Prothiofos_CONF491_octanol

Title:	Prothiofos_CONF491_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394092
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_CONF491_octanol
Cl	-1.394933	-1.665935	-1.614414
Cl	-5.410372	0.977082	0.789050
S	2.657364	-0.768534	-1.178689
S	0.979443	-0.140645	1.743318
P	1.436466	0.441039	-0.028183
O	0.152689	0.716322	-1.000599
O	2.152046	1.854766	-0.216214
C	2.252857	-2.445482	-0.563188
C	3.208186	-2.918964	0.514327
C	2.864155	-4.331595	0.960734
C	-1.127870	0.785680	-0.540355
C	3.380316	2.175776	0.474144
C	-1.987976	-0.276590	-0.788294
C	-1.592653	1.902156	0.133906
C	3.112148	3.054107	1.668647
C	-3.312751	-0.222995	-0.388505
C	-2.912149	1.968929	0.547154
C	-3.759177	0.904083	0.281560
H	2.303622	-3.083505	-1.447045
H	1.218987	-2.458391	-0.218641
H	4.232301	-2.886369	0.135797
H	3.160888	-2.235446	1.364161
H	3.547361	-4.672043	1.739318
H	1.851483	-4.386245	1.364178
H	2.929589	-5.040208	0.132971
H	3.905791	1.264089	0.767757
H	4.000574	2.687244	-0.260168
H	-0.921705	2.729459	0.326497
H	2.527906	2.534984	2.426340
H	4.062601	3.343906	2.118229
H	2.587269	3.965730	1.384899
H	-3.977983	-1.050889	-0.591072
H	-3.268939	2.844479	1.071699

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	1.721759
Cl2	C18	1.728965
S3	C8	1.831563
S3	P5	2.068169
S4	P5	1.919751
P5	O7	1.595630
P5	O6	1.633847
O6	C11	1.362522
O7	C12	1.445091
C8	C9	1.515875
C8	H19	1.091262
C8	H20	1.089847
C9	H22	1.091628
C9	C10	1.520909
C9	H21	1.092318
C10	H23	1.090352
C10	H25	1.091607
C10	H24	1.091448
C11	C14	1.384619
C11	C13	1.389127
C12	H26	1.092477
C12	H27	1.088822
C12	C15	1.506724
C13	C16	1.384822
C14	H28	1.082448
C14	C17	1.384306
C15	H31	1.089526
C15	H30	1.090627
C15	H29	1.088543
C16	H32	1.081192
C16	C18	1.385131
C17	H33	1.081219
C17	C18	1.386324

Solvation input


CPCM Dielectric	-0.01486357Eh
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	-2637.01086743	Eh
Nuclear Repulsion	2120.38777539	Eh
Electronic Energy	-4757.39864282	Eh
One Electron Energy	-7853.07130328	Eh
Two Electron Energy	3095.67266046	Eh
Potential Energy	-5268.03967450	Eh
Kinetic Energy	2631.02880707	Eh
Virial Ratio	2.00227366
Dispersion correction	-0.017618142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.60507	-33.34843	1.25664
y	-5.50695	5.76643	0.25948
z	10.57808	-10.55196	0.02612
μ [Debye]			3.26219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01086743	Eh
Final Single Point Energy	-2637.02848557
CPCM Dielectric	-0.01486357	Eh
Nuclear Repulsion	2120.38777539	Eh
Dispersion correction	-0.017618142	Eh

Report data

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