Prothiofos_CONF435_octanol

Title:	Prothiofos_CONF435_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394122
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_CONF435_octanol
Cl	-0.750270	1.141575	-2.532145
Cl	-5.141184	-0.598262	0.029772
S	2.073091	-1.636258	1.255094
S	1.499449	1.293537	2.686005
P	1.779961	0.389181	1.017353
O	0.595968	0.548382	-0.099036
O	2.999647	0.857544	0.113715
C	2.174455	-2.254852	-0.473747
C	0.891135	-2.925457	-0.932433
C	0.996663	-3.357807	-2.387848
C	-0.724510	0.264206	0.016680
C	3.444979	2.231929	0.035976
C	-1.501220	0.511011	-1.114639
C	-1.328885	-0.261631	1.149290
C	2.524390	3.103856	-0.781553
C	-2.858901	0.249035	-1.118578
C	-2.688814	-0.529858	1.155071
C	-3.443231	-0.271190	0.025059
H	3.003930	-2.963062	-0.467087
H	2.466153	-1.438761	-1.134180
H	0.687867	-3.791160	-0.297995
H	0.045518	-2.246285	-0.814139
H	0.089649	-3.873106	-2.704953
H	1.134990	-2.497795	-3.045781
H	1.835244	-4.037992	-2.547702
H	3.567955	2.626179	1.046520
H	4.429988	2.168844	-0.422169
H	-0.757357	-0.466480	2.043672
H	2.357513	2.694758	-1.777652
H	1.560372	3.259805	-0.297803
H	2.992840	4.081896	-0.898119
H	-3.446409	0.447480	-2.004382
H	-3.145607	-0.938417	2.045810

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	1.723618
Cl2	C18	1.729174
S3	P5	2.060303
S3	C8	1.838974
S4	P5	1.918579
P5	O7	1.588572
P5	O6	1.635087
O6	C11	1.355658
O7	C12	1.446823
C8	H19	1.090704
C8	H20	1.089616
C8	C9	1.518886
C9	C10	1.521938
C9	H21	1.092370
C9	H22	1.091025
C10	H24	1.091618
C10	H25	1.091523
C10	H23	1.090304
C11	C13	1.394300
C11	C14	1.387292
C12	H27	1.088172
C12	H26	1.091675
C12	C15	1.508673
C13	C16	1.382731
C14	C17	1.386141
C14	H28	1.080984
C15	H31	1.090686
C15	H29	1.089689
C15	H30	1.089800
C16	C18	1.385634
C16	H32	1.081293
C17	C18	1.383106
C17	H33	1.081201

Solvation input


CPCM Dielectric	-0.01490152Eh
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	-2637.01124448	Eh
Nuclear Repulsion	2145.77721180	Eh
Electronic Energy	-4782.78845628	Eh
One Electron Energy	-7903.02387487	Eh
Two Electron Energy	3120.23541858	Eh
Potential Energy	-5268.00929121	Eh
Kinetic Energy	2630.99804673	Eh
Virial Ratio	2.00228552
Dispersion correction	-0.019061056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.89531	-21.14467	0.75064
y	-7.49423	6.90152	-0.59270
z	-8.38992	6.99755	-1.39237
μ [Debye]			4.29364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01124448	Eh
Final Single Point Energy	-2637.03030554
CPCM Dielectric	-0.01490152	Eh
Nuclear Repulsion	2145.7772118	Eh
Dispersion correction	-0.019061056	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License