vernolate_CONF121_gas

Title:	vernolate_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365657
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_CONF121_gas
S	-0.972841	-1.349914	-0.163019
O	-0.994199	1.288844	-0.098097
N	0.964770	0.343609	0.523779
C	1.780701	-0.840971	0.706112
C	1.567750	1.657020	0.699423
C	2.492971	-1.331436	-0.550814
C	2.040819	2.316905	-0.591561
C	-0.320703	0.304139	0.099477
C	3.268654	-2.612766	-0.284556
C	2.619205	3.699547	-0.328345
C	-2.683962	-0.935567	-0.583278
C	-3.561669	-0.662878	0.627547
C	-4.999924	-0.369605	0.222400
H	1.166034	-1.644684	1.120237
H	2.518627	-0.613496	1.479213
H	2.410783	1.537659	1.384099
H	0.849311	2.310063	1.197802
H	1.757524	-1.498388	-1.340533
H	3.170721	-0.555387	-0.914284
H	2.791308	1.687333	-1.075647
H	1.200192	2.393811	-1.282416
H	2.604848	-3.417665	0.034569
H	3.788237	-2.953081	-1.179543
H	4.018680	-2.474932	0.496310
H	3.468939	3.657541	0.355632
H	2.965069	4.164551	-1.250845
H	1.873553	4.362583	0.112702
H	-3.049130	-1.801891	-1.139355
H	-2.675901	-0.086630	-1.266882
H	-3.530513	-1.523742	1.298959
H	-3.154165	0.184003	1.180350
H	-5.442832	-1.205269	-0.322311
H	-5.622462	-0.182824	1.097420
H	-5.060374	0.511992	-0.416924

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	1.810038
S1	C8	1.797242
O2	C8	1.209246
N3	C5	1.455845
N3	C8	1.354264
N3	C4	1.449903
C4	H15	1.092687
C4	C6	1.525696
C4	H14	1.093284
C5	H16	1.092581
C5	C7	1.525084
C5	H17	1.091330
C6	H19	1.092569
C6	C9	1.521310
C6	H18	1.091976
C7	C10	1.521681
C7	H20	1.092673
C7	H21	1.090802
C9	H22	1.091028
C9	H23	1.089395
C9	H24	1.091462
C10	H25	1.091621
C10	H27	1.090934
C10	H26	1.089430
C11	H28	1.092285
C11	C12	1.520140
C11	H29	1.089988
C12	C13	1.522738
C12	H30	1.092177
C12	H31	1.090348
C13	H33	1.090000
C13	H32	1.091427
C13	H34	1.090689

Total SCF energy

	Value	Units
Total Energy	-921.97957705	Eh
Nuclear Repulsion	964.32305902	Eh
Electronic Energy	-1886.30263607	Eh
One Electron Energy	-3174.31166972	Eh
Two Electron Energy	1288.00903365	Eh
Potential Energy	-1840.76002160	Eh
Kinetic Energy	918.78044455	Eh
Virial Ratio	2.00348193
Dispersion correction	-0.013155995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.79156	-5.08561	0.70595
y	2.76091	-3.13239	-0.37148
z	-0.42796	0.58214	0.15419
μ [Debye]			2.06519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97957705	Eh
Final Single Point Energy	-921.99273304
Nuclear Repulsion	964.32305902	Eh
Dispersion correction	-0.013155995	Eh

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