Ethoprophos_CONF522_gas

Title:	Ethoprophos_CONF522_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384019
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_CONF522_gas
S	1.381670	-0.151777	1.236803
S	-1.180519	0.415388	-1.002483
P	0.309388	-0.911367	-0.379409
O	-0.460743	-2.070984	0.419760
O	1.115808	-1.267758	-1.564119
C	2.768056	0.598623	0.302335
C	-2.168436	0.703114	0.514367
C	2.435319	1.892963	-0.419017
C	-1.752325	1.929161	1.310081
C	2.044336	3.032739	0.505308
C	-1.873824	3.232396	0.538396
C	-1.341007	-2.963971	-0.281207
C	-0.596291	-4.164013	-0.820488
H	3.144324	-0.154916	-0.387218
H	3.533820	0.762692	1.063173
H	-2.138183	-0.195626	1.130061
H	-3.194973	0.806810	0.157402
H	3.323558	2.174730	-0.991805
H	1.650372	1.713486	-1.155840
H	-2.387771	1.968662	2.199981
H	-0.732227	1.792665	1.671194
H	2.837180	3.253152	1.222314
H	1.143513	2.797482	1.071241
H	1.848018	3.943591	-0.059577
H	-1.588362	4.080658	1.159967
H	-2.897785	3.401772	0.200442
H	-1.228314	3.237218	-0.340321
H	-1.861340	-2.432091	-1.083879
H	-2.091581	-3.265099	0.450223
H	0.138153	-3.870026	-1.568433
H	-0.084050	-4.700730	-0.022518
H	-1.302564	-4.851002	-1.288105

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	2.083004
S1	C6	1.832593
S2	C7	1.832921
S2	P3	2.090053
P3	O4	1.605143
P3	O5	1.476775
O4	C12	1.436539
C6	H15	1.091873
C6	H14	1.088523
C6	C8	1.518677
C7	H17	1.091767
C7	H16	1.089829
C7	C9	1.519704
C8	H18	1.093822
C8	H19	1.091449
C8	C10	1.518662
C9	H21	1.090703
C9	H20	1.094200
C9	C11	1.519435
C10	H24	1.089627
C10	H22	1.091458
C10	H23	1.089545
C11	H25	1.089673
C11	H27	1.090344
C11	H26	1.091511
C12	H29	1.090426
C12	H28	1.094498
C12	C13	1.511796
C13	H32	1.090615
C13	H30	1.088696
C13	H31	1.089593

Total SCF energy

	Value	Units
Total Energy	-1604.67045862	Eh
Nuclear Repulsion	1313.43698797	Eh
Electronic Energy	-2918.10744659	Eh
One Electron Energy	-4820.34436503	Eh
Two Electron Energy	1902.23691844	Eh
Potential Energy	-3205.02302544	Eh
Kinetic Energy	1600.35256682	Eh
Virial Ratio	2.00269809
Dispersion correction	-0.015474402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.35497	2.62508	-0.72989
y	11.37375	-11.06375	0.31000
z	3.48121	-2.72482	0.75639
μ [Debye]			2.78550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67045862	Eh
Final Single Point Energy	-1604.68593302
Nuclear Repulsion	1313.43698797	Eh
Dispersion correction	-0.015474402	Eh

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