591
H	1.092369	2.970612	-0.647304
H	3.440629	-1.615174	1.195466
H	1.861669	-1.330081	1.929872
H	2.461684	-2.968797	1.743768
H	3.811534	3.144283	0.771301
H	3.059316	4.429143	-0.165146
H	2.325132	3.897436	1.341528
H	-3.481958	-0.539645	-1.792643
H	-3.000513	0.625961	-0.563473
H	-4.619579	-1.051034	0.306536
H	-3.541132	-2.359508	-0.117045
H	-3.421527	-1.824322	2.320419
H	-1.863703	-1.555499	1.550368
H	-2.891812	-0.182449	1.945301

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	1.801389
S1	C11	1.812273
O2	C8	1.208965
N3	C8	1.352723
N3	C4	1.453191
N3	C5	1.455623
C4	H15	1.092903
C4	C6	1.525993
C4	H14	1.092723
C5	H16	1.092011
C5	C7	1.523473
C5	H17	1.090103
C6	H19	1.093465
C6	C9	1.520604
C6	H18	1.091628
C7	C10	1.521556
C7	H20	1.094075
C7	H21	1.091426
C9	H22	1.091995
C9	H24	1.089843
C9	H23	1.090404
C10	H27	1.091209
C10	H25	1.091648
C10	H26	1.089757
C11	H28	1.090632
C11	H29	1.089980
C11	C12	1.522751
C12	H30	1.094279
C12	H31	1.092847
C12	C13	1.520477
C13	H33	1.090677
C13	H32	1.090483
C13	H34	1.089844

Total SCF energy

	Value	Units
Total Energy	-921.97793792	Eh
Nuclear Repulsion	988.21819288	Eh
Electronic Energy	-1910.19613080	Eh
One Electron Energy	-3222.14496684	Eh
Two Electron Energy	1311.94883604	Eh
Potential Energy	-1840.75947162	Eh
Kinetic Energy	918.78153370	Eh
Virial Ratio	2.00347896
Dispersion correction	-0.014358015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.20085	-7.51882	0.68203
y	-0.07861	-0.36669	-0.44529
z	7.59060	-7.74601	-0.15541
μ [Debye]			2.10770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97793792	Eh
Final Single Point Energy	-921.99229594
Nuclear Repulsion	988.21819288	Eh
Dispersion correction	-0.014358015	Eh

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