Prothiofos_CONF98_octanol

Title:	Prothiofos_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393975
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_CONF98_octanol
Cl	-1.374487	2.171192	1.775202
Cl	-5.114716	0.639958	-1.759960
S	1.868458	-1.233857	-1.152395
S	2.693448	0.099883	1.870553
P	1.446540	0.072959	0.414196
O	-0.033156	-0.306777	0.994380
O	1.080078	1.416062	-0.358357
C	2.832325	-2.535053	-0.305788
C	1.996622	-3.464312	0.553814
C	2.872394	-4.516261	1.218212
C	-1.192631	-0.080518	0.307031
C	1.886297	2.076728	-1.354825
C	-1.942216	1.055283	0.595926
C	-1.663983	-0.992316	-0.622103
C	3.215885	2.563073	-0.835925
C	-3.152854	1.282935	-0.035750
C	-2.870927	-0.774935	-1.266807
C	-3.602620	0.362552	-0.968763
H	3.622139	-2.048761	0.267404
H	3.308532	-3.079271	-1.123695
H	1.470878	-2.891455	1.320626
H	1.232506	-3.943255	-0.062245
H	3.412847	-5.113514	0.481758
H	3.609273	-4.056485	1.878992
H	2.271672	-5.198946	1.819815
H	2.019441	1.411244	-2.210087
H	1.270773	2.913321	-1.681035
H	-1.093579	-1.886340	-0.834376
H	3.895442	1.745916	-0.596112
H	3.686299	3.165562	-1.614437
H	3.099198	3.190474	0.047428
H	-3.731012	2.166045	0.199335
H	-3.231656	-1.492603	-1.990380

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	1.719960
Cl2	C18	1.728983
S3	C8	1.827264
S3	P5	2.083264
S4	P5	1.917415
P5	O6	1.634109
P5	O7	1.592187
O6	C11	1.366757
O7	C12	1.442018
C8	C9	1.516851
C8	H20	1.091750
C8	H19	1.090337
C9	H21	1.092050
C9	C10	1.521512
C9	H22	1.092149
C10	H24	1.091336
C10	H25	1.090345
C10	H23	1.091405
C11	C14	1.384499
C11	C13	1.391180
C12	C15	1.507844
C12	H26	1.091819
C12	H27	1.088655
C13	C16	1.384371
C14	H28	1.081526
C14	C17	1.385500
C15	H31	1.089752
C15	H29	1.089520
C15	H30	1.091038
C16	C18	1.385607
C16	H32	1.081395
C17	C18	1.384948
C17	H33	1.081078

Solvation input


CPCM Dielectric	-0.01672784Eh
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	-2637.00914502	Eh
Nuclear Repulsion	2132.41892762	Eh
Electronic Energy	-4769.42807264	Eh
One Electron Energy	-7876.93580397	Eh
Two Electron Energy	3107.50773134	Eh
Potential Energy	-5268.01830742	Eh
Kinetic Energy	2631.00916241	Eh
Virial Ratio	2.00228049
Dispersion correction	-0.017788945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.11364	-30.69680	0.41684
y	-18.20740	17.37862	-0.82878
z	-4.54366	2.56838	-1.97528
μ [Debye]			5.54691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00914502	Eh
Final Single Point Energy	-2637.02693396
CPCM Dielectric	-0.01672784	Eh
Nuclear Repulsion	2132.41892762	Eh
Dispersion correction	-0.017788945	Eh

Report data

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