Prothiofos_CONF310_octanol

Title:	Prothiofos_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394181
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_CONF310_octanol
Cl	-1.508085	-1.319005	1.893417
Cl	-5.104726	0.379455	-1.711557
S	1.325398	-0.955298	-1.023040
S	2.887989	0.499581	1.656926
P	1.547042	0.642751	0.295043
O	0.086054	0.920508	0.953307
O	1.619328	1.890895	-0.700255
C	2.340461	-2.264299	-0.251727
C	1.663843	-2.998771	0.887523
C	2.563749	-4.098400	1.430179
C	-1.100201	0.801272	0.283060
C	2.785311	2.143142	-1.515858
C	-1.966180	-0.223771	0.649954
C	-1.487714	1.704157	-0.694519
C	3.706632	3.140503	-0.861293
C	-3.202770	-0.358610	0.041134
C	-2.720386	1.579012	-1.313610
C	-3.564430	0.545316	-0.943813
H	3.287291	-1.820118	0.056344
H	2.554677	-2.940522	-1.082144
H	1.423466	-2.294433	1.685269
H	0.719090	-3.421807	0.540743
H	2.070508	-4.639799	2.238154
H	2.822016	-4.825208	0.657693
H	3.495248	-3.691591	1.827876
H	3.305990	1.207241	-1.734173
H	2.396352	2.526991	-2.457907
H	-0.839806	2.525391	-0.966338
H	4.510376	3.387757	-1.556406
H	3.184633	4.065310	-0.613829
H	4.159551	2.741271	0.045601
H	-3.868261	-1.159339	0.332959
H	-3.011562	2.290783	-2.073472

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	1.719183
Cl2	C18	1.729003
S3	P5	2.083322
S3	C8	1.827227
S4	P5	1.916602
P5	O7	1.598032
P5	O6	1.626329
O6	C11	1.367717
O7	C12	1.445114
C8	C9	1.514976
C8	H20	1.092135
C8	H19	1.090271
C9	C10	1.521016
C9	H22	1.091684
C9	H21	1.090996
C10	H25	1.091488
C10	H23	1.090515
C10	H24	1.091644
C11	C14	1.386012
C11	C13	1.391130
C12	C15	1.507321
C12	H26	1.093014
C12	H27	1.089076
C13	C16	1.384918
C14	C17	1.385069
C14	H28	1.080785
C15	H31	1.089485
C15	H30	1.090408
C15	H29	1.091018
C16	C18	1.384919
C16	H32	1.081299
C17	C18	1.384806
C17	H33	1.081107

Solvation input


CPCM Dielectric	-0.01518412Eh
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	-2637.01027576	Eh
Nuclear Repulsion	2136.73307476	Eh
Electronic Energy	-4773.74335053	Eh
One Electron Energy	-7885.51760975	Eh
Two Electron Energy	3111.77425922	Eh
Potential Energy	-5268.02743398	Eh
Kinetic Energy	2631.01715822	Eh
Virial Ratio	2.00227787
Dispersion correction	-0.018170782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.27492	-31.77609	0.49883
y	-5.25111	5.17554	-0.07557
z	-3.71347	1.94213	-1.77134
μ [Debye]			4.68146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01027576	Eh
Final Single Point Energy	-2637.02844654
CPCM Dielectric	-0.01518412	Eh
Nuclear Repulsion	2136.73307476	Eh
Dispersion correction	-0.018170782	Eh

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