Propetamphos_CONF88_water

Title:	Propetamphos_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394475
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF88_water
S	-2.757248	0.593313	1.854795
P	-2.369111	-0.200105	0.142683
O	-0.795521	-0.561326	-0.143200
O	3.719871	-0.837840	-0.189805
O	-2.951184	-1.678462	-0.069623
O	3.106898	1.305565	0.014516
N	-2.824150	0.652956	-1.174623
C	5.125636	-0.504554	-0.148735
C	-3.953937	1.572618	-1.233930
C	0.311345	0.232852	-0.084098
C	5.846099	-1.623967	-0.868316
C	5.581568	-0.356033	1.289783
C	-3.642351	2.756360	-2.126423
C	1.470425	-0.447105	-0.110559
C	2.811954	0.131382	-0.085077
C	0.107756	1.702269	-0.035063
C	-2.731450	-2.716415	0.890809
H	5.284814	0.431411	-0.688355
H	-4.166368	1.912785	-0.221276
H	-4.848333	1.056316	-1.590713
H	-2.514161	0.295948	-2.072129
H	5.510173	-1.718968	-1.901241
H	5.702324	-2.581956	-0.366119
H	6.915134	-1.413533	-0.885511
H	5.421521	-1.279224	1.849006
H	5.065823	0.454484	1.804443
H	6.648426	-0.132501	1.311661
H	-2.787974	3.319509	-1.750097
H	-3.419691	2.437957	-3.145877
H	-4.500404	3.427024	-2.169411
H	1.419150	-1.527847	-0.160652
H	-0.464512	2.036447	-0.901273
H	1.050634	2.232877	-0.018659
H	-0.460308	1.981381	0.853827
H	-3.381671	-3.543529	0.614863
H	-1.694905	-3.056567	0.873142
H	-2.986265	-2.383832	1.897509

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	P2	1.926523
P2	N7	1.634034
P2	O3	1.639633
P2	O5	1.602942
O3	C10	1.363585
O4	C8	1.445317
O4	C15	1.332168
O5	C17	1.431104
O6	C15	1.214750
N7	C9	1.457983
N7	H21	1.014428
C8	C12	1.516333
C8	C11	1.513258
C8	H18	1.092043
C9	H20	1.092614
C9	H19	1.089178
C9	C13	1.514884
C10	C16	1.484264
C10	C14	1.344064
C11	H24	1.089685
C11	H22	1.090324
C11	H23	1.091154
C12	H26	1.089865
C12	H27	1.090244
C12	H25	1.091159
C13	H29	1.090983
C13	H30	1.089905
C13	H28	1.090284
C14	H31	1.083117
C14	C15	1.461163
C16	H34	1.091204
C16	H33	1.082050
C16	H32	1.090635
C17	H35	1.087682
C17	H36	1.091073
C17	H37	1.090407

Solvation input


CPCM Dielectric	-0.02912460Eh
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	-1488.51931632	Eh
Nuclear Repulsion	1565.46594243	Eh
Electronic Energy	-3053.98525875	Eh
One Electron Energy	-5156.31738730	Eh
Two Electron Energy	2102.33212855	Eh
Potential Energy	-2972.25484980	Eh
Kinetic Energy	1483.73553348	Eh
Virial Ratio	2.00322415
Dispersion correction	-0.015743074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.85904	-14.21483	-0.35579
y	1.67654	-2.67375	-0.99721
z	-6.72399	4.99042	-1.73357
μ [Debye]			5.16321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51931632	Eh
Final Single Point Energy	-1488.53505939
CPCM Dielectric	-0.0291246	Eh
Nuclear Repulsion	1565.46594243	Eh
Dispersion correction	-0.015743074	Eh

Report data

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