Ethoprophos_CONF361_water

Title:	Ethoprophos_CONF361_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383846
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_CONF361_water
S	1.932357	-0.740977	0.675249
S	-0.590167	1.384322	0.608192
P	0.105396	-0.371634	-0.240526
O	-0.831024	-1.485666	0.428193
O	0.147224	-0.357985	-1.729832
C	3.082668	0.067039	-0.504534
C	-1.860668	1.880572	-0.620117
C	3.021740	1.583263	-0.529864
C	-3.093923	0.997291	-0.662696
C	3.325264	2.237546	0.805736
C	-3.823589	0.883689	0.663940
C	-0.762193	-2.860174	-0.024828
C	-1.803859	-3.141496	-1.078085
H	2.905646	-0.359561	-1.490189
H	4.065374	-0.274629	-0.175100
H	-1.380937	1.953040	-1.594910
H	-2.123178	2.894593	-0.312585
H	3.753704	1.908252	-1.274225
H	2.049028	1.912929	-0.900824
H	-3.758989	1.436396	-1.411402
H	-2.834994	0.005709	-1.040206
H	2.582130	1.977447	1.560332
H	3.330811	3.323614	0.713251
H	4.302993	1.931898	1.182389
H	-3.220367	0.372229	1.414450
H	-4.749744	0.320753	0.547837
H	-4.081566	1.868141	1.058528
H	-0.931382	-3.464257	0.864942
H	0.241119	-3.090884	-0.391149
H	-1.766203	-4.199604	-1.339608
H	-2.808204	-2.924288	-0.713995
H	-1.627562	-2.567068	-1.986876

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	2.076739
S1	C6	1.835209
S2	P3	2.070631
S2	C7	1.835533
P3	O5	1.489956
P3	O4	1.601604
O4	C12	1.448875
C6	H14	1.088504
C6	H15	1.091318
C6	C8	1.517659
C7	H17	1.091662
C7	C9	1.517536
C7	H16	1.088859
C8	H18	1.093372
C8	H19	1.091998
C8	C10	1.517907
C9	H20	1.093475
C9	C11	1.518315
C9	H21	1.092151
C10	H23	1.090013
C10	H24	1.091440
C10	H22	1.090557
C11	H25	1.090290
C11	H27	1.091512
C11	H26	1.090018
C12	H29	1.092727
C12	H28	1.088684
C12	C13	1.507833
C13	H31	1.090160
C13	H30	1.090598
C13	H32	1.089472

Solvation input


CPCM Dielectric	-0.02290391Eh
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	-1604.68156435	Eh
Nuclear Repulsion	1306.98929939	Eh
Electronic Energy	-2911.67086374	Eh
One Electron Energy	-4808.53980180	Eh
Two Electron Energy	1896.86893806	Eh
Potential Energy	-3205.00772500	Eh
Kinetic Energy	1600.32616065	Eh
Virial Ratio	2.00272157
Dispersion correction	-0.014691596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25784	6.17671	-0.08113
y	2.95243	-3.02214	-0.06971
z	-3.69570	3.79339	0.09769
μ [Debye]			0.36821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68156435	Eh
Final Single Point Energy	-1604.69625595
CPCM Dielectric	-0.02290391	Eh
Nuclear Repulsion	1306.98929939	Eh
Dispersion correction	-0.014691596	Eh

Report data

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