Famphur_CONF4_water

Title:	Famphur_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383751
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Famphur_CONF4_water
S	-3.733785	-0.100253	-0.517136
S	2.722706	-0.546493	2.046067
P	3.238321	-0.188676	0.241336
O	2.111264	0.553505	-0.673847
O	-4.343974	1.010509	-1.233501
O	-4.085502	-1.460117	-0.897028
O	4.463404	0.789738	-0.023652
O	3.657267	-1.492599	-0.558512
N	-4.128269	0.080537	1.084992
C	-1.976635	0.064719	-0.618151
C	-1.417351	1.323862	-0.800190
C	-1.170436	-1.054999	-0.453070
C	0.762140	0.344922	-0.627449
C	-0.041698	1.463423	-0.798724
C	0.207224	-0.917418	-0.462455
C	-3.600995	-0.954504	1.970893
C	-3.920435	1.423854	1.620113
C	4.470093	2.126278	0.499121
C	4.120957	-1.452471	-1.920464
H	-2.036313	2.198689	-0.943253
H	-1.594873	-2.041389	-0.326608
H	0.406968	2.437774	-0.938658
H	0.825216	-1.798687	-0.358778
H	-2.523009	-0.862470	2.134986
H	-3.824325	-1.948748	1.594379
H	-4.098245	-0.849203	2.933636
H	-4.399369	1.465985	2.596485
H	-4.391645	2.173668	0.991911
H	-2.862317	1.669945	1.750279
H	5.469482	2.520196	0.337574
H	4.250900	2.132562	1.567085
H	3.747388	2.750672	-0.025129
H	4.132461	-2.481037	-2.269088
H	5.128789	-1.044010	-1.971085
H	3.454334	-0.870065	-2.555336

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	C10	1.767766
S1	O6	1.455078
S1	N9	1.659854
S1	O5	1.455782
S2	P3	1.910745
P3	O7	1.590076
P3	O4	1.630537
P3	O8	1.586029
O4	C13	1.365941
O7	C18	1.435157
O8	C19	1.439282
N9	C17	1.460839
N9	C16	1.460872
C10	C11	1.389740
C10	C12	1.389596
C11	C14	1.382715
C11	H20	1.081158
C12	H21	1.081251
C12	C15	1.384545
C13	C14	1.387997
C13	C15	1.388761
C14	H22	1.081778
C15	H23	1.081341
C16	H25	1.086352
C16	H24	1.094281
C16	H26	1.088678
C17	H29	1.094129
C17	H27	1.088327
C17	H28	1.085771
C18	H30	1.086300
C18	H31	1.090244
C18	H32	1.089499
C19	H33	1.086103
C19	H35	1.089333
C19	H34	1.088636

Solvation input


CPCM Dielectric	-0.04160025Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1959.52012203	Eh
Nuclear Repulsion	2018.32467694	Eh
Electronic Energy	-3977.84479897	Eh
One Electron Energy	-6709.11044952	Eh
Two Electron Energy	2731.26565055	Eh
Potential Energy	-3913.15211783	Eh
Kinetic Energy	1953.63199581	Eh
Virial Ratio	2.00301394
Dispersion correction	-0.018240818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70343	4.45821	2.75478
y	5.34331	-3.84902	1.49429
z	3.80635	-3.43785	0.36850
μ [Debye]			8.02078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.52012203	Eh
Final Single Point Energy	-1959.53836285
CPCM Dielectric	-0.04160025	Eh
Nuclear Repulsion	2018.32467694	Eh
Dispersion correction	-0.018240818	Eh

Report data

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