vernolate_CONF47_gas

Title:	vernolate_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365629
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_CONF47_gas
S	-1.024233	-0.968764	1.186455
O	-1.013030	1.307772	-0.159153
N	1.017442	0.351960	0.085385
C	1.885703	-0.699128	0.578683
C	1.657395	1.469921	-0.590801
C	2.379126	-1.647505	-0.511802
C	1.992415	2.624784	0.344684
C	-0.323555	0.406663	0.258797
C	1.264451	-2.355233	-1.265701
C	2.702379	3.753737	-0.388191
C	-2.793041	-0.595304	1.049168
C	-3.501910	-1.419212	-0.017308
C	-3.002834	-1.171998	-1.432008
H	1.377118	-1.266347	1.358478
H	2.741763	-0.229550	1.072531
H	1.015133	1.818571	-1.399422
H	2.571007	1.095426	-1.058876
H	3.011088	-1.100893	-1.217782
H	3.035176	-2.381521	-0.036488
H	1.070149	2.995306	0.795623
H	2.618993	2.262205	1.164754
H	0.620112	-1.644497	-1.783854
H	1.673996	-3.031135	-2.016221
H	0.633733	-2.939098	-0.595923
H	3.639707	3.416457	-0.834468
H	2.081713	4.155691	-1.190323
H	2.938432	4.576391	0.286058
H	-2.892119	0.473524	0.860031
H	-3.213637	-0.799403	2.034553
H	-3.415748	-2.481477	0.225898
H	-4.568110	-1.180115	0.043229
H	-1.959504	-1.470445	-1.540788
H	-3.584042	-1.747845	-2.152514
H	-3.075385	-0.118767	-1.702896

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	1.800916
S1	C11	1.813009
O2	C8	1.209155
N3	C8	1.353269
N3	C4	1.449830
N3	C5	1.454855
C4	H15	1.094179
C4	H14	1.090173
C4	C6	1.527103
C5	H17	1.092716
C5	C7	1.523509
C5	H16	1.089920
C6	H19	1.093208
C6	H18	1.093878
C6	C9	1.520442
C7	H20	1.091424
C7	C10	1.521739
C7	H21	1.093882
C9	H23	1.089886
C9	H24	1.089636
C9	H22	1.090321
C10	H27	1.089538
C10	H26	1.090967
C10	H25	1.091561
C11	H28	1.089946
C11	H29	1.090661
C11	C12	1.522725
C12	H30	1.093151
C12	H31	1.094356
C12	C13	1.520384
C13	H32	1.090615
C13	H33	1.090198
C13	H34	1.089926

Total SCF energy

	Value	Units
Total Energy	-921.97806321	Eh
Nuclear Repulsion	991.25744616	Eh
Electronic Energy	-1913.23550937	Eh
One Electron Energy	-3228.23419731	Eh
Two Electron Energy	1314.99868794	Eh
Potential Energy	-1840.75868037	Eh
Kinetic Energy	918.78061716	Eh
Virial Ratio	2.00348010
Dispersion correction	-0.014765949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.07277	-5.33671	0.73606
y	0.46519	-0.86201	-0.39681
z	-7.75504	7.80571	0.05066
μ [Debye]			2.12938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97806321	Eh
Final Single Point Energy	-921.99282915
Nuclear Repulsion	991.25744616	Eh
Dispersion correction	-0.014765949	Eh

Report data

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