Ethoprophos_CONF537_octanol

Title:	Ethoprophos_CONF537_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383914
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_CONF537_octanol
S	1.752246	-0.415447	1.069181
S	-0.709134	1.000654	-0.856128
P	0.367927	-0.733765	-0.447779
O	-0.587920	-1.711833	0.381491
O	0.920167	-1.223470	-1.737035
C	3.162477	0.233091	0.090241
C	-1.308127	1.526191	0.793541
C	2.980325	1.620022	-0.498833
C	-2.676155	0.988845	1.174087
C	2.651916	2.696385	0.519262
C	-3.791845	1.424872	0.240277
C	-1.711774	-2.350490	-0.266489
C	-1.338004	-3.720636	-0.772935
H	3.407546	-0.499146	-0.677881
H	3.982014	0.228496	0.811630
H	-1.326383	2.616175	0.740179
H	-0.551810	1.263523	1.535063
H	3.921159	1.864225	-1.000721
H	2.220118	1.597769	-1.281806
H	-2.645219	-0.099382	1.244539
H	-2.885187	1.350834	2.185191
H	3.403297	2.740399	1.310239
H	1.683674	2.526004	0.992016
H	2.614374	3.677658	0.044985
H	-3.855378	2.513073	0.177899
H	-4.757045	1.058377	0.591465
H	-3.647573	1.042423	-0.771544
H	-2.095289	-1.721587	-1.074433
H	-2.489921	-2.413378	0.492937
H	-2.224613	-4.202030	-1.187374
H	-0.585823	-3.671029	-1.559848
H	-0.961145	-4.353404	0.030878

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	2.078180
S1	C6	1.835123
S2	C7	1.832045
S2	P3	2.082071
P3	O4	1.599359
P3	O5	1.485584
O4	C12	1.445963
C6	H15	1.091817
C6	H14	1.089147
C6	C8	1.517816
C7	H16	1.091442
C7	C9	1.518241
C7	H17	1.091268
C8	H18	1.093936
C8	H19	1.091539
C8	C10	1.517540
C9	H20	1.090944
C9	H21	1.094103
C9	C11	1.518843
C10	H24	1.090525
C10	H22	1.091859
C10	H23	1.090880
C11	H26	1.090533
C11	H27	1.091267
C11	H25	1.091837
C12	C13	1.507810
C12	H28	1.093333
C12	H29	1.089126
C13	H32	1.090199
C13	H30	1.090677
C13	H31	1.089711

Solvation input


CPCM Dielectric	-0.02116822Eh
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	-1604.69083859	Eh
Nuclear Repulsion	1308.33731838	Eh
Electronic Energy	-2913.02815697	Eh
One Electron Energy	-4810.57339893	Eh
Two Electron Energy	1897.54524195	Eh
Potential Energy	-3205.00096932	Eh
Kinetic Energy	1600.31013073	Eh
Virial Ratio	2.00273741
Dispersion correction	-0.015130283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.04628	7.16284	-0.88344
y	6.91134	-6.10053	0.81081
z	3.56537	-2.22294	1.34243
μ [Debye]			4.57524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69083859	Eh
Final Single Point Energy	-1604.70596888
CPCM Dielectric	-0.02116822	Eh
Nuclear Repulsion	1308.33731838	Eh
Dispersion correction	-0.015130283	Eh

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