prosulfocarb_CONF223_gas

Title:	prosulfocarb_CONF223_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366085
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF223_gas
S	-0.161346	-1.541623	0.499072
O	-0.224092	0.837843	1.639770
N	-1.832611	0.489650	0.088535
C	-2.409538	1.804374	0.341107
C	-2.472409	-0.373717	-0.885270
C	-1.633073	2.948844	-0.302441
C	-3.546565	-1.280199	-0.294329
C	-0.755214	0.127420	0.817996
C	-1.451342	2.801681	-1.805344
C	-4.164623	-2.178151	-1.355104
C	1.446759	-1.436535	1.337737
C	2.477342	-0.706148	0.530176
C	3.022126	-1.294879	-0.608259
C	2.903852	0.564526	0.897651
C	3.975465	-0.631175	-1.361298
C	3.861087	1.230674	0.144725
C	4.399461	0.636364	-0.985157
H	-2.482889	1.968729	1.416954
H	-3.431459	1.782982	-0.044049
H	-1.714693	-0.971615	-1.397529
H	-2.910526	0.262946	-1.656875
H	-2.171131	3.875186	-0.082778
H	-0.660323	3.036238	0.182659
H	-3.108759	-1.888452	0.500476
H	-4.320535	-0.666968	0.175890
H	-2.409433	2.730056	-2.324957
H	-0.921137	3.659000	-2.219396
H	-0.868143	1.914126	-2.052470
H	-3.416130	-2.833562	-1.803108
H	-4.943946	-2.811611	-0.933232
H	-4.615711	-1.595582	-2.160367
H	1.299748	-0.985308	2.317401
H	1.736257	-2.477325	1.492605
H	2.690040	-2.281115	-0.911540
H	2.477931	1.038747	1.771504
H	4.389927	-1.103126	-2.242579
H	4.183763	2.219687	0.442941
H	5.145201	1.156543	-1.571881

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	1.800027
S1	C11	1.816701
O2	C8	1.209175
N3	C4	1.457785
N3	C5	1.450186
N3	C8	1.350596
C4	H18	1.090798
C4	H19	1.092303
C4	C6	1.525406
C5	H21	1.092090
C5	C7	1.524707
C5	H20	1.092714
C6	H22	1.093557
C6	C9	1.520987
C6	H23	1.090506
C7	H24	1.092411
C7	H25	1.093704
C7	C10	1.521038
C9	H28	1.090388
C9	H27	1.089749
C9	H26	1.092276
C10	H30	1.089308
C10	H29	1.091106
C10	H31	1.091474
C11	H33	1.091346
C11	H32	1.088558
C11	C12	1.499240
C12	C13	1.392633
C12	C14	1.389806
C13	C15	1.384350
C13	H34	1.083938
C14	H35	1.081625
C14	C16	1.388146
C15	H36	1.082207
C15	C17	1.388492
C16	H37	1.082220
C16	C17	1.385527
C17	H38	1.082109

Total SCF energy

	Value	Units
Total Energy	-1074.40350701	Eh
Nuclear Repulsion	1357.66040157	Eh
Electronic Energy	-2432.06390858	Eh
One Electron Energy	-4163.47386414	Eh
Two Electron Energy	1731.40995556	Eh
Potential Energy	-2144.99673517	Eh
Kinetic Energy	1070.59322816	Eh
Virial Ratio	2.00355904
Dispersion correction	-0.016913962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.42309	15.73491	-0.68818
y	5.44251	-5.50637	-0.06387
z	-9.61362	8.95351	-0.66011
μ [Debye]			2.42927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40350701	Eh
Final Single Point Energy	-1074.42042097
Nuclear Repulsion	1357.66040157	Eh
Dispersion correction	-0.016913962	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License