Prothiofos_CONF95_octanol

Title:	Prothiofos_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393976
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_CONF95_octanol
Cl	-0.797263	0.523660	-2.619169
Cl	-4.817285	-1.598227	0.238604
S	2.098586	-0.541858	-0.762461
S	1.551086	0.555265	2.403785
P	1.534652	0.985982	0.530061
O	0.104761	1.565361	-0.028015
O	2.352910	2.254253	0.027052
C	1.973631	-2.043863	0.275514
C	0.570646	-2.612509	0.371836
C	0.014194	-3.107170	-0.952137
C	-1.040387	0.827689	0.052532
C	3.780884	2.300810	-0.166476
C	-1.568825	0.260426	-1.103379
C	-1.713370	0.676187	1.255378
C	4.587191	1.987596	1.069362
C	-2.734645	-0.487475	-1.053892
C	-2.878949	-0.067386	1.319137
C	-3.370361	-0.654948	0.165029
H	2.389541	-1.811958	1.255272
H	2.651856	-2.749542	-0.208897
H	0.616132	-3.444129	1.081204
H	-0.097844	-1.871487	0.816767
H	-0.022495	-2.315054	-1.701440
H	0.623883	-3.916752	-1.358229
H	-0.999816	-3.488904	-0.829499
H	4.050336	1.633001	-0.987143
H	3.968165	3.321105	-0.496790
H	-1.329352	1.150464	2.147479
H	4.511399	0.941632	1.364695
H	5.635996	2.192436	0.849808
H	4.294004	2.610093	1.914116
H	-3.135714	-0.928472	-1.956012
H	-3.393896	-0.181203	2.262881

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	1.721110
Cl2	C18	1.728808
S3	P5	2.079166
S3	C8	1.830034
S4	P5	1.922662
P5	O7	1.590935
P5	O6	1.640645
O6	C11	1.364556
O7	C12	1.441780
C8	C9	1.516906
C8	H20	1.092074
C8	H19	1.089352
C9	H21	1.094013
C9	H22	1.092683
C9	C10	1.518958
C10	H25	1.090402
C10	H23	1.090985
C10	H24	1.091812
C11	C14	1.386614
C11	C13	1.391820
C12	H27	1.088661
C12	H26	1.091818
C12	C15	1.508486
C13	C16	1.385980
C14	H28	1.080857
C14	C17	1.384030
C15	H30	1.090942
C15	H31	1.089528
C15	H29	1.089498
C16	H32	1.081275
C16	C18	1.384901
C17	H33	1.081100
C17	C18	1.385164

Solvation input


CPCM Dielectric	-0.01433836Eh
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	-2637.00677455	Eh
Nuclear Repulsion	2190.76269903	Eh
Electronic Energy	-4827.76947358	Eh
One Electron Energy	-7993.62453975	Eh
Two Electron Energy	3165.85506617	Eh
Potential Energy	-5268.01908976	Eh
Kinetic Energy	2631.01231521	Eh
Virial Ratio	2.00227839
Dispersion correction	-0.020514662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.75268	-23.70266	1.05002
y	-7.99603	7.26458	-0.73144
z	6.46168	-6.68036	-0.21869
μ [Debye]			3.29981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00677455	Eh
Final Single Point Energy	-2637.02728921
CPCM Dielectric	-0.01433836	Eh
Nuclear Repulsion	2190.76269903	Eh
Dispersion correction	-0.020514662	Eh

Report data

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