Prothiofos_CONF684_octanol

Title:	Prothiofos_CONF684_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394013
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_CONF684_octanol
Cl	-1.016804	1.749890	-2.301668
Cl	-5.557588	0.346297	0.205664
S	1.761485	-1.984589	1.170433
S	1.049688	0.995645	2.402717
P	1.427431	0.013448	0.801079
O	0.263858	0.087598	-0.350609
O	2.668339	0.442623	-0.094634
C	2.142310	-2.679578	-0.486771
C	3.632481	-2.747136	-0.765423
C	3.902816	-3.335689	-2.141944
C	-1.077917	0.133793	-0.148494
C	2.883475	1.826944	-0.474380
C	-1.824654	0.895031	-1.043521
C	-1.731442	-0.557732	0.860691
C	3.931412	2.459258	0.403390
C	-3.204081	0.960486	-0.947021
C	-3.110378	-0.490973	0.975649
C	-3.835411	0.267003	0.072216
H	1.605304	-2.112410	-1.247726
H	1.701859	-3.678043	-0.468818
H	4.069770	-1.750292	-0.697517
H	4.116918	-3.355818	0.001236
H	3.465119	-2.720686	-2.930118
H	4.974694	-3.399526	-2.331591
H	3.491176	-4.341834	-2.238018
H	3.204380	1.791825	-1.514168
H	1.946831	2.386672	-0.436159
H	-1.179880	-1.171330	1.559659
H	3.592407	2.546789	1.434906
H	4.861414	1.891074	0.387334
H	4.146898	3.462737	0.034109
H	-3.770348	1.550914	-1.654136
H	-3.606620	-1.035929	1.766484

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	1.722306
Cl2	C18	1.729159
S3	C8	1.836944
S3	P5	2.059166
S4	P5	1.916415
P5	O6	1.638837
P5	O7	1.589448
O6	C11	1.357698
O7	C12	1.451494
C8	C9	1.517505
C8	H19	1.090462
C8	H20	1.091445
C9	H21	1.090656
C9	H22	1.092217
C9	C10	1.521278
C10	H24	1.090396
C10	H23	1.091341
C10	H25	1.091332
C11	C13	1.392183
C11	C14	1.386995
C12	H26	1.088748
C12	H27	1.091814
C12	C15	1.506145
C13	C16	1.384347
C14	C17	1.385329
C14	H28	1.081332
C15	H31	1.090767
C15	H30	1.089952
C15	H29	1.089317
C16	C18	1.385042
C16	H32	1.081330
C17	H33	1.081043
C17	C18	1.384338

Solvation input


CPCM Dielectric	-0.01531429Eh
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	-2637.01201293	Eh
Nuclear Repulsion	2099.16864568	Eh
Electronic Energy	-4736.18065861	Eh
One Electron Energy	-7810.02594523	Eh
Two Electron Energy	3073.84528662	Eh
Potential Energy	-5268.01620210	Eh
Kinetic Energy	2631.00418917	Eh
Virial Ratio	2.00228347
Dispersion correction	-0.017273808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.06634	-37.04402	1.02232
y	-12.17843	11.34326	-0.83517
z	-5.98776	4.50800	-1.47976
μ [Debye]			5.04041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01201293	Eh
Final Single Point Energy	-2637.02928674
CPCM Dielectric	-0.01531429	Eh
Nuclear Repulsion	2099.16864568	Eh
Dispersion correction	-0.017273808	Eh

Report data

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