vernolate_CONF123_gas

Title:	vernolate_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365656
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_CONF123_gas
S	-1.068354	-1.437420	-0.183592
O	-0.955347	1.183428	-0.511551
N	0.808553	0.301699	0.585278
C	1.513368	-0.816070	1.181806
C	1.423939	1.618221	0.685023
C	2.761619	-1.250066	0.419649
C	2.107210	2.099960	-0.590697
C	-0.383184	0.222369	-0.051942
C	2.488553	-1.703444	-1.005862
C	2.731679	3.474224	-0.398423
C	-2.672065	-1.080460	-0.951232
C	-3.830669	-1.072994	0.035779
C	-3.737214	0.011920	1.095473
H	0.834015	-1.662102	1.286702
H	1.790887	-0.533079	2.201631
H	2.155153	1.568228	1.495728
H	0.668505	2.345449	0.989154
H	3.494573	-0.438114	0.420465
H	3.222260	-2.063515	0.986662
H	2.874988	1.383371	-0.892553
H	1.375091	2.136438	-1.398203
H	2.053012	-0.904922	-1.606713
H	3.410374	-2.016639	-1.495811
H	1.794608	-2.543734	-1.032004
H	3.485362	3.466504	0.391174
H	3.217709	3.817691	-1.310914
H	1.979562	4.217169	-0.128949
H	-2.814144	-1.857288	-1.703364
H	-2.584377	-0.126703	-1.471298
H	-4.749759	-0.942950	-0.543772
H	-3.909563	-2.052959	0.512946
H	-3.658257	1.001607	0.646636
H	-4.617792	0.000628	1.737924
H	-2.864575	-0.133760	1.732308

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	1.813444
S1	C8	1.800469
O2	C8	1.209233
N3	C5	1.456667
N3	C8	1.353728
N3	C4	1.449834
C4	C6	1.525571
C4	H15	1.094141
C4	H14	1.090089
C5	H16	1.092893
C5	C7	1.525252
C5	H17	1.091804
C6	H18	1.093841
C6	H19	1.093340
C6	C9	1.520591
C7	C10	1.521687
C7	H20	1.092749
C7	H21	1.090594
C9	H23	1.089906
C9	H22	1.090117
C9	H24	1.090106
C10	H25	1.091586
C10	H27	1.090992
C10	H26	1.089419
C11	H29	1.089867
C11	C12	1.522041
C11	H28	1.090574
C12	H31	1.092815
C12	H30	1.094311
C12	C13	1.519448
C13	H32	1.089573
C13	H33	1.090086
C13	H34	1.090083

Total SCF energy

	Value	Units
Total Energy	-921.97775364	Eh
Nuclear Repulsion	990.16864345	Eh
Electronic Energy	-1912.14639709	Eh
One Electron Energy	-3226.06866036	Eh
Two Electron Energy	1313.92226327	Eh
Potential Energy	-1840.76058454	Eh
Kinetic Energy	918.78283090	Eh
Virial Ratio	2.00347734
Dispersion correction	-0.014752318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.94270	-6.30410	0.63860
y	4.44990	-4.80028	-0.35038
z	0.76899	-0.40915	0.35984
μ [Debye]			2.06507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97775364	Eh
Final Single Point Energy	-921.99250596
Nuclear Repulsion	990.16864345	Eh
Dispersion correction	-0.014752318	Eh

Report data

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