Propetamphos_CONF305_water

Title:	Propetamphos_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394586
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_CONF305_water
S	-1.414665	1.487859	1.272550
P	-2.131703	0.028807	0.242919
O	-1.067886	-1.134177	-0.194328
O	3.288560	-0.077592	0.741610
O	-3.177667	-0.912637	1.013199
O	3.018958	-0.419615	-1.454855
N	-2.842126	0.435671	-1.177467
C	4.702260	0.195914	0.591611
C	-3.675569	1.620541	-1.363127
C	0.160399	-0.894033	-0.767518
C	5.477804	-1.104461	0.528403
C	5.096647	1.045995	1.779428
C	-3.637736	2.081389	-2.804840
C	1.174268	-0.627769	0.064129
C	2.562880	-0.376812	-0.331624
C	0.135124	-1.021148	-2.245102
C	-2.897228	-1.426261	2.317686
H	4.854756	0.767383	-0.326318
H	-3.297104	2.404878	-0.708675
H	-4.706401	1.420710	-1.060052
H	-3.091759	-0.343987	-1.777417
H	6.542985	-0.886907	0.445452
H	5.199885	-1.710718	-0.333256
H	5.326159	-1.696141	1.432466
H	4.521472	1.971371	1.819562
H	6.149465	1.314808	1.696392
H	4.961988	0.510763	2.720588
H	-4.269076	2.960767	-2.932096
H	-2.624496	2.343371	-3.109802
H	-4.008631	1.308378	-3.479774
H	0.963202	-0.586025	1.124748
H	-0.452305	-0.207008	-2.676550
H	-0.359236	-1.953158	-2.524733
H	1.123677	-1.004391	-2.687201
H	-3.819605	-1.866989	2.690243
H	-2.124109	-2.195577	2.280212
H	-2.582223	-0.631642	2.996502

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	1.924348
P2	N7	1.639431
P2	O5	1.604272
P2	O3	1.635672
O3	C10	1.376554
O4	C8	1.447706
O4	C15	1.329652
O5	C17	1.429735
O6	C15	1.213049
N7	C9	1.460484
N7	H21	1.014950
C8	H18	1.091982
C8	C12	1.512973
C8	C11	1.515401
C9	H19	1.089370
C9	H20	1.092887
C9	C13	1.514050
C10	C14	1.338082
C10	C16	1.483257
C11	H22	1.090331
C11	H24	1.091060
C11	H23	1.089607
C12	H26	1.089762
C12	H27	1.091049
C12	H25	1.090302
C13	H29	1.090088
C13	H28	1.089995
C13	H30	1.091167
C14	H31	1.082222
C14	C15	1.465552
C16	H33	1.091434
C16	H34	1.083037
C16	H32	1.092723
C17	H37	1.091530
C17	H35	1.088035
C17	H36	1.091313

Solvation input


CPCM Dielectric	-0.02987432Eh
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	-1488.52004685	Eh
Nuclear Repulsion	1586.63460730	Eh
Electronic Energy	-3075.15465415	Eh
One Electron Energy	-5199.10303352	Eh
Two Electron Energy	2123.94837937	Eh
Potential Energy	-2972.25690431	Eh
Kinetic Energy	1483.73685745	Eh
Virial Ratio	2.00322375
Dispersion correction	-0.015904412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.78983	-10.90395	-1.11412
y	1.07059	-1.96467	-0.89408
z	-4.54091	4.18274	-0.35817
μ [Debye]			3.74337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52004685	Eh
Final Single Point Energy	-1488.53595126
CPCM Dielectric	-0.02987432	Eh
Nuclear Repulsion	1586.6346073	Eh
Dispersion correction	-0.015904412	Eh

Report data

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