Ethoprophos_CONF1133_octanol

Title:	Ethoprophos_CONF1133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383943
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_CONF1133_octanol
S	1.859578	0.154268	1.044159
S	-1.262791	1.041683	1.192104
P	0.048164	-0.082011	0.052601
O	-0.396927	-1.569607	0.438548
O	0.071191	0.222880	-1.403258
C	2.753560	1.335347	-0.040846
C	-2.828822	0.751764	0.275883
C	3.891338	0.675973	-0.800531
C	-3.068924	1.757324	-0.833843
C	3.458542	-0.366742	-1.814500
C	-4.376538	1.471437	-1.555980
C	0.160069	-2.712607	-0.248880
C	-0.911955	-3.761856	-0.383849
H	3.132312	2.109887	0.626167
H	2.040739	1.809010	-0.715197
H	-3.608552	0.814256	1.037670
H	-2.837826	-0.274332	-0.095264
H	4.431690	1.479928	-1.309381
H	4.598209	0.239278	-0.090077
H	-3.087884	2.764784	-0.411610
H	-2.239599	1.728181	-1.542512
H	2.959682	-1.212569	-1.339394
H	4.323616	-0.760229	-2.349199
H	2.775675	0.051309	-2.555083
H	-5.226241	1.493458	-0.871213
H	-4.361521	0.490274	-2.034056
H	-4.562024	2.213206	-2.333214
H	1.003876	-3.082205	0.337467
H	0.534445	-2.422235	-1.232976
H	-1.298839	-4.070478	0.588127
H	-1.741888	-3.406067	-0.995180
H	-0.490712	-4.642766	-0.870281

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	2.078518
S1	C6	1.836134
S2	P3	2.068758
S2	C7	1.837380
P3	O5	1.487620
P3	O4	1.600001
O4	C12	1.445424
C6	H15	1.089596
C6	H14	1.090079
C6	C8	1.518695
C7	H16	1.091881
C7	H17	1.091194
C7	C9	1.516671
C8	H18	1.094190
C8	H19	1.093213
C8	C10	1.517465
C9	H20	1.092527
C9	C11	1.520877
C9	H21	1.091257
C10	H22	1.090876
C10	H23	1.090453
C10	H24	1.090659
C11	H25	1.091506
C11	H27	1.090284
C11	H26	1.091542
C12	H29	1.092208
C12	H28	1.091978
C12	C13	1.506113
C13	H32	1.090901
C13	H31	1.090459
C13	H30	1.090717

Solvation input


CPCM Dielectric	-0.01913034Eh
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	-1604.69090252	Eh
Nuclear Repulsion	1275.60158714	Eh
Electronic Energy	-2880.29248966	Eh
One Electron Energy	-4745.54027134	Eh
Two Electron Energy	1865.24778167	Eh
Potential Energy	-3205.00306128	Eh
Kinetic Energy	1600.31215876	Eh
Virial Ratio	2.00273618
Dispersion correction	-0.013372732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.53910	3.59807	0.05896
y	-4.32332	3.81675	-0.50657
z	-13.65823	13.67964	0.02142
μ [Debye]			1.29742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69090252	Eh
Final Single Point Energy	-1604.70427526
CPCM Dielectric	-0.01913034	Eh
Nuclear Repulsion	1275.60158714	Eh
Dispersion correction	-0.013372732	Eh

Report data

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