Prothiofos_CONF296_octanol

Title:	Prothiofos_CONF296_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394189
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_CONF296_octanol
Cl	-1.460734	-1.765731	1.362124
Cl	-5.084481	0.705566	-1.729410
S	1.379918	-0.906698	-1.003004
S	2.857324	0.421002	1.785026
P	1.511900	0.596836	0.431539
O	0.038629	0.733786	1.116154
O	1.494970	1.924745	-0.456043
C	2.481965	-2.207654	-0.340362
C	1.868250	-3.070628	0.744262
C	2.855817	-4.132260	1.207384
C	-1.132703	0.734622	0.408507
C	2.554260	2.287693	-1.364189
C	-1.948531	-0.391784	0.450566
C	-1.557922	1.858059	-0.284052
C	3.602722	3.138243	-0.691108
C	-3.169010	-0.407533	-0.204818
C	-2.775102	1.856289	-0.943777
C	-3.565186	0.719251	-0.905754
H	3.403195	-1.729511	-0.006943
H	2.725388	-2.803388	-1.222854
H	1.577250	-2.446638	1.590557
H	0.959044	-3.542386	0.367293
H	3.165653	-4.779984	0.385049
H	3.754439	-3.681192	1.631853
H	2.411701	-4.766340	1.975411
H	2.995383	1.390367	-1.805259
H	2.061329	2.837207	-2.165312
H	-0.949871	2.751534	-0.291990
H	4.307018	3.489812	-1.446036
H	3.161024	4.013647	-0.214527
H	4.163745	2.579329	0.056476
H	-3.796159	-1.287602	-0.165820
H	-3.099449	2.739432	-1.476596

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	1.719481
Cl2	C18	1.728252
S3	P5	2.082294
S3	C8	1.829232
S4	P5	1.916510
P5	O6	1.630331
P5	O7	1.597320
O6	C11	1.368497
O7	C12	1.441720
C8	C9	1.515843
C8	H20	1.092221
C8	H19	1.090162
C9	H21	1.090990
C9	C10	1.522115
C9	H22	1.091475
C10	H24	1.091402
C10	H25	1.090487
C10	H23	1.091687
C11	C14	1.386564
C11	C13	1.391451
C12	C15	1.508558
C12	H26	1.092852
C12	H27	1.089378
C13	C16	1.385404
C14	H28	1.080781
C14	C17	1.384474
C15	H31	1.089042
C15	H30	1.090210
C15	H29	1.090665
C16	C18	1.384886
C16	H32	1.081369
C17	C18	1.385112
C17	H33	1.081221

Solvation input


CPCM Dielectric	-0.01522237Eh
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	-2637.00952464	Eh
Nuclear Repulsion	2139.45593107	Eh
Electronic Energy	-4776.46545571	Eh
One Electron Energy	-7890.97526243	Eh
Two Electron Energy	3114.50980672	Eh
Potential Energy	-5268.01769947	Eh
Kinetic Energy	2631.00817483	Eh
Virial Ratio	2.00228101
Dispersion correction	-0.018139286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.73329	-32.24733	0.48596
y	-4.18726	4.32932	0.14206
z	-2.82692	1.08494	-1.74198
μ [Debye]			4.61100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00952464	Eh
Final Single Point Energy	-2637.02766393
CPCM Dielectric	-0.01522237	Eh
Nuclear Repulsion	2139.45593107	Eh
Dispersion correction	-0.018139286	Eh

Report data

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