Ethoprophos_CONF310_octanol

Title:	Ethoprophos_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383932
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_CONF310_octanol
S	1.527211	0.265155	1.321961
S	-1.627381	0.197290	0.970115
P	0.096888	0.119088	-0.189319
O	0.173270	-1.351999	-0.820415
O	0.218993	1.121711	-1.276380
C	2.869705	1.100034	0.393329
C	-2.893558	0.077320	-0.362178
C	3.600882	0.195871	-0.581270
C	-3.337621	1.434910	-0.875936
C	4.761318	0.927823	-1.239701
C	-4.036597	2.284179	0.171111
C	0.126123	-2.549555	-0.024406
C	-1.101343	-3.356242	-0.363046
H	3.542275	1.453689	1.177141
H	2.455015	1.980195	-0.096852
H	-3.725598	-0.464758	0.089601
H	-2.506495	-0.549733	-1.165540
H	3.966994	-0.686900	-0.053494
H	2.911053	-0.160263	-1.349240
H	-2.480617	1.968724	-1.289783
H	-4.018717	1.251714	-1.712026
H	5.488580	1.269461	-0.501297
H	4.418978	1.801030	-1.797112
H	5.283541	0.275122	-1.939628
H	-3.380567	2.512766	1.011833
H	-4.919609	1.779177	0.565974
H	-4.362636	3.234177	-0.252628
H	0.144873	-2.315606	1.042981
H	1.036703	-3.106114	-0.246854
H	-1.147566	-3.589492	-1.426871
H	-1.071948	-4.299234	0.183927
H	-2.017257	-2.836889	-0.079447

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	1.833486
S1	P3	2.085935
S2	P3	2.079304
S2	C7	1.841902
P3	O4	1.602565
P3	O5	1.483868
O4	C12	1.438747
C6	H14	1.091688
C6	H15	1.089463
C6	C8	1.517226
C7	H17	1.090139
C7	H16	1.090983
C7	C9	1.517956
C8	H19	1.092004
C8	H18	1.091728
C8	C10	1.521807
C9	H20	1.091184
C9	H21	1.093846
C9	C11	1.518596
C10	H24	1.090245
C10	H22	1.091269
C10	H23	1.091052
C11	H27	1.090116
C11	H25	1.090615
C11	H26	1.091171
C12	H29	1.090136
C12	H28	1.092885
C12	C13	1.507347
C13	H30	1.090076
C13	H32	1.090438
C13	H31	1.090540

Solvation input


CPCM Dielectric	-0.02160811Eh
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	-1604.68984982	Eh
Nuclear Repulsion	1280.93496205	Eh
Electronic Energy	-2885.62481187	Eh
One Electron Energy	-4755.96699228	Eh
Two Electron Energy	1870.34218040	Eh
Potential Energy	-3205.00197687	Eh
Kinetic Energy	1600.31212705	Eh
Virial Ratio	2.00273554
Dispersion correction	-0.013529081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82405	0.65605	-0.16800
y	-1.67258	0.25304	-1.41954
z	-6.69376	7.23352	0.53975
μ [Debye]			3.88376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68984982	Eh
Final Single Point Energy	-1604.7033789
CPCM Dielectric	-0.02160811	Eh
Nuclear Repulsion	1280.93496205	Eh
Dispersion correction	-0.013529081	Eh

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