Ethoprophos_CONF918_octanol

Title:	Ethoprophos_CONF918_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383884
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_CONF918_octanol
S	1.260701	0.218452	-1.254397
S	-1.257880	0.928673	0.909191
P	-0.405768	-0.546427	-0.275323
O	0.076849	-1.472846	0.931577
O	-1.261438	-1.160461	-1.322220
C	2.263471	0.973565	0.074459
C	-2.066317	1.920353	-0.407659
C	3.220766	0.009448	0.751564
C	-3.495101	1.489554	-0.684649
C	4.115350	0.734825	1.745962
C	-4.428052	1.682979	0.498583
C	0.627641	-2.786900	0.692919
C	-0.444291	-3.844045	0.777408
H	1.592593	1.455183	0.788566
H	2.813831	1.771966	-0.427301
H	-1.448882	1.883171	-1.306561
H	-2.030129	2.949527	-0.047267
H	2.660355	-0.771689	1.266818
H	3.833860	-0.487495	-0.003393
H	-3.850892	2.083872	-1.531470
H	-3.508002	0.448808	-1.012946
H	3.530949	1.226957	2.525478
H	4.722373	1.497515	1.254913
H	4.796014	0.038128	2.236513
H	-4.119896	1.088230	1.360223
H	-5.445582	1.383268	0.245616
H	-4.460460	2.728603	0.811359
H	1.379115	-2.930617	1.468195
H	1.142095	-2.816947	-0.270858
H	-0.961760	-3.808752	1.736550
H	-1.180445	-3.741799	-0.019697
H	0.016476	-4.828187	0.683714

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	1.828005
S1	P3	2.078640
S2	P3	2.074871
S2	C7	1.836054
P3	O5	1.484992
P3	O4	1.596176
O4	C12	1.444669
C6	H14	1.091779
C6	H15	1.091835
C6	C8	1.518027
C7	H17	1.091050
C7	C9	1.517806
C7	H16	1.091161
C8	H18	1.090744
C8	H19	1.092152
C8	C10	1.521604
C9	H20	1.094032
C9	C11	1.519161
C9	H21	1.091374
C10	H24	1.090564
C10	H23	1.091468
C10	H22	1.091496
C11	H26	1.090498
C11	H27	1.091883
C11	H25	1.091380
C12	H29	1.092901
C12	H28	1.089229
C12	C13	1.507890
C13	H32	1.090697
C13	H30	1.090400
C13	H31	1.089841

Solvation input


CPCM Dielectric	-0.02086107Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.69243638	Eh
Nuclear Repulsion	1282.56267807	Eh
Electronic Energy	-2887.25511445	Eh
One Electron Energy	-4759.09947808	Eh
Two Electron Energy	1871.84436364	Eh
Potential Energy	-3205.00778669	Eh
Kinetic Energy	1600.31535032	Eh
Virial Ratio	2.00273514
Dispersion correction	-0.013625918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.26045	-0.96217	1.29828
y	1.09891	-0.40772	0.69119
z	7.63275	-6.60108	1.03168
μ [Debye]			4.56650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69243638	Eh
Final Single Point Energy	-1604.70606229
CPCM Dielectric	-0.02086107	Eh
Nuclear Repulsion	1282.56267807	Eh
Dispersion correction	-0.013625918	Eh

Report data

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