prosulfocarb_CONF151_water

Title:	prosulfocarb_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365943
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_CONF151_water
S	-0.304709	-1.466350	-1.634537
O	-0.404382	1.157839	-1.758366
N	-2.047160	0.231517	-0.516271
C	-2.604928	1.553289	-0.234441
C	-2.633674	-0.900706	0.189749
C	-1.836265	2.380636	0.790257
C	-2.290401	-0.960645	1.673011
C	-0.942493	0.174496	-1.273326
C	-2.495228	3.737304	0.986810
C	-0.802842	-1.066991	1.970492
C	1.441476	-1.046461	-1.939427
C	2.155553	-0.706953	-0.666136
C	2.472740	-1.712848	0.245926
C	2.478904	0.609401	-0.351200
C	3.088493	-1.409331	1.449586
C	3.094188	0.916350	0.856832
C	3.396887	-0.090013	1.761754
H	-3.625502	1.394746	0.116918
H	-2.686386	2.109741	-1.170415
H	-2.337948	-1.830888	-0.292535
H	-3.716059	-0.834862	0.067514
H	-1.797273	1.850177	1.743549
H	-0.803373	2.518733	0.466661
H	-2.716274	-0.095763	2.187197
H	-2.809690	-1.832325	2.079047
H	-1.962506	4.328638	1.731571
H	-2.508961	4.311781	0.059028
H	-3.527353	3.634370	1.326901
H	-0.629074	-1.104334	3.046424
H	-0.372715	-1.968356	1.533715
H	-0.243133	-0.213621	1.582534
H	1.852864	-1.948755	-2.394221
H	1.506143	-0.250153	-2.678391
H	2.227333	-2.742699	0.013904
H	2.255470	1.402274	-1.053156
H	3.328531	-2.202250	2.146012
H	3.336730	1.945550	1.088051
H	3.874611	0.148911	2.703005

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	1.821655
S1	C8	1.797114
O2	C8	1.221389
N3	C5	1.457529
N3	C8	1.340400
N3	C4	1.462058
C4	H18	1.090945
C4	C6	1.524910
C4	H19	1.091935
C5	C7	1.523645
C5	H21	1.091253
C5	H20	1.088710
C6	H22	1.091638
C6	C9	1.520991
C6	H23	1.091170
C7	C10	1.520735
C7	H24	1.092601
C7	H25	1.092864
C9	H26	1.090017
C9	H28	1.091577
C9	H27	1.091326
C10	H29	1.090513
C10	H30	1.090065
C10	H31	1.091799
C11	H33	1.088281
C11	H32	1.090968
C11	C12	1.498813
C12	C13	1.394378
C12	C14	1.391592
C13	H34	1.083814
C13	C15	1.385667
C14	C16	1.390012
C14	H35	1.082272
C15	H36	1.082288
C15	C17	1.390380
C16	H37	1.082378
C16	C17	1.386823
C17	H38	1.082247

Solvation input


CPCM Dielectric	-0.02431693Eh
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	-1074.41042079	Eh
Nuclear Repulsion	1400.66761251	Eh
Electronic Energy	-2475.07803330	Eh
One Electron Energy	-4250.24970806	Eh
Two Electron Energy	1775.17167475	Eh
Potential Energy	-2144.97159912	Eh
Kinetic Energy	1070.56117833	Eh
Virial Ratio	2.00359554
Dispersion correction	-0.020073576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.50121	9.59244	-0.90877
y	8.05538	-8.77510	-0.71973
z	14.04621	-12.71730	1.32890
μ [Debye]			4.48240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41042079	Eh
Final Single Point Energy	-1074.43049437
CPCM Dielectric	-0.02431693	Eh
Nuclear Repulsion	1400.66761251	Eh
Dispersion correction	-0.020073576	Eh

Report data

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