Propetamphos_CONF8_water

Title:	Propetamphos_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394484
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_CONF8_water
S	-2.837044	-0.552671	1.728033
P	-2.264986	0.002877	-0.023544
O	-0.683583	-0.240221	-0.375434
O	3.814533	-0.742620	-0.468836
O	-2.875020	-0.837469	-1.246489
O	3.248793	0.647385	1.191074
N	-2.519594	1.580945	-0.394564
C	5.226541	-0.591958	-0.191665
C	-3.696467	2.311246	0.077071
C	0.440352	0.172220	0.278882
C	5.753253	0.670064	-0.845555
C	5.899778	-1.838220	-0.723438
C	-4.988488	1.926122	-0.616655
C	1.576638	-0.353500	-0.210314
C	2.928651	-0.073576	0.266834
C	0.277850	1.126177	1.403229
C	-2.845733	-2.268585	-1.255280
H	5.371878	-0.540274	0.889461
H	-3.487100	3.369811	-0.072782
H	-3.779654	2.159453	1.152701
H	-2.213863	1.857081	-1.322408
H	5.270446	1.568204	-0.461563
H	5.616278	0.638584	-1.927481
H	6.821382	0.762211	-0.646895
H	5.774304	-1.934918	-1.802898
H	5.513444	-2.738504	-0.245053
H	6.968301	-1.786954	-0.515303
H	-5.258410	0.888192	-0.416002
H	-5.806289	2.554495	-0.261870
H	-4.912244	2.055619	-1.696892
H	1.495698	-1.042270	-1.042167
H	-0.271835	0.657356	2.220975
H	-0.294381	1.998441	1.087366
H	1.235429	1.459546	1.781553
H	-3.237751	-2.677725	-0.323413
H	-3.477838	-2.591957	-2.078545
H	-1.832959	-2.639386	-1.415536

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	1.924553
P2	N7	1.640969
P2	O3	1.638218
P2	O5	1.604343
O3	C10	1.364356
O4	C15	1.331772
O4	C8	1.446820
O5	C17	1.431443
O6	C15	1.215111
N7	H21	1.015193
N7	C9	1.463150
C8	H18	1.092075
C8	C12	1.513010
C8	C11	1.515816
C9	H19	1.089427
C9	H20	1.089468
C9	C13	1.516211
C10	C16	1.483441
C10	C14	1.344188
C11	H24	1.090347
C11	H22	1.089591
C11	H23	1.091017
C12	H27	1.089812
C12	H25	1.091022
C12	H26	1.090237
C13	H30	1.090640
C13	H29	1.090653
C13	H28	1.091063
C14	C15	1.460810
C14	H31	1.083021
C16	H32	1.091172
C16	H34	1.082230
C16	H33	1.089983
C17	H37	1.090361
C17	H36	1.087148
C17	H35	1.090619

Solvation input


CPCM Dielectric	-0.02860523Eh
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	-1488.51949639	Eh
Nuclear Repulsion	1568.47528318	Eh
Electronic Energy	-3056.99477957	Eh
One Electron Energy	-5162.42123874	Eh
Two Electron Energy	2105.42645917	Eh
Potential Energy	-2972.25998500	Eh
Kinetic Energy	1483.74048861	Eh
Virial Ratio	2.00322092
Dispersion correction	-0.015900478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.29200	-11.61110	-0.31910
y	3.59713	-3.17644	0.42068
z	-7.07004	5.01645	-2.05359
μ [Debye]			5.38959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51949639	Eh
Final Single Point Energy	-1488.53539687
CPCM Dielectric	-0.02860523	Eh
Nuclear Repulsion	1568.47528318	Eh
Dispersion correction	-0.015900478	Eh

Report data

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