prosulfocarb_CONF269_water

Title:	prosulfocarb_CONF269_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365896
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_CONF269_water
S	0.178268	-0.190503	-0.137661
O	-0.766497	2.263330	-0.160673
N	-2.333972	0.636200	0.069254
C	-3.441193	1.584637	0.146712
C	-2.685311	-0.774685	0.132768
C	-3.900760	1.865655	1.571299
C	-2.950134	-1.399166	-1.229687
C	-1.078385	1.084199	-0.071301
C	-2.847119	2.507984	2.459437
C	-3.370366	-2.853611	-1.096908
C	1.667327	0.843753	-0.319404
C	2.853215	-0.072973	-0.279597
C	3.427145	-0.427275	0.939015
C	3.385896	-0.594852	-1.454609
C	4.522454	-1.277349	0.981146
C	4.482373	-1.445186	-1.414629
C	5.053207	-1.788262	-0.196356
H	-4.269354	1.166869	-0.429020
H	-3.157219	2.511032	-0.349796
H	-3.578430	-0.859144	0.754666
H	-1.912796	-1.331897	0.668182
H	-4.772539	2.521127	1.501951
H	-4.256736	0.939738	2.031438
H	-3.732756	-0.831079	-1.739496
H	-2.052900	-1.323677	-1.848461
H	-1.983024	1.858376	2.605265
H	-2.490716	3.451365	2.043426
H	-3.257651	2.719493	3.447311
H	-3.562014	-3.300132	-2.072387
H	-2.596360	-3.448598	-0.609157
H	-4.282338	-2.950443	-0.505215
H	1.619396	1.383166	-1.264049
H	1.705010	1.563875	0.496382
H	3.017802	-0.027671	1.859270
H	2.944723	-0.327182	-2.407387
H	4.964007	-1.538600	1.934033
H	4.891910	-1.838322	-2.335961
H	5.909415	-2.449395	-0.164346

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	1.791213
S1	C11	1.822090
O2	C8	1.222952
N3	C4	1.459956
N3	C5	1.455359
N3	C8	1.340506
C4	C6	1.523030
C4	H19	1.088747
C4	H18	1.091718
C5	H20	1.091582
C5	C7	1.521970
C5	H21	1.092672
C6	C9	1.520373
C6	H23	1.093512
C6	H22	1.092910
C7	C10	1.519748
C7	H25	1.092524
C7	H24	1.093218
C9	H26	1.090833
C9	H27	1.090897
C9	H28	1.090490
C10	H31	1.091407
C10	H30	1.091328
C10	H29	1.089802
C11	C12	1.499434
C11	H32	1.088861
C11	H33	1.088808
C12	C14	1.391675
C12	C13	1.392818
C13	C15	1.387120
C13	H34	1.083566
C14	H35	1.083544
C14	C16	1.388138
C15	H36	1.082227
C15	C17	1.388971
C16	H37	1.082187
C16	C17	1.388431
C17	H38	1.082226

Solvation input


CPCM Dielectric	-0.02590613Eh
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	-1074.41291709	Eh
Nuclear Repulsion	1315.92929958	Eh
Electronic Energy	-2390.34221667	Eh
One Electron Energy	-4080.39047163	Eh
Two Electron Energy	1690.04825495	Eh
Potential Energy	-2144.96764749	Eh
Kinetic Energy	1070.55473040	Eh
Virial Ratio	2.00360391
Dispersion correction	-0.015670423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.68809	18.65451	-1.03359
y	-2.24290	1.02286	-1.22004
z	3.42261	-3.27938	0.14323
μ [Debye]			4.08061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41291709	Eh
Final Single Point Energy	-1074.42858752
CPCM Dielectric	-0.02590613	Eh
Nuclear Repulsion	1315.92929958	Eh
Dispersion correction	-0.015670423	Eh

Report data

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