Propetamphos_CONF295_water

Title:	Propetamphos_CONF295_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394591
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_CONF295_water
S	-1.121144	1.575075	1.589977
P	-1.876003	0.538331	0.153967
O	-0.893383	0.205445	-1.108529
O	3.500336	0.177790	0.213941
O	-2.273826	-0.976638	0.503916
O	2.942139	-1.795780	-0.681818
N	-3.176495	1.235049	-0.549412
C	4.862781	-0.242322	0.454751
C	-3.873545	0.707771	-1.718802
C	0.241464	-0.574285	-1.028436
C	4.941545	-1.047026	1.737311
C	5.687091	1.024854	0.519134
C	-5.335212	1.104314	-1.692098
C	1.331525	-0.025713	-0.478709
C	2.641688	-0.670444	-0.343746
C	0.055562	-1.909026	-1.648045
C	-3.094043	-1.271402	1.636355
H	5.200135	-0.849900	-0.387836
H	-3.785771	-0.378501	-1.719810
H	-3.405107	1.064901	-2.639130
H	-3.269398	2.230503	-0.398800
H	5.976332	-1.338262	1.918775
H	4.347803	-1.959454	1.691257
H	4.605414	-0.457052	2.591393
H	5.375621	1.663686	1.347174
H	5.616752	1.596450	-0.406541
H	6.734946	0.768134	0.671748
H	-5.447919	2.188857	-1.648953
H	-5.835455	0.756333	-2.595463
H	-5.847631	0.674337	-0.831532
H	1.261436	0.986884	-0.104051
H	-0.673878	-2.488661	-1.079130
H	0.976499	-2.475662	-1.704397
H	-0.346591	-1.792708	-2.656130
H	-2.699032	-0.811071	2.542716
H	-4.118287	-0.934199	1.475844
H	-3.088885	-2.352062	1.755810

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	1.925299
P2	O5	1.604948
P2	O3	1.634090
P2	N7	1.634453
O3	C10	1.379229
O4	C8	1.445939
O4	C15	1.329583
O5	C17	1.429007
O6	C15	1.212825
N7	H21	1.011061
N7	C9	1.459923
C8	C12	1.513065
C8	H18	1.092205
C8	C11	1.516151
C9	H20	1.092694
C9	C13	1.514738
C9	H19	1.089813
C10	C16	1.483243
C10	C14	1.338418
C11	H24	1.091105
C11	H22	1.090198
C11	H23	1.089576
C12	H27	1.089585
C12	H25	1.091224
C12	H26	1.090204
C13	H30	1.089967
C13	H28	1.091237
C13	H29	1.089680
C14	H31	1.081958
C14	C15	1.466431
C16	H34	1.091555
C16	H33	1.082764
C16	H32	1.091661
C17	H37	1.087254
C17	H36	1.090204
C17	H35	1.090609

Solvation input


CPCM Dielectric	-0.02921210Eh
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	-1488.52233846	Eh
Nuclear Repulsion	1585.85866016	Eh
Electronic Energy	-3074.38099862	Eh
One Electron Energy	-5197.64496211	Eh
Two Electron Energy	2123.26396349	Eh
Potential Energy	-2972.26733082	Eh
Kinetic Energy	1483.74499236	Eh
Virial Ratio	2.00321979
Dispersion correction	-0.016018284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.89863	-4.69792	-1.79929
y	-4.69431	4.59716	-0.09715
z	-2.11250	1.34554	-0.76696
μ [Debye]			4.97771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52233846	Eh
Final Single Point Energy	-1488.53835674
CPCM Dielectric	-0.0292121	Eh
Nuclear Repulsion	1585.85866016	Eh
Dispersion correction	-0.016018284	Eh

Report data

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