Ethoprophos_CONF1033_gas

Title:	Ethoprophos_CONF1033_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384047
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_CONF1033_gas
S	1.416481	0.633809	0.870652
S	-1.679181	-0.235489	1.191726
P	-0.034596	-0.534210	-0.045462
O	0.385564	-2.037478	0.326714
O	-0.222797	-0.264980	-1.488636
C	2.700632	0.599490	-0.433814
C	-2.239075	1.387986	0.556258
C	3.791329	1.600794	-0.085691
C	-3.133239	1.281001	-0.665960
C	4.912922	1.573023	-1.114525
C	-3.619977	2.651621	-1.116242
C	0.016576	-3.125507	-0.535387
C	-1.453866	-3.471203	-0.453049
H	2.235231	0.842229	-1.388607
H	3.110241	-0.409273	-0.496797
H	-1.363010	2.010240	0.363017
H	-2.769923	1.843481	1.394230
H	3.359480	2.602472	-0.030138
H	4.194399	1.379239	0.905330
H	-2.582551	0.795598	-1.471684
H	-3.985873	0.639212	-0.433380
H	5.388422	0.592312	-1.157379
H	5.684930	2.302354	-0.870657
H	4.542394	1.805274	-2.113762
H	-4.188068	3.155377	-0.332297
H	-4.268156	2.567417	-1.988136
H	-2.786694	3.300292	-1.389925
H	0.627959	-3.963004	-0.200652
H	0.298772	-2.893713	-1.564228
H	-1.646090	-4.368677	-1.042167
H	-1.760814	-3.669448	0.573290
H	-2.080196	-2.673620	-0.851028

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	2.075851
S1	C6	1.830807
S2	P3	2.079550
S2	C7	1.831112
P3	O4	1.604638
P3	O5	1.480086
O4	C12	1.436376
C6	H15	1.090573
C6	C8	1.520993
C6	H14	1.089564
C7	C9	1.518154
C7	H16	1.091802
C7	H17	1.091546
C8	H19	1.092554
C8	H18	1.092217
C8	C10	1.522249
C9	C11	1.522586
C9	H20	1.089984
C9	H21	1.092232
C10	H23	1.089675
C10	H24	1.090736
C10	H22	1.090748
C11	H25	1.091360
C11	H27	1.090888
C11	H26	1.089691
C12	H29	1.091731
C12	H28	1.089604
C12	C13	1.512774
C13	H31	1.089445
C13	H30	1.090628
C13	H32	1.089410

Total SCF energy

	Value	Units
Total Energy	-1604.67200075	Eh
Nuclear Repulsion	1264.02361583	Eh
Electronic Energy	-2868.69561658	Eh
One Electron Energy	-4721.71270756	Eh
Two Electron Energy	1853.01709098	Eh
Potential Energy	-3205.02500098	Eh
Kinetic Energy	1600.35300024	Eh
Virial Ratio	2.00269878
Dispersion correction	-0.012457733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.44918	-1.23737	0.21181
y	6.25623	-6.31587	-0.05964
z	-10.52602	10.43960	-0.08642
μ [Debye]			0.60089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67200075	Eh
Final Single Point Energy	-1604.68445848
Nuclear Repulsion	1264.02361583	Eh
Dispersion correction	-0.012457733	Eh

Report data

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