Ethoprophos_CONF321_water

Title:	Ethoprophos_CONF321_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383852
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_CONF321_water
S	2.086146	-0.688661	-0.066010
S	-0.791886	0.263400	1.096595
P	0.090157	-0.496601	-0.621452
O	-0.420009	-1.999287	-0.804644
O	-0.158522	0.285804	-1.860177
C	2.784881	0.846997	-0.790351
C	-2.513320	0.543456	0.504295
C	2.338330	2.138471	-0.132194
C	-2.869355	2.019627	0.482080
C	2.678052	2.235607	1.343853
C	-2.045812	2.854194	-0.483031
C	-0.391150	-2.976150	0.257335
C	-1.794203	-3.326331	0.678891
H	2.573862	0.842785	-1.858094
H	3.861060	0.706852	-0.672567
H	-3.159578	-0.003336	1.189798
H	-2.635544	0.093063	-0.481391
H	2.834005	2.946063	-0.677917
H	1.267482	2.288191	-0.285115
H	-3.926761	2.081843	0.210606
H	-2.790566	2.427774	1.492268
H	2.392636	3.209634	1.741144
H	3.748755	2.109197	1.512145
H	2.157031	1.477607	1.929545
H	-2.377438	3.892342	-0.468400
H	-2.139532	2.491334	-1.507386
H	-0.987247	2.847575	-0.219572
H	0.182986	-2.610437	1.112652
H	0.133415	-3.844190	-0.139774
H	-2.306645	-2.469419	1.116687
H	-2.383947	-3.694753	-0.160298
H	-1.754272	-4.113660	1.431946

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	C6	1.836068
S1	P3	2.080715
S2	C7	1.841897
S2	P3	2.075400
P3	O5	1.486082
P3	O4	1.597465
O4	C12	1.443223
C6	C8	1.516734
C6	H14	1.088403
C6	H15	1.091639
C7	C9	1.518662
C7	H17	1.090582
C7	H16	1.089287
C8	C10	1.517749
C8	H18	1.093486
C8	H19	1.092024
C9	H21	1.092370
C9	H20	1.093470
C9	C11	1.518606
C10	H22	1.089968
C10	H23	1.091195
C10	H24	1.090441
C11	H27	1.090878
C11	H26	1.090758
C11	H25	1.089927
C12	H28	1.093136
C12	H29	1.089200
C12	C13	1.506285
C13	H31	1.089849
C13	H30	1.090211
C13	H32	1.090217

Solvation input


CPCM Dielectric	-0.02742322Eh
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	-1604.67922793	Eh
Nuclear Repulsion	1314.32741560	Eh
Electronic Energy	-2919.00664352	Eh
One Electron Energy	-4822.95628289	Eh
Two Electron Energy	1903.94963936	Eh
Potential Energy	-3205.01027507	Eh
Kinetic Energy	1600.33104714	Eh
Virial Ratio	2.00271705
Dispersion correction	-0.015122007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.66011	5.40362	-0.25650
y	10.00167	-10.32892	-0.32725
z	5.50926	-3.87794	1.63132
μ [Debye]			4.27905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67922793	Eh
Final Single Point Energy	-1604.69434994
CPCM Dielectric	-0.02742322	Eh
Nuclear Repulsion	1314.3274156	Eh
Dispersion correction	-0.015122007	Eh

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