Ethoprophos_CONF1033_water

Title:	Ethoprophos_CONF1033_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383880
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF1033_water
S	1.375200	0.709671	0.813200
S	-1.708525	-0.228063	1.145676
P	-0.049390	-0.507866	-0.067028
O	0.414062	-1.990164	0.315897
O	-0.247864	-0.264029	-1.522598
C	2.695093	0.616056	-0.459074
C	-2.282302	1.404684	0.535591
C	3.813432	1.573293	-0.081566
C	-3.214117	1.309637	-0.657240
C	4.945860	1.500173	-1.094359
C	-3.684431	2.690805	-1.087731
C	0.079866	-3.120536	-0.525475
C	-1.380390	-3.492936	-0.457055
H	2.270064	0.882846	-1.425750
H	3.060745	-0.409545	-0.507544
H	-1.412282	2.028861	0.324331
H	-2.789317	1.851771	1.391840
H	3.422704	2.592020	-0.034338
H	4.192711	1.331099	0.913648
H	-2.705188	0.816635	-1.486062
H	-4.073064	0.687198	-0.398783
H	5.382273	0.501216	-1.129829
H	5.741165	2.200001	-0.837931
H	4.597034	1.747591	-2.098039
H	-4.219630	3.198381	-0.283682
H	-4.358784	2.622948	-1.941529
H	-2.845232	3.324227	-1.379574
H	0.703291	-3.930654	-0.152306
H	0.385171	-2.912349	-1.551676
H	-1.533554	-4.408502	-1.029206
H	-1.700010	-3.682171	0.567478
H	-2.023257	-2.725491	-0.888232

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	P3	2.070424
S1	C6	1.835637
S2	P3	2.074047
S2	C7	1.835017
P3	O4	1.599571
P3	O5	1.489138
O4	C12	1.448218
C6	H15	1.089912
C6	C8	1.519703
C6	H14	1.089169
C7	C9	1.516627
C7	H16	1.091404
C7	H17	1.090923
C8	H19	1.092228
C8	H18	1.092110
C8	C10	1.521016
C9	C11	1.521231
C9	H20	1.090415
C9	H21	1.091797
C10	H23	1.089965
C10	H24	1.090994
C10	H22	1.090701
C11	H25	1.091131
C11	H27	1.091169
C11	H26	1.090104
C12	H29	1.090707
C12	H28	1.088212
C12	C13	1.508546
C13	H31	1.089787
C13	H30	1.090448
C13	H32	1.090029

Solvation input


CPCM Dielectric	-0.02340622Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.68121466	Eh
Nuclear Repulsion	1261.63882901	Eh
Electronic Energy	-2866.32004368	Eh
One Electron Energy	-4717.65994771	Eh
Two Electron Energy	1851.33990403	Eh
Potential Energy	-3205.00842687	Eh
Kinetic Energy	1600.32721220	Eh
Virial Ratio	2.00272070
Dispersion correction	-0.012405480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.72573	-1.40531	0.32042
y	5.82443	-5.90793	-0.08350
z	-10.06613	10.19642	0.13029
μ [Debye]			0.90444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68121466	Eh
Final Single Point Energy	-1604.69362014
CPCM Dielectric	-0.02340622	Eh
Nuclear Repulsion	1261.63882901	Eh
Dispersion correction	-0.012405480	Eh

Report data

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