Ethoprophos_CONF35_water

Title:	Ethoprophos_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383849
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_CONF35_water
S	2.030797	-0.875738	-0.136219
S	-0.537050	0.999379	0.707953
P	0.143618	-0.293052	-0.777578
O	-0.696665	-1.649206	-0.679808
O	0.066422	0.279186	-2.147112
C	3.071133	0.474602	-0.820138
C	-1.871713	1.872592	-0.200612
C	2.938816	1.821371	-0.135099
C	-3.132382	1.059128	-0.424705
C	3.221880	1.791785	1.355768
C	-3.861266	0.696263	0.856757
C	-0.791842	-2.433850	0.528515
C	-2.202097	-2.940421	0.678353
H	2.873877	0.544627	-1.888540
H	4.082844	0.082416	-0.703291
H	-1.453363	2.239085	-1.136406
H	-2.078711	2.745156	0.421867
H	3.650902	2.486389	-0.631457
H	1.949791	2.241880	-0.324309
H	-3.787190	1.664811	-1.057137
H	-2.904535	0.161603	-1.003815
H	4.209848	1.376977	1.563823
H	2.488906	1.189882	1.893788
H	3.190297	2.797506	1.774914
H	-4.763323	0.123345	0.642034
H	-4.160598	1.592305	1.403219
H	-3.240464	0.094845	1.521983
H	-0.513709	-1.836007	1.400113
H	-0.081827	-3.257712	0.445449
H	-2.907385	-2.119976	0.811074
H	-2.510178	-3.533618	-0.182473
H	-2.257820	-3.577597	1.560840

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	2.076610
S1	C6	1.836699
S2	P3	2.083384
S2	C7	1.835570
P3	O5	1.486284
P3	O4	1.598370
O4	C12	1.443873
C6	H14	1.088713
C6	H15	1.091340
C6	C8	1.516764
C7	H17	1.091648
C7	C9	1.516980
C7	H16	1.088597
C8	C10	1.517790
C8	H18	1.093475
C8	H19	1.091237
C9	H21	1.092169
C9	H20	1.093433
C9	C11	1.518252
C10	H24	1.090025
C10	H22	1.091528
C10	H23	1.090414
C11	H26	1.091381
C11	H27	1.090699
C11	H25	1.089976
C12	C13	1.505950
C12	H29	1.090766
C12	H28	1.092912
C13	H30	1.090035
C13	H32	1.089900
C13	H31	1.089871

Solvation input


CPCM Dielectric	-0.02637965Eh
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	-1604.68046337	Eh
Nuclear Repulsion	1309.00486101	Eh
Electronic Energy	-2913.68532438	Eh
One Electron Energy	-4812.11191892	Eh
Two Electron Energy	1898.42659454	Eh
Potential Energy	-3205.00878120	Eh
Kinetic Energy	1600.32831782	Eh
Virial Ratio	2.00271953
Dispersion correction	-0.014893799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05444	7.91765	-0.13679
y	4.51501	-4.36131	0.15370
z	8.30330	-6.61357	1.68972
μ [Debye]			4.32666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68046337	Eh
Final Single Point Energy	-1604.69535717
CPCM Dielectric	-0.02637965	Eh
Nuclear Repulsion	1309.00486101	Eh
Dispersion correction	-0.014893799	Eh

Report data

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