Prothiofos_CONF379_octanol

Title:	Prothiofos_CONF379_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394147
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_CONF379_octanol
Cl	-1.011056	1.347719	-2.414936
Cl	-5.336390	-0.894714	-0.144907
S	1.283720	-0.898643	-0.795887
S	1.482565	0.017454	2.488380
P	1.324378	0.588536	0.659089
O	-0.003044	1.479107	0.308390
O	2.347725	1.695830	0.147947
C	1.474622	-2.439193	0.174833
C	2.914324	-2.804551	0.478233
C	3.750757	-3.088057	-0.756966
C	-1.240909	0.908358	0.229575
C	3.719982	1.765495	0.582481
C	-1.844183	0.787874	-1.017823
C	-1.919645	0.488697	1.362052
C	4.621293	0.892041	-0.252043
C	-3.109690	0.239184	-1.141469
C	-3.183813	-0.067212	1.253318
C	-3.762832	-0.193347	0.001550
H	0.999771	-3.197968	-0.450858
H	0.877565	-2.347638	1.080670
H	3.371929	-2.016780	1.080203
H	2.887094	-3.694793	1.113715
H	4.771364	-3.356663	-0.482171
H	3.336376	-3.916141	-1.335027
H	3.809438	-2.221149	-1.416976
H	3.990715	2.815809	0.481763
H	3.784915	1.504326	1.640897
H	-1.465569	0.605824	2.336598
H	4.416000	-0.168822	-0.107246
H	4.532301	1.122143	-1.313731
H	5.656079	1.070686	0.043307
H	-3.571434	0.147407	-2.114969
H	-3.705314	-0.395676	2.141586

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	1.720306
Cl2	C18	1.729003
S3	C8	1.830856
S3	P5	2.080940
S4	P5	1.922879
P5	O6	1.636507
P5	O7	1.592044
O6	C11	1.365385
O7	C12	1.441098
C8	C9	1.516008
C8	H20	1.088761
C8	H19	1.092114
C9	H21	1.091949
C9	H22	1.094125
C9	C10	1.518457
C10	H25	1.091140
C10	H24	1.091599
C10	H23	1.090550
C11	C13	1.390848
C11	C14	1.385389
C12	H27	1.092094
C12	H26	1.089312
C12	C15	1.507221
C13	C16	1.384867
C14	H28	1.081501
C14	C17	1.385272
C15	H31	1.090838
C15	H30	1.089976
C15	H29	1.090203
C16	C18	1.385702
C16	H32	1.081357
C17	C18	1.384953
C17	H33	1.081144

Solvation input


CPCM Dielectric	-0.01448908Eh
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	-2637.00876209	Eh
Nuclear Repulsion	2144.65146005	Eh
Electronic Energy	-4781.66022213	Eh
One Electron Energy	-7901.44246824	Eh
Two Electron Energy	3119.78224611	Eh
Potential Energy	-5268.03412941	Eh
Kinetic Energy	2631.02536732	Eh
Virial Ratio	2.00227417
Dispersion correction	-0.018280863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.10532	-38.01286	1.09246
y	-14.25759	13.33854	-0.91905
z	5.18661	-5.16889	0.01772
μ [Debye]			3.62903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00876209	Eh
Final Single Point Energy	-2637.02704295
CPCM Dielectric	-0.01448908	Eh
Nuclear Repulsion	2144.65146005	Eh
Dispersion correction	-0.018280863	Eh

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