Prothiofos_CONF20_octanol

Title:	Prothiofos_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394222
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_CONF20_octanol
Cl	-1.104151	3.031469	-1.133957
Cl	-5.554543	0.395317	0.305376
S	1.508758	-1.979051	-1.104565
S	1.183123	-0.526824	1.981931
P	1.412380	-0.288628	0.090560
O	0.216926	0.515528	-0.683385
O	2.664741	0.570640	-0.383891
C	2.421004	-3.130668	-0.017513
C	3.894660	-2.807343	0.140261
C	4.592112	-3.862722	0.985627
C	-1.113843	0.431877	-0.413399
C	3.256384	1.613648	0.423613
C	-1.872400	1.583120	-0.606481
C	-1.744288	-0.731345	0.003669
C	2.403201	2.854436	0.495343
C	-3.240163	1.578050	-0.391522
C	-3.110618	-0.746803	0.230005
C	-3.847508	0.407721	0.031577
H	2.283432	-4.100954	-0.499304
H	1.905277	-3.169410	0.943071
H	4.362494	-2.744120	-0.844369
H	4.014612	-1.828342	0.609620
H	4.507603	-4.854357	0.537458
H	5.653982	-3.637712	1.089524
H	4.166561	-3.914489	1.989253
H	3.466282	1.218943	1.419471
H	4.208040	1.821438	-0.062494
H	-1.184007	-1.645664	0.143157
H	2.959758	3.627769	1.026425
H	2.163985	3.236927	-0.496418
H	1.475458	2.685580	1.042159
H	-3.816784	2.479220	-0.548172
H	-3.586785	-1.661259	0.555458

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	1.722252
Cl2	C18	1.728898
S3	P5	2.072473
S3	C8	1.827593
S4	P5	1.920047
P5	O6	1.635472
P5	O7	1.591180
O6	C11	1.360454
O7	C12	1.445673
C8	H20	1.090961
C8	C9	1.516936
C8	H19	1.092018
C9	H22	1.092305
C9	H21	1.091953
C9	C10	1.521482
C10	H23	1.091484
C10	H24	1.090409
C10	H25	1.091347
C11	C13	1.392139
C11	C14	1.387261
C12	H26	1.091596
C12	C15	1.507522
C12	H27	1.088635
C13	C16	1.384561
C14	C17	1.385036
C14	H28	1.081365
C15	H29	1.090801
C15	H30	1.089547
C15	H31	1.090058
C16	C18	1.384757
C16	H32	1.081267
C17	C18	1.383946
C17	H33	1.081150

Solvation input


CPCM Dielectric	-0.01419668Eh
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	-2637.01136116	Eh
Nuclear Repulsion	2106.59395126	Eh
Electronic Energy	-4743.60531241	Eh
One Electron Energy	-7825.21470969	Eh
Two Electron Energy	3081.60939728	Eh
Potential Energy	-5268.02483986	Eh
Kinetic Energy	2631.01347871	Eh
Virial Ratio	2.00227969
Dispersion correction	-0.017724189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.43004	-37.08959	1.34045
y	-16.06601	15.36693	-0.69909
z	7.40656	-7.43103	-0.02448
μ [Debye]			3.84319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01136116	Eh
Final Single Point Energy	-2637.02908534
CPCM Dielectric	-0.01419668	Eh
Nuclear Repulsion	2106.59395126	Eh
Dispersion correction	-0.017724189	Eh

Report data

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