prosulfocarb_CONF11_water

Title:	prosulfocarb_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365959
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_CONF11_water
S	0.324762	1.365992	0.913335
O	-0.440587	0.783001	-1.534242
N	-1.978972	0.323744	0.062290
C	-2.433900	0.353186	1.444688
C	-2.927707	-0.213397	-0.911192
C	-3.378717	1.506792	1.761638
C	-2.889295	-1.732533	-1.023669
C	-0.786283	0.764528	-0.363151
C	-2.768894	2.890269	1.607083
C	-1.592643	-2.300384	-1.579488
C	1.888217	1.411511	-0.017412
C	2.509969	0.056312	-0.168283
C	3.160417	-0.534272	0.914147
C	2.444569	-0.641164	-1.370731
C	3.724904	-1.795163	0.801035
C	3.005698	-1.907287	-1.484533
C	3.643851	-2.489685	-0.399809
H	-1.575648	0.370279	2.117559
H	-2.940390	-0.593536	1.643358
H	-2.746222	0.243700	-1.882634
H	-3.926499	0.101087	-0.605612
H	-4.275450	1.426149	1.141623
H	-3.714412	1.366188	2.791839
H	-3.100779	-2.177614	-0.047640
H	-3.720025	-2.023106	-1.671645
H	-1.916280	3.029948	2.272488
H	-2.429082	3.079212	0.587974
H	-3.503177	3.659504	1.848585
H	-0.736771	-2.087491	-0.937270
H	-1.661184	-3.385015	-1.670647
H	-1.374494	-1.902043	-2.571249
H	1.727470	1.906151	-0.973444
H	2.524479	2.064569	0.581994
H	3.226331	0.000914	1.854196
H	1.959976	-0.193686	-2.227915
H	4.230277	-2.235997	1.650270
H	2.943879	-2.437677	-2.425776
H	4.081299	-3.475387	-0.489405

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	1.820097
S1	C8	1.795995
O2	C8	1.221188
N3	C4	1.455627
N3	C5	1.461604
N3	C8	1.340820
C4	C6	1.524449
C4	H18	1.090708
C4	H19	1.091918
C5	C7	1.523778
C5	H21	1.090809
C5	H20	1.088841
C6	H23	1.092600
C6	C9	1.519796
C6	H22	1.093184
C7	H24	1.093369
C7	H25	1.092894
C7	C10	1.520755
C9	H27	1.090759
C9	H26	1.090516
C9	H28	1.090512
C10	H31	1.090804
C10	H30	1.090611
C10	H29	1.091001
C11	H33	1.091147
C11	H32	1.088350
C11	C12	1.498633
C12	C13	1.394104
C12	C14	1.391629
C13	C15	1.386105
C13	H34	1.083725
C14	H35	1.081587
C14	C16	1.389563
C15	H36	1.082098
C15	C17	1.389589
C16	H37	1.082162
C16	C17	1.386742
C17	H38	1.082126

Solvation input


CPCM Dielectric	-0.02466338Eh
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	-1074.41077179	Eh
Nuclear Repulsion	1373.80689640	Eh
Electronic Energy	-2448.21766818	Eh
One Electron Energy	-4196.69309480	Eh
Two Electron Energy	1748.47542662	Eh
Potential Energy	-2144.97494386	Eh
Kinetic Energy	1070.56417207	Eh
Virial Ratio	2.00359306
Dispersion correction	-0.018137972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.04987	14.96912	-1.08075
y	-3.24017	2.83390	-0.40627
z	1.10267	0.12065	1.22332
μ [Debye]			4.27565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41077179	Eh
Final Single Point Energy	-1074.42890976
CPCM Dielectric	-0.02466338	Eh
Nuclear Repulsion	1373.8068964	Eh
Dispersion correction	-0.018137972	Eh

Report data

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