prosulfocarb_CONF121_gas

Title:	prosulfocarb_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366118
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_CONF121_gas
S	-0.266945	-1.460774	1.278991
O	-0.257107	1.116501	1.835460
N	-2.047832	0.407166	0.634209
C	-2.678754	1.718510	0.668105
C	-2.681506	-0.640629	-0.147498
C	-2.511046	2.536906	-0.607960
C	-2.091146	-0.848405	-1.539302
C	-0.868293	0.237789	1.274119
C	-1.061873	2.810403	-0.979945
C	-2.755489	-2.015011	-2.254134
C	1.469061	-1.145460	1.718150
C	2.264751	-0.642762	0.551614
C	2.646077	-1.516368	-0.463948
C	2.616682	0.698492	0.449842
C	3.364917	-1.061983	-1.556652
C	3.336282	1.155726	-0.645744
C	3.711575	0.279237	-1.651143
H	-2.267276	2.268615	1.512492
H	-3.743247	1.571275	0.871378
H	-3.739091	-0.379283	-0.233286
H	-2.664111	-1.584047	0.406280
H	-3.026276	2.046341	-1.438848
H	-3.038133	3.482727	-0.453624
H	-2.208465	0.064382	-2.127329
H	-1.018252	-1.029367	-1.453737
H	-1.003406	3.441138	-1.867212
H	-0.533204	3.315870	-0.172072
H	-0.517038	1.891065	-1.196153
H	-2.336383	-2.156196	-3.249678
H	-2.614107	-2.947107	-1.704610
H	-3.829753	-1.859812	-2.370402
H	1.498971	-0.461312	2.564072
H	1.840016	-2.113093	2.060228
H	2.371450	-2.563039	-0.400230
H	2.318454	1.389133	1.226759
H	3.656078	-1.754200	-2.335924
H	3.602850	2.202546	-0.711363
H	4.272313	0.637086	-2.504665

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	1.801877
S1	C11	1.818241
O2	C8	1.208630
N3	C8	1.352585
N3	C4	1.455622
N3	C5	1.452750
C4	H18	1.088540
C4	H19	1.093683
C4	C6	1.525202
C5	C7	1.526045
C5	H21	1.094080
C5	H20	1.092770
C6	H23	1.093717
C6	C9	1.520946
C6	H22	1.093842
C7	H24	1.092117
C7	H25	1.091407
C7	C10	1.520956
C9	H26	1.090178
C9	H27	1.089792
C9	H28	1.090309
C10	H30	1.091223
C10	H31	1.091626
C10	H29	1.089353
C11	C12	1.498878
C11	H32	1.088364
C11	H33	1.091301
C12	C13	1.392826
C12	C14	1.390387
C13	C15	1.384629
C13	H34	1.083974
C14	H35	1.081446
C14	C16	1.388235
C15	C17	1.388514
C15	H36	1.082222
C16	C17	1.385606
C16	H37	1.082218
C17	H38	1.082120

Total SCF energy

	Value	Units
Total Energy	-1074.40242160	Eh
Nuclear Repulsion	1386.29882498	Eh
Electronic Energy	-2460.70124658	Eh
One Electron Energy	-4220.74836675	Eh
Two Electron Energy	1760.04712018	Eh
Potential Energy	-2144.99032720	Eh
Kinetic Energy	1070.58790560	Eh
Virial Ratio	2.00356301
Dispersion correction	-0.018561255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.39894	11.75547	-0.64347
y	5.10342	-5.28135	-0.17793
z	-13.00306	12.28935	-0.71371
μ [Debye]			2.48407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4024216	Eh
Final Single Point Energy	-1074.42098285
Nuclear Repulsion	1386.29882498	Eh
Dispersion correction	-0.018561255	Eh

Report data

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