prosulfocarb_CONF7_water

Title:	prosulfocarb_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365871
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_CONF7_water
S	-0.137032	-1.327437	0.330911
O	-0.458648	0.890314	1.733579
N	-2.095993	0.448107	0.228547
C	-2.863302	1.638319	0.584090
C	-2.674190	-0.415210	-0.791395
C	-2.670345	2.795767	-0.387327
C	-3.545220	-1.530913	-0.230747
C	-0.941358	0.188842	0.857407
C	-1.239937	3.303042	-0.483937
C	-4.119532	-2.387668	-1.347522
C	1.429126	-1.243209	1.252348
C	2.547744	-0.671098	0.435711
C	3.467114	-1.520048	-0.173357
C	2.682854	0.704864	0.257767
C	4.503018	-1.008752	-0.944030
C	3.716280	1.217146	-0.512325
C	4.629627	0.361966	-1.116840
H	-2.599868	1.946022	1.594230
H	-3.916369	1.352484	0.611195
H	-1.884648	-0.825999	-1.424880
H	-3.271016	0.217875	-1.450134
H	-3.028376	2.507289	-1.379437
H	-3.326323	3.603599	-0.053645
H	-2.959065	-2.152100	0.450365
H	-4.354491	-1.094334	0.360192
H	-0.562014	2.543014	-0.875366
H	-1.182765	4.159631	-1.156064
H	-0.859823	3.621847	0.487475
H	-4.747168	-3.184952	-0.950236
H	-4.731547	-1.794654	-2.029192
H	-3.327259	-2.853594	-1.935924
H	1.256144	-0.681442	2.168551
H	1.647680	-2.271981	1.536939
H	3.373352	-2.591472	-0.041187
H	1.979177	1.381812	0.725441
H	5.211235	-1.683212	-1.407620
H	3.810886	2.287859	-0.638922
H	5.436813	0.763171	-1.715570

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	1.795339
S1	C11	1.819063
O2	C8	1.221781
N3	C8	1.340099
N3	C4	1.460061
N3	C5	1.455991
C4	H18	1.088330
C4	H19	1.091506
C4	C6	1.523341
C5	H21	1.091300
C5	C7	1.522436
C5	H20	1.092441
C6	H23	1.092814
C6	C9	1.520766
C6	H22	1.093475
C7	H24	1.092412
C7	H25	1.093037
C7	C10	1.520214
C9	H27	1.090306
C9	H26	1.091072
C9	H28	1.090763
C10	H29	1.089690
C10	H31	1.091330
C10	H30	1.091285
C11	H33	1.089555
C11	H32	1.088546
C11	C12	1.498504
C12	C13	1.391733
C12	C14	1.393984
C13	C15	1.388689
C13	H34	1.083610
C14	H35	1.082654
C14	C16	1.386883
C15	C17	1.387358
C15	H36	1.082305
C16	C17	1.389595
C16	H37	1.082314
C17	H38	1.082124

Solvation input


CPCM Dielectric	-0.02406917Eh
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	-1074.41203850	Eh
Nuclear Repulsion	1343.59858170	Eh
Electronic Energy	-2418.01062020	Eh
One Electron Energy	-4135.93628455	Eh
Two Electron Energy	1717.92566435	Eh
Potential Energy	-2144.97436223	Eh
Kinetic Energy	1070.56232373	Eh
Virial Ratio	2.00359597
Dispersion correction	-0.016730352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.92282	15.76914	-1.15368
y	4.94361	-5.31257	-0.36896
z	-6.91160	5.82303	-1.08857
μ [Debye]			4.13939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4120385	Eh
Final Single Point Energy	-1074.42876885
CPCM Dielectric	-0.02406917	Eh
Nuclear Repulsion	1343.5985817	Eh
Dispersion correction	-0.016730352	Eh

Report data

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