Parathion_CONF118_water

Title:	Parathion_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381639
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H14NO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Parathion_CONF118_water
S	-1.921475	0.302013	-2.338764
P	-2.019717	-0.374842	-0.549543
O	-0.752517	-1.292895	-0.082828
O	-2.113578	0.682320	0.633487
O	-3.198354	-1.405904	-0.328727
O	4.763476	1.137607	1.465760
O	5.101364	0.757465	-0.604729
N	4.401305	0.740381	0.381927
C	0.509429	-0.767514	0.021122
C	-2.219039	2.112473	0.453106
C	-3.847792	-1.695329	0.933260
C	0.941326	-0.284113	1.248667
C	1.343057	-0.762956	-1.088502
C	3.053407	0.217721	0.257610
C	2.225510	0.211638	1.371038
C	2.628429	-0.268287	-0.970620
C	-0.862826	2.763819	0.492515
C	-2.946055	-2.330283	1.961033
H	-2.734474	2.328257	-0.483004
H	-2.848978	2.456798	1.271240
H	-4.301597	-0.780894	1.315132
H	-4.650927	-2.377284	0.662389
H	0.284714	-0.302679	2.107632
H	0.997802	-1.155156	-2.034740
H	2.560895	0.586827	2.326702
H	3.278251	-0.269484	-1.833208
H	-0.988131	3.842843	0.395930
H	-0.349923	2.571182	1.434366
H	-0.228443	2.426071	-0.327235
H	-2.189918	-1.645436	2.343737
H	-3.564421	-2.635277	2.806271
H	-2.454315	-3.222275	1.574150

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	1.915488
P2	O3	1.632924
P2	O4	1.589327
P2	O5	1.581466
O3	C9	1.370890
O4	C10	1.445336
O5	C11	1.448498
O6	N8	1.209814
O7	N8	1.209903
N8	C14	1.451019
C9	C12	1.388192
C9	C13	1.387884
C10	H20	1.088451
C10	C17	1.505031
C10	H19	1.090201
C11	H21	1.089934
C11	H22	1.087869
C11	C18	1.507519
C12	C15	1.381981
C12	H23	1.081344
C13	C16	1.382308
C13	H24	1.080920
C14	C15	1.387506
C14	C16	1.387573
C15	H25	1.080066
C16	H26	1.079967
C17	H27	1.090561
C17	H28	1.089615
C17	H29	1.090186
C18	H32	1.089558
C18	H30	1.089597
C18	H31	1.090791

Solvation input


CPCM Dielectric	-0.02931266Eh
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	-1560.03669751	Eh
Nuclear Repulsion	1700.46034634	Eh
Electronic Energy	-3260.49704386	Eh
One Electron Energy	-5522.87585217	Eh
Two Electron Energy	2262.37880832	Eh
Potential Energy	-3115.28057365	Eh
Kinetic Energy	1555.24387614	Eh
Virial Ratio	2.00308172
Dispersion correction	-0.016509116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.80111	11.33395	-2.46716
y	2.09426	-2.27773	-0.18347
z	11.48369	-9.41175	2.07194
μ [Debye]			8.20237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.03669751	Eh
Final Single Point Energy	-1560.05320663
CPCM Dielectric	-0.02931266	Eh
Nuclear Repulsion	1700.46034634	Eh
Dispersion correction	-0.016509116	Eh

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