Ethoprophos_CONF850_water

Title:	Ethoprophos_CONF850_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383808
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_CONF850_water
S	0.942445	-0.447471	0.839918
S	-1.432928	0.703115	-1.260100
P	-0.172678	-0.888248	-0.855544
O	-1.147929	-2.030673	-0.310307
O	0.633227	-1.200985	-2.066508
C	2.014510	0.865029	0.140939
C	-2.361656	0.909598	0.312321
C	2.650656	1.658867	1.269458
C	-2.409880	2.368641	0.732055
C	3.593096	2.718057	0.718422
C	-1.068294	2.926600	1.173352
C	-0.860605	-3.438992	-0.493998
C	0.183425	-3.947833	0.467431
H	1.406411	1.519482	-0.485431
H	2.771439	0.394473	-0.484762
H	-1.888856	0.308340	1.089114
H	-3.360575	0.512687	0.143301
H	1.869213	2.130297	1.867871
H	3.199647	0.989927	1.935407
H	-2.830592	2.976208	-0.072508
H	-3.121570	2.430000	1.559251
H	3.069846	3.408154	0.055937
H	4.408691	2.268104	0.152248
H	4.033738	3.303797	1.525035
H	-1.169286	3.961305	1.500640
H	-0.336011	2.909305	0.365559
H	-0.659797	2.352985	2.006362
H	-0.565576	-3.618749	-1.528468
H	-1.814203	-3.936161	-0.328570
H	1.165832	-3.516564	0.276202
H	-0.091732	-3.747299	1.502529
H	0.269378	-5.028301	0.348218

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	1.833181
S1	P3	2.076626
S2	C7	1.837846
S2	P3	2.069863
P3	O4	1.597978
P3	O5	1.487858
O4	C12	1.449020
C6	H15	1.088975
C6	H14	1.091069
C6	C8	1.519347
C7	C9	1.518983
C7	H16	1.090164
C7	H17	1.088092
C8	H19	1.091952
C8	C10	1.521091
C8	H18	1.091328
C9	C11	1.518524
C9	H20	1.092455
C9	H21	1.092941
C10	H24	1.089900
C10	H22	1.090372
C10	H23	1.090049
C11	H25	1.089923
C11	H27	1.090784
C11	H26	1.090444
C12	H29	1.088068
C12	H28	1.090634
C12	C13	1.507735
C13	H31	1.089657
C13	H30	1.089810
C13	H32	1.090418

Solvation input


CPCM Dielectric	-0.02630270Eh
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	-1604.67990857	Eh
Nuclear Repulsion	1292.78604438	Eh
Electronic Energy	-2897.46595295	Eh
One Electron Energy	-4779.50113563	Eh
Two Electron Energy	1882.03518267	Eh
Potential Energy	-3205.01283947	Eh
Kinetic Energy	1600.33293089	Eh
Virial Ratio	2.00271630
Dispersion correction	-0.014392560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.26253	-6.84926	-0.58673
y	10.63798	-10.18028	0.45770
z	12.48061	-10.47527	2.00534
μ [Debye]			5.43679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67990857	Eh
Final Single Point Energy	-1604.69430113
CPCM Dielectric	-0.0263027	Eh
Nuclear Repulsion	1292.78604438	Eh
Dispersion correction	-0.014392560	Eh

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