Prothiofos_CONF560_octanol

Title:	Prothiofos_CONF560_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394057
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF560_octanol
Cl	-0.995329	2.830279	0.345177
Cl	-5.057460	0.149999	-1.922100
S	1.229020	-2.169293	0.794736
S	2.549413	0.672363	2.163977
P	1.290143	-0.098623	0.939567
O	-0.246118	0.204998	1.419480
O	1.349018	0.389175	-0.577451
C	3.010129	-2.592489	0.859328
C	3.760635	-2.411584	-0.445322
C	3.237313	-3.266145	-1.585212
C	-1.338959	0.169088	0.599602
C	1.947371	1.635861	-1.006206
C	-1.812251	1.347804	0.032704
C	-2.031004	-1.012275	0.389136
C	3.307586	1.394021	-1.606184
C	-2.956639	1.349911	-0.747359
C	-3.177030	-1.026938	-0.388132
C	-3.625657	0.154937	-0.954139
H	3.012134	-3.639387	1.169368
H	3.457138	-2.015657	1.669248
H	3.765529	-1.358561	-0.731560
H	4.803108	-2.671952	-0.240735
H	2.215113	-2.999172	-1.855161
H	3.853068	-3.142564	-2.476528
H	3.246799	-4.325526	-1.322852
H	1.261166	2.049387	-1.743810
H	2.010365	2.335622	-0.172499
H	-1.693012	-1.927987	0.856300
H	4.012965	1.015896	-0.866522
H	3.261925	0.695125	-2.441672
H	3.697981	2.339845	-1.984695
H	-3.317616	2.272330	-1.180980
H	-3.712081	-1.953787	-0.540722

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.721259
Cl2	C18	1.728303
S3	P5	2.076629
S3	C8	1.831834
S4	P5	1.918166
P5	O7	1.594602
P5	O6	1.637864
O6	C11	1.366671
O7	C12	1.447786
C8	H20	1.090194
C8	C9	1.515948
C8	H19	1.091844
C9	H22	1.093799
C9	C10	1.517725
C9	H21	1.091244
C10	H25	1.091426
C10	H23	1.090431
C10	H24	1.090353
C11	C13	1.390953
C11	C14	1.385222
C12	C15	1.506202
C12	H27	1.090276
C12	H26	1.089009
C13	C16	1.384964
C14	H28	1.082132
C14	C17	1.384824
C15	H29	1.089788
C15	H31	1.090991
C15	H30	1.090221
C16	H32	1.081290
C16	C18	1.385029
C17	C18	1.385084
C17	H33	1.081024

Solvation input


CPCM Dielectric	-0.01604526Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.00855199	Eh
Nuclear Repulsion	2139.37289263	Eh
Electronic Energy	-4776.38144463	Eh
One Electron Energy	-7890.59572033	Eh
Two Electron Energy	3114.21427571	Eh
Potential Energy	-5268.01719576	Eh
Kinetic Energy	2631.00864377	Eh
Virial Ratio	2.00228046
Dispersion correction	-0.018622644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.96266	-34.41050	0.55216
y	-16.34865	15.47520	-0.87345
z	-10.26786	8.79673	-1.47113
μ [Debye]			4.56960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00855199	Eh
Final Single Point Energy	-2637.02717464
CPCM Dielectric	-0.01604526	Eh
Nuclear Repulsion	2139.37289263	Eh
Dispersion correction	-0.018622644	Eh

Report data

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