Propetamphos_CONF171_water

Title:	Propetamphos_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394653
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_CONF171_water
S	-1.191361	1.896586	1.273569
P	-2.051313	0.521741	0.237298
O	-1.116158	-0.772484	-0.137548
O	3.333258	-0.177072	0.759715
O	-3.230985	-0.285610	0.965314
O	3.024211	-0.539307	-1.428452
N	-2.678171	1.033824	-1.181408
C	4.765177	-0.042659	0.606842
C	-3.440670	0.206083	-2.111720
C	0.126493	-0.689202	-0.719390
C	5.416769	-1.411165	0.594680
C	5.233426	0.810922	1.765475
C	-4.940713	0.387147	-1.983439
C	1.170348	-0.506034	0.098110
C	2.577322	-0.422564	-0.306510
C	0.087493	-0.871382	-2.191126
C	-2.996371	-0.978316	2.194689
H	4.973381	0.476680	-0.330949
H	-3.170195	-0.838032	-1.957164
H	-3.119966	0.455073	-3.123911
H	-2.816673	2.030983	-1.263465
H	6.496784	-1.297112	0.499380
H	5.076790	-2.023022	-0.240248
H	5.218285	-1.949395	1.522871
H	5.035192	0.329769	2.724272
H	4.752974	1.789599	1.762181
H	6.308347	0.969508	1.687831
H	-5.297773	0.083780	-0.999725
H	-5.226043	1.427722	-2.143450
H	-5.456342	-0.216315	-2.730558
H	0.973453	-0.402900	1.157088
H	-0.436839	-0.034380	-2.656958
H	-0.472783	-1.775250	-2.435376
H	1.074102	-0.945937	-2.630601
H	-3.969957	-1.235095	2.603286
H	-2.427383	-1.892420	2.028283
H	-2.466567	-0.347351	2.909571

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	1.924467
P2	N7	1.633373
P2	O5	1.604197
P2	O3	1.640135
O3	C10	1.374648
O4	C15	1.329865
O4	C8	1.446316
O5	C17	1.430471
O6	C15	1.213298
N7	H21	1.010070
N7	C9	1.460151
C8	H18	1.092023
C8	C12	1.513370
C8	C11	1.515760
C9	H20	1.090586
C9	C13	1.516367
C9	H19	1.089596
C10	C16	1.483482
C10	C14	1.338466
C11	H23	1.089523
C11	H22	1.090194
C11	H24	1.091158
C12	H27	1.089327
C12	H25	1.090915
C12	H26	1.090254
C13	H28	1.089595
C13	H29	1.090786
C13	H30	1.090058
C14	C15	1.466377
C14	H31	1.082053
C16	H32	1.092015
C16	H34	1.082633
C16	H33	1.091121
C17	H37	1.090810
C17	H35	1.086626
C17	H36	1.089507

Solvation input


CPCM Dielectric	-0.02993505Eh
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	-1488.52220226	Eh
Nuclear Repulsion	1592.54095887	Eh
Electronic Energy	-3081.06316114	Eh
One Electron Energy	-5210.82785563	Eh
Two Electron Energy	2129.76469449	Eh
Potential Energy	-2972.26136168	Eh
Kinetic Energy	1483.73915941	Eh
Virial Ratio	2.00322364
Dispersion correction	-0.016734404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.99539	-8.16983	-1.17444
y	-6.58082	5.68773	-0.89309
z	-4.02126	3.48668	-0.53457
μ [Debye]			3.98884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52220226	Eh
Final Single Point Energy	-1488.53893667
CPCM Dielectric	-0.02993505	Eh
Nuclear Repulsion	1592.54095887	Eh
Dispersion correction	-0.016734404	Eh

Report data

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