Propetamphos_CONF145_water

Title:	Propetamphos_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394664
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_CONF145_water
S	-1.850179	0.983657	1.705321
P	-2.081972	0.004915	0.067252
O	-0.932666	-1.131412	-0.231999
O	3.223953	-0.472986	-0.075150
O	-3.352841	-0.968801	0.002836
O	2.815116	1.673904	-0.551596
N	-2.135532	0.896841	-1.307822
C	4.652689	-0.252140	-0.008182
C	-2.690031	2.248235	-1.351542
C	0.420836	-0.987251	-0.244091
C	5.298144	-1.592642	-0.281206
C	5.025070	0.302430	1.352119
C	-4.203419	2.300587	-1.272836
C	0.994112	0.223375	-0.354994
C	2.418607	0.542159	-0.341666
C	1.081400	-2.320786	-0.127040
C	-3.638873	-1.903322	1.048310
H	4.939203	0.453089	-0.791199
H	-2.342764	2.699459	-2.280234
H	-2.244245	2.824086	-0.541216
H	-2.249512	0.368899	-2.166061
H	5.022608	-1.977340	-1.263503
H	5.022612	-2.332059	0.472324
H	6.382149	-1.483085	-0.260753
H	4.738476	-0.386580	2.148050
H	4.560200	1.268567	1.546710
H	6.105125	0.442438	1.403393
H	-4.661519	1.708109	-2.065664
H	-4.566065	1.926259	-0.314620
H	-4.551065	3.328450	-1.380718
H	0.375305	1.101855	-0.472747
H	1.881245	-2.444462	-0.852495
H	0.353004	-3.113963	-0.281997
H	1.511346	-2.453710	0.866751
H	-4.666579	-2.228941	0.908321
H	-2.977551	-2.767954	0.990095
H	-3.544071	-1.440241	2.030968

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	1.922221
P2	N7	1.639887
P2	O3	1.643683
P2	O5	1.602305
O3	C10	1.361211
O4	C8	1.447254
O4	C15	1.322926
O5	C17	1.431139
O6	C15	1.217430
N7	C9	1.461385
N7	H21	1.014046
C8	C12	1.515465
C8	H18	1.092041
C8	C11	1.512647
C9	C13	1.516337
C9	H19	1.089342
C9	H20	1.089476
C10	C16	1.492770
C10	C14	1.344083
C11	H24	1.089719
C11	H22	1.090330
C11	H23	1.091083
C12	H25	1.091044
C12	H27	1.090298
C12	H26	1.089674
C13	H29	1.090785
C13	H30	1.090412
C13	H28	1.090625
C14	H31	1.080979
C14	C15	1.459790
C16	H34	1.090937
C16	H32	1.086891
C16	H33	1.087981
C17	H37	1.090435
C17	H35	1.087108
C17	H36	1.090103

Solvation input


CPCM Dielectric	-0.03362679Eh
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	-1488.51897299	Eh
Nuclear Repulsion	1606.28690653	Eh
Electronic Energy	-3094.80587953	Eh
One Electron Energy	-5238.24450594	Eh
Two Electron Energy	2143.43862641	Eh
Potential Energy	-2972.26418080	Eh
Kinetic Energy	1483.74520781	Eh
Virial Ratio	2.00321738
Dispersion correction	-0.016933575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.71467	-11.28279	-0.56812
y	-4.78091	2.46684	-2.31407
z	-2.50972	1.34383	-1.16588
μ [Debye]			6.74270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51897299	Eh
Final Single Point Energy	-1488.53590657
CPCM Dielectric	-0.03362679	Eh
Nuclear Repulsion	1606.28690653	Eh
Dispersion correction	-0.016933575	Eh

Report data

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