Prothiofos_CONF131_octanol

Title:	Prothiofos_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394266
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_CONF131_octanol
Cl	-1.221484	2.984584	-1.126416
Cl	-5.314486	-0.197195	0.270940
S	1.997259	-1.661536	-1.039778
S	1.477963	-0.161118	2.014936
P	1.685367	0.026569	0.114761
O	0.401324	0.649373	-0.683919
O	2.820694	1.021348	-0.390405
C	3.160867	-2.618443	0.010988
C	2.467675	-3.621810	0.914562
C	1.754569	-4.733027	0.163299
C	-0.909277	0.401321	-0.415907
C	3.287017	2.146764	0.388739
C	-1.805580	1.449252	-0.609952
C	-1.390202	-0.832478	-0.003042
C	2.310032	3.295235	0.393673
C	-3.163118	1.270929	-0.405990
C	-2.745129	-1.020679	0.213765
C	-3.620713	0.032003	0.010855
H	3.778030	-1.920632	0.575582
H	3.820383	-3.118833	-0.699989
H	3.239275	-4.054263	1.558138
H	1.773589	-3.099522	1.575253
H	2.449711	-5.306046	-0.453833
H	1.281379	-5.427643	0.858360
H	0.970480	-4.344830	-0.490110
H	3.510152	1.813827	1.404109
H	4.224373	2.432126	-0.085309
H	-0.718005	-1.668427	0.137491
H	2.060254	3.615479	-0.617382
H	1.389702	3.051072	0.923861
H	2.771058	4.139510	0.907746
H	-3.847334	2.092537	-0.567474
H	-3.104727	-1.988431	0.534250

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	1.721960
Cl2	C18	1.728885
S3	P5	2.068800
S3	C8	1.836781
S4	P5	1.920653
P5	O7	1.591774
P5	O6	1.635402
O6	C11	1.360528
O7	C12	1.446058
C8	H19	1.089310
C8	H20	1.091256
C8	C9	1.517797
C9	H21	1.093879
C9	H22	1.091354
C9	C10	1.519118
C10	H23	1.091982
C10	H25	1.091987
C10	H24	1.090647
C11	C13	1.392542
C11	C14	1.387086
C12	H26	1.091610
C12	C15	1.507816
C12	H27	1.088480
C13	C16	1.384308
C14	H28	1.081854
C14	C17	1.385010
C15	H31	1.090695
C15	H29	1.089577
C15	H30	1.089827
C16	C18	1.384951
C16	H32	1.081327
C17	C18	1.384182
C17	H33	1.081002

Solvation input


CPCM Dielectric	-0.01444089Eh
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	-2637.00932357	Eh
Nuclear Repulsion	2117.31495002	Eh
Electronic Energy	-4754.32427360	Eh
One Electron Energy	-7846.68202152	Eh
Two Electron Energy	3092.35774793	Eh
Potential Energy	-5268.01848175	Eh
Kinetic Energy	2631.00915818	Eh
Virial Ratio	2.00228056
Dispersion correction	-0.017889267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.37196	-28.00432	1.36764
y	-16.71727	16.08447	-0.63280
z	6.19286	-6.18902	0.00384
μ [Debye]			3.83035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00932357	Eh
Final Single Point Energy	-2637.02721284
CPCM Dielectric	-0.01444089	Eh
Nuclear Repulsion	2117.31495002	Eh
Dispersion correction	-0.017889267	Eh

Report data

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