vernolate_CONF63_gas

Title:	vernolate_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365627
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_CONF63_gas
S	-0.970976	-1.285622	0.770537
O	-0.958037	1.337031	1.116870
N	1.077543	0.404001	0.749516
C	1.870151	-0.759743	0.395911
C	1.767207	1.673963	0.921767
C	1.877291	-1.109501	-1.090316
C	2.213714	2.334805	-0.378848
C	-0.269496	0.369122	0.895892
C	2.677473	-2.375226	-1.357529
C	1.073174	2.622656	-1.342756
C	-2.743723	-0.916419	0.852308
C	-3.423445	-0.911693	-0.510289
C	-2.920912	0.167905	-1.455370
H	1.541108	-1.626011	0.977521
H	2.892749	-0.562228	0.726855
H	2.637702	1.497451	1.560200
H	1.106144	2.346163	1.465190
H	0.850739	-1.242403	-1.436660
H	2.295030	-0.277442	-1.661326
H	2.716777	3.267767	-0.110102
H	2.974490	1.721253	-0.870089
H	2.248259	-3.232134	-0.836172
H	2.694156	-2.613560	-2.420352
H	3.713423	-2.273778	-1.028897
H	0.305547	3.240318	-0.877365
H	1.434763	3.144462	-2.228816
H	0.590893	1.704054	-1.678384
H	-2.859617	0.039759	1.362168
H	-3.173293	-1.688234	1.491871
H	-3.312637	-1.894184	-0.975795
H	-4.495618	-0.777772	-0.337676
H	-1.868810	0.021001	-1.701842
H	-3.481011	0.152625	-2.390313
H	-3.021255	1.160185	-1.016822

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	1.812630
S1	C8	1.801656
O2	C8	1.208209
N3	C5	1.455373
N3	C4	1.451745
N3	C8	1.355417
C4	H15	1.092814
C4	H14	1.094057
C4	C6	1.526844
C5	H16	1.093853
C5	H17	1.088194
C5	C7	1.525674
C6	H19	1.092191
C6	C9	1.521103
C6	H18	1.091525
C7	H20	1.093487
C7	H21	1.093866
C7	C10	1.520792
C9	H22	1.091022
C9	H23	1.089346
C9	H24	1.091551
C10	H27	1.090445
C10	H25	1.089654
C10	H26	1.090014
C11	H28	1.089800
C11	H29	1.090536
C11	C12	1.522733
C12	H31	1.094205
C12	H30	1.092823
C12	C13	1.520279
C13	H34	1.089501
C13	H33	1.089983
C13	H32	1.090526

Total SCF energy

	Value	Units
Total Energy	-921.97748774	Eh
Nuclear Repulsion	1002.56405298	Eh
Electronic Energy	-1924.54154072	Eh
One Electron Energy	-3250.82322361	Eh
Two Electron Energy	1326.28168289	Eh
Potential Energy	-1840.75639371	Eh
Kinetic Energy	918.77890597	Eh
Virial Ratio	2.00348134
Dispersion correction	-0.015435948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45609	-4.77464	0.68145
y	1.92780	-2.27333	-0.34553
z	-11.64674	11.31417	-0.33257
μ [Debye]			2.11805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97748774	Eh
Final Single Point Energy	-921.99292369
Nuclear Repulsion	1002.56405298	Eh
Dispersion correction	-0.015435948	Eh

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