vernolate_CONF232_gas

Title:	vernolate_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365635
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_CONF232_gas
S	-1.198336	-0.867439	0.403579
O	-0.769450	1.724875	0.588694
N	1.104167	0.451514	0.612808
C	1.726379	-0.850584	0.475429
C	1.941882	1.637155	0.708502
C	1.955663	-1.303752	-0.963585
C	2.210621	2.335575	-0.620436
C	-0.236166	0.640981	0.545223
C	2.507647	-2.720165	-1.020036
C	3.046997	3.592140	-0.426985
C	-2.868167	-0.156228	0.381505
C	-3.891627	-1.265208	0.176733
C	-3.792510	-1.962426	-1.172987
H	1.128396	-1.596923	1.006540
H	2.680663	-0.816221	1.006657
H	2.886889	1.332552	1.165249
H	1.473822	2.341342	1.398247
H	1.012367	-1.250284	-1.511018
H	2.644415	-0.615429	-1.459308
H	2.722178	1.652603	-1.303400
H	1.258492	2.592964	-1.087337
H	2.684852	-3.034612	-2.047848
H	3.454667	-2.804803	-0.483753
H	1.812103	-3.433205	-0.574395
H	4.013756	3.366804	0.027612
H	3.240989	4.088325	-1.377560
H	2.538556	4.309521	0.219119
H	-2.927707	0.581236	-0.418648
H	-3.040336	0.360383	1.324563
H	-3.813368	-1.996564	0.985300
H	-4.880598	-0.810678	0.278061
H	-2.844218	-2.486387	-1.292306
H	-4.590555	-2.695025	-1.291702
H	-3.875743	-1.246309	-1.991811

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	1.794760
S1	C11	1.815115
O2	C8	1.208763
N3	C8	1.355344
N3	C4	1.449648
N3	C5	1.454877
C4	H15	1.092722
C4	C6	1.526006
C4	H14	1.093931
C5	H17	1.091196
C5	H16	1.092904
C5	C7	1.525152
C6	H19	1.092662
C6	C9	1.521216
C6	H18	1.091947
C7	C10	1.521809
C7	H20	1.092969
C7	H21	1.091236
C9	H24	1.091239
C9	H22	1.089347
C9	H23	1.091609
C10	H27	1.091145
C10	H25	1.091814
C10	H26	1.089690
C11	H28	1.089790
C11	H29	1.088985
C11	C12	1.522905
C12	C13	1.522393
C12	H30	1.093063
C12	H31	1.093128
C13	H32	1.089968
C13	H34	1.090974
C13	H33	1.089803

Total SCF energy

	Value	Units
Total Energy	-921.97726804	Eh
Nuclear Repulsion	966.65111582	Eh
Electronic Energy	-1888.62838386	Eh
One Electron Energy	-3178.93808536	Eh
Two Electron Energy	1290.30970150	Eh
Potential Energy	-1840.75369060	Eh
Kinetic Energy	918.77642255	Eh
Virial Ratio	2.00348381
Dispersion correction	-0.012992615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.79037	-6.22955	0.56082
y	-2.29379	1.72487	-0.56892
z	-7.01006	6.83804	-0.17202
μ [Debye]			2.07710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97726804	Eh
Final Single Point Energy	-921.99026066
Nuclear Repulsion	966.65111582	Eh
Dispersion correction	-0.012992615	Eh

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