Ethoprophos_CONF595_gas

Title:	Ethoprophos_CONF595_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384008
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF595_gas
S	1.913401	-0.761278	0.718285
S	-0.822487	1.137714	1.228545
P	-0.017598	-0.356006	0.014752
O	-0.815249	-1.631594	0.571551
O	-0.072168	-0.077384	-1.440294
C	2.958233	-0.112092	-0.637985
C	-1.682845	2.174424	-0.014162
C	3.490194	1.290269	-0.400476
C	-3.164158	1.867301	-0.157432
C	2.417671	2.365594	-0.379302
C	-3.469133	0.475936	-0.687260
C	-0.586488	-2.941955	0.035505
C	-1.439197	-3.203611	-1.185341
H	2.388902	-0.175200	-1.564736
H	3.778875	-0.827129	-0.708037
H	-1.158207	2.075829	-0.963998
H	-1.533445	3.195530	0.338038
H	4.061793	1.312613	0.530060
H	4.204540	1.499280	-1.202856
H	-3.662191	2.018580	0.802874
H	-3.578434	2.618062	-0.837637
H	1.813257	2.339316	-1.286962
H	2.865508	3.356364	-0.303523
H	1.746724	2.242747	0.471088
H	-4.538575	0.358307	-0.861335
H	-3.167273	-0.293560	0.022565
H	-2.951236	0.284304	-1.627069
H	-0.838172	-3.629608	0.842900
H	0.475448	-3.078765	-0.188664
H	-1.167433	-2.546059	-2.008987
H	-1.300587	-4.234719	-1.512050
H	-2.496675	-3.061884	-0.964371

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	2.094746
S1	C6	1.831006
S2	C7	1.832840
S2	P3	2.086226
P3	O4	1.604181
P3	O5	1.482487
O4	C12	1.434128
C6	H15	1.090705
C6	H14	1.089490
C6	C8	1.518555
C7	H17	1.090423
C7	C9	1.519585
C7	H16	1.089566
C8	C10	1.518907
C8	H19	1.094436
C8	H18	1.092301
C9	C11	1.519745
C9	H21	1.094507
C9	H20	1.092296
C10	H23	1.089920
C10	H24	1.090149
C10	H22	1.090804
C11	H26	1.089539
C11	H25	1.089883
C11	H27	1.090037
C12	H29	1.093927
C12	H28	1.089999
C12	C13	1.511966
C13	H32	1.089575
C13	H31	1.090475
C13	H30	1.088404

Total SCF energy

	Value	Units
Total Energy	-1604.67008160	Eh
Nuclear Repulsion	1313.29600104	Eh
Electronic Energy	-2917.96608264	Eh
One Electron Energy	-4820.38042973	Eh
Two Electron Energy	1902.41434709	Eh
Potential Energy	-3205.02058010	Eh
Kinetic Energy	1600.35049851	Eh
Virial Ratio	2.00269915
Dispersion correction	-0.015247039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.59280	4.71586	0.12307
y	3.50894	-3.63030	-0.12136
z	-10.19394	9.99788	-0.19606
μ [Debye]			0.66435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.6700816	Eh
Final Single Point Energy	-1604.68532863
Nuclear Repulsion	1313.29600104	Eh
Dispersion correction	-0.015247039	Eh

Report data

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