prosulfocarb_CONF238_water

Title:	prosulfocarb_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365905
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_CONF238_water
S	-0.365540	-1.603713	-1.427946
O	-0.246299	0.996803	-1.751756
N	-2.062116	0.293821	-0.596645
C	-2.484150	1.667448	-0.327826
C	-2.924009	-0.777946	-0.116858
C	-1.931481	2.284161	0.957022
C	-2.934368	-0.981664	1.392085
C	-0.913032	0.100017	-1.261927
C	-0.416738	2.380795	1.067961
C	-1.577450	-1.319560	1.987500
C	1.405510	-1.304389	-1.715427
C	2.075034	-0.618196	-0.560362
C	2.070564	-1.193049	0.709673
C	2.701225	0.611382	-0.737203
C	2.675079	-0.549756	1.778834
C	3.308363	1.257896	0.332228
C	3.294328	0.681217	1.593988
H	-3.573447	1.659403	-0.272753
H	-2.226253	2.292590	-1.182626
H	-2.654885	-1.713115	-0.608106
H	-3.937363	-0.555080	-0.457680
H	-2.359696	3.288379	1.018836
H	-2.320796	1.742461	1.820951
H	-3.352320	-0.100102	1.883141
H	-3.638431	-1.793246	1.591921
H	-0.143208	2.861515	2.007929
H	0.061591	1.399696	1.063655
H	0.016873	2.970964	0.260324
H	-1.181423	-2.248682	1.576637
H	-0.843203	-0.536089	1.794039
H	-1.648498	-1.437859	3.069282
H	1.808591	-2.308599	-1.861145
H	1.551125	-0.762085	-2.647997
H	1.583472	-2.148884	0.864728
H	2.712881	1.069580	-1.718630
H	2.663086	-1.009934	2.758576
H	3.787211	2.216373	0.178088
H	3.763467	1.185011	2.429027

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	1.819027
S1	C8	1.797222
O2	C8	1.220119
N3	C8	1.341847
N3	C4	1.461926
N3	C5	1.456619
C4	H18	1.090718
C4	H19	1.089952
C4	C6	1.528598
C5	H20	1.090089
C5	H21	1.092115
C5	C7	1.522668
C6	C9	1.521871
C6	H22	1.093455
C6	H23	1.091503
C7	H24	1.092232
C7	C10	1.519842
C7	H25	1.092842
C9	H27	1.091500
C9	H26	1.090619
C9	H28	1.090227
C10	H29	1.090373
C10	H30	1.091042
C10	H31	1.090548
C11	C12	1.501099
C11	H32	1.091854
C11	H33	1.088570
C12	C13	1.394082
C12	C14	1.391133
C13	H34	1.083938
C13	C15	1.386495
C14	C16	1.389345
C14	H35	1.083181
C15	C17	1.390299
C15	H36	1.082498
C16	C17	1.387369
C16	H37	1.082466
C17	H38	1.082215

Solvation input


CPCM Dielectric	-0.02558075Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.40803308	Eh
Nuclear Repulsion	1428.21182151	Eh
Electronic Energy	-2502.61985459	Eh
One Electron Energy	-4305.60956839	Eh
Two Electron Energy	1802.98971380	Eh
Potential Energy	-2144.96664528	Eh
Kinetic Energy	1070.55861220	Eh
Virial Ratio	2.00359571
Dispersion correction	-0.021938519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.13990	7.95650	-1.18340
y	5.63009	-6.17653	-0.54644
z	13.30823	-12.18295	1.12528
μ [Debye]			4.37698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40803308	Eh
Final Single Point Energy	-1074.4299716
CPCM Dielectric	-0.02558075	Eh
Nuclear Repulsion	1428.21182151	Eh
Dispersion correction	-0.021938519	Eh

Report data

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