prosulfocarb_CONF1_gas

Title:	prosulfocarb_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366124
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_CONF1_gas
S	-0.164842	-1.456520	0.476546
O	-0.401015	0.849674	1.743964
N	-2.010722	0.432010	0.203639
C	-2.709796	1.676263	0.487185
C	-2.598048	-0.440566	-0.794282
C	-2.428230	2.772289	-0.536190
C	-3.573317	-1.463450	-0.221230
C	-0.890106	0.135376	0.898644
C	-0.961765	3.166652	-0.630131
C	-4.176508	-2.333170	-1.313830
C	1.433397	-1.301242	1.332112
C	2.484506	-0.657179	0.479579
C	3.294730	-1.435603	-0.341163
C	2.658854	0.724278	0.478781
C	4.259210	-0.851571	-1.147813
C	3.621347	1.309745	-0.329702
C	4.424064	0.525566	-1.145536
H	-2.428501	2.014433	1.483041
H	-3.782212	1.462981	0.516344
H	-1.809243	-0.942932	-1.359186
H	-3.114867	0.191877	-1.520591
H	-2.791211	2.464339	-1.521702
H	-3.030832	3.641532	-0.258586
H	-3.054890	-2.087627	0.510193
H	-4.366687	-0.943646	0.322968
H	-0.342211	2.338488	-0.975175
H	-0.827538	3.987506	-1.334923
H	-0.571824	3.485966	0.336174
H	-4.881002	-3.054976	-0.902348
H	-4.714539	-1.734685	-2.051389
H	-3.405749	-2.894065	-1.844863
H	1.265625	-0.759006	2.261534
H	1.711508	-2.324062	1.589154
H	3.169837	-2.512376	-0.350010
H	2.034170	1.341319	1.111085
H	4.882990	-1.472805	-1.777487
H	3.746211	2.384887	-0.319331
H	5.176611	0.984740	-1.773198

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	1.819470
S1	C8	1.799530
O2	C8	1.209958
N3	C8	1.351593
N3	C4	1.455084
N3	C5	1.449892
C4	H18	1.088676
C4	H19	1.093808
C4	C6	1.525729
C5	C7	1.525067
C5	H20	1.092566
C5	H21	1.092983
C6	H23	1.093516
C6	C9	1.521469
C6	H22	1.094451
C7	H24	1.092402
C7	H25	1.093519
C7	C10	1.521193
C9	H27	1.090206
C9	H28	1.089844
C9	H26	1.090302
C10	H29	1.089327
C10	H31	1.091178
C10	H30	1.091629
C11	H33	1.090677
C11	H32	1.089033
C11	C12	1.498819
C12	C13	1.391411
C12	C14	1.392416
C13	C15	1.386362
C13	H34	1.084028
C14	H35	1.082025
C14	C16	1.386654
C15	C17	1.386971
C15	H36	1.082369
C16	C17	1.387399
C16	H37	1.082418
C17	H38	1.082186

Total SCF energy

	Value	Units
Total Energy	-1074.40437469	Eh
Nuclear Repulsion	1353.50961797	Eh
Electronic Energy	-2427.91399266	Eh
One Electron Energy	-4155.10661495	Eh
Two Electron Energy	1727.19262229	Eh
Potential Energy	-2144.98441056	Eh
Kinetic Energy	1070.58003587	Eh
Virial Ratio	2.00357221
Dispersion correction	-0.017087665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.16381	15.43595	-0.72786
y	5.24423	-5.36058	-0.11635
z	-7.72577	7.05472	-0.67104
μ [Debye]			2.53367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40437469	Eh
Final Single Point Energy	-1074.42146235
Nuclear Repulsion	1353.50961797	Eh
Dispersion correction	-0.017087665	Eh

Report data

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