Ethoprophos_CONF847_water

Title:	Ethoprophos_CONF847_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383809
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_CONF847_water
S	2.072780	-0.843679	0.365973
S	-0.917611	0.358088	0.852308
P	0.280362	-0.492392	-0.617453
O	-0.241591	-1.970622	-0.915171
O	0.334705	0.303120	-1.871540
C	2.683045	0.870672	0.595518
C	-2.279484	1.000153	-0.197997
C	3.494477	1.378594	-0.581305
C	-3.396198	1.515670	0.693879
C	4.051299	2.765226	-0.293516
C	-4.522294	2.097566	-0.147602
C	-0.608888	-2.921309	0.107615
C	-2.106675	-3.070694	0.181782
H	3.292444	0.821265	1.498822
H	1.837150	1.522487	0.819473
H	-2.641953	0.195475	-0.838003
H	-1.882903	1.796948	-0.825339
H	4.312569	0.685283	-0.785596
H	2.870518	1.404864	-1.475801
H	-3.777342	0.702883	1.315615
H	-3.009043	2.280746	1.370758
H	4.644011	3.128190	-1.133194
H	4.695229	2.759846	0.587391
H	3.252134	3.486616	-0.116573
H	-4.170459	2.931721	-0.756290
H	-5.329143	2.466953	0.485240
H	-4.943684	1.348793	-0.819783
H	-0.198262	-2.627224	1.076749
H	-0.133982	-3.859665	-0.175907
H	-2.348962	-3.857045	0.897089
H	-2.588190	-2.152312	0.519008
H	-2.528380	-3.354933	-0.782225

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	1.834152
S1	P3	2.074438
S2	C7	1.835779
S2	P3	2.078137
P3	O4	1.595693
P3	O5	1.486111
O4	C12	1.443885
C6	H15	1.091126
C6	C8	1.517010
C6	H14	1.090764
C7	H17	1.088906
C7	C9	1.519293
C7	H16	1.090183
C8	C10	1.521717
C8	H19	1.090934
C8	H18	1.091645
C9	C11	1.521442
C9	H21	1.092426
C9	H20	1.091993
C10	H24	1.091044
C10	H23	1.091179
C10	H22	1.090004
C11	H26	1.089927
C11	H25	1.090919
C11	H27	1.090898
C12	C13	1.507044
C12	H29	1.089235
C12	H28	1.092850
C13	H31	1.090414
C13	H32	1.089925
C13	H30	1.090282

Solvation input


CPCM Dielectric	-0.02787016Eh
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	-1604.68148507	Eh
Nuclear Repulsion	1266.25179348	Eh
Electronic Energy	-2870.93327855	Eh
One Electron Energy	-4726.48277165	Eh
Two Electron Energy	1855.54949310	Eh
Potential Energy	-3205.00351961	Eh
Kinetic Energy	1600.32203453	Eh
Virial Ratio	2.00272411
Dispersion correction	-0.012673529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.83175	8.07811	-0.75364
y	9.79555	-9.96427	-0.16872
z	2.64210	-0.75981	1.88229
μ [Debye]			5.17145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68148507	Eh
Final Single Point Energy	-1604.6941586
CPCM Dielectric	-0.02787016	Eh
Nuclear Repulsion	1266.25179348	Eh
Dispersion correction	-0.012673529	Eh

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