Parathion-methyl_CONF16_water

Title:	Parathion-methyl_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381727
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H10NO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

26
Parathion-methyl_CONF16_water
S	-3.855399	-0.164233	1.180916
P	-2.222537	-0.156475	0.189389
O	-0.941686	-0.073461	1.178279
O	-1.839248	-1.439226	-0.669586
O	-2.024097	1.008480	-0.881105
O	4.958544	-0.889713	-0.633545
O	4.831752	1.235523	-0.747745
N	4.348849	0.149199	-0.523646
C	0.353655	-0.019085	0.715210
C	1.079856	-1.195709	0.605423
C	0.921084	1.211496	0.420534
C	2.962889	0.089588	-0.098998
C	2.398524	-1.143368	0.196114
C	2.240022	1.268516	0.011678
C	-2.751641	-1.972020	-1.640254
C	-2.488957	2.341493	-0.635091
H	0.624961	-2.145696	0.850012
H	0.346388	2.122107	0.523598
H	2.965657	-2.058874	0.114631
H	2.685121	2.226499	-0.213126
H	-2.845136	-1.302030	-2.493955
H	-3.734235	-2.143542	-1.200398
H	-2.336979	-2.920370	-1.969372
H	-2.262537	2.915755	-1.529354
H	-1.978860	2.787512	0.218924
H	-3.564739	2.349333	-0.462786

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	1.910347
P2	O3	1.620301
P2	O5	1.594508
P2	O4	1.590660
O3	C9	1.376698
O4	C15	1.434757
O5	C16	1.433018
O6	N8	1.209605
O7	N8	1.209758
N8	C12	1.450781
C9	C10	1.387035
C9	C11	1.386773
C10	H17	1.081309
C10	C13	1.381723
C11	H18	1.081716
C11	C14	1.382032
C12	C14	1.387320
C12	C13	1.387725
C13	H19	1.080014
C14	H20	1.079991
C15	H22	1.090130
C15	H23	1.086108
C15	H21	1.089235
C16	H26	1.089522
C16	H24	1.086623
C16	H25	1.090171

Solvation input


CPCM Dielectric	-0.02941366Eh
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	-1481.39358416	Eh
Nuclear Repulsion	1399.96557057	Eh
Electronic Energy	-2881.35915473	Eh
One Electron Energy	-4818.07696048	Eh
Two Electron Energy	1936.71780575	Eh
Potential Energy	-2958.40743328	Eh
Kinetic Energy	1477.01384912	Eh
Virial Ratio	2.00296526
Dispersion correction	-0.011246640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.10836	5.61406	-1.49430
y	1.91680	-1.46187	0.45492
z	-5.91622	4.98061	-0.93562
μ [Debye]			4.62808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1481.39358416	Eh
Final Single Point Energy	-1481.4048308
CPCM Dielectric	-0.02941366	Eh
Nuclear Repulsion	1399.96557057	Eh
Dispersion correction	-0.011246640	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License