Prothiofos_CONF441_water

Title:	Prothiofos_CONF441_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393838
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_CONF441_water
Cl	-0.649684	-1.075633	-2.032004
Cl	-5.246424	1.367195	-0.723658
S	2.748394	-1.301808	1.244656
S	1.219140	1.205021	2.711635
P	1.263125	0.119380	1.126246
O	-0.041106	-0.818407	0.833466
O	1.332684	0.906766	-0.260553
C	2.527408	-2.368566	-0.229768
C	3.111432	-1.810730	-1.513289
C	2.968055	-2.819959	-2.643433
C	-1.244320	-0.268159	0.474739
C	2.024641	2.163681	-0.409830
C	-1.658240	-0.332322	-0.850649
C	-2.073570	0.298024	1.428525
C	3.524608	2.019500	-0.330588
C	-2.893177	0.169750	-1.226800
C	-3.310551	0.804599	1.066749
C	-3.704632	0.740381	-0.259515
H	1.471906	-2.616716	-0.332337
H	3.041358	-3.288847	0.056159
H	2.608346	-0.882275	-1.783306
H	4.164899	-1.568469	-1.360333
H	1.920600	-3.066009	-2.826617
H	3.381736	-2.426084	-3.571738
H	3.491102	-3.750120	-2.415732
H	1.718767	2.528131	-1.388510
H	1.656857	2.864304	0.341804
H	-1.760971	0.325631	2.463260
H	3.898241	1.280056	-1.038742
H	3.980871	2.978645	-0.576444
H	3.859381	1.743954	0.669785
H	-3.211471	0.115459	-2.258558
H	-3.955225	1.239514	1.817534

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	1.722004
Cl2	C18	1.727845
S3	C8	1.833230
S3	P5	2.059082
S4	P5	1.921981
P5	O6	1.632845
P5	O7	1.596254
O6	C11	1.370833
O7	C12	1.442541
C8	C9	1.516473
C8	H20	1.092161
C8	H19	1.089120
C9	H22	1.091732
C9	C10	1.521948
C9	H21	1.089969
C10	H24	1.089963
C10	H23	1.091448
C10	H25	1.091158
C11	C14	1.384892
C11	C13	1.390000
C12	H27	1.091371
C12	C15	1.508963
C12	H26	1.088208
C13	C16	1.385148
C14	C17	1.384782
C14	H28	1.081276
C15	H30	1.090220
C15	H31	1.090296
C15	H29	1.089890
C16	H32	1.081103
C16	C18	1.385539
C17	H33	1.080941
C17	C18	1.385063

Solvation input


CPCM Dielectric	-0.01683957Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99771003	Eh
Nuclear Repulsion	2153.23684301	Eh
Electronic Energy	-4790.23455303	Eh
One Electron Energy	-7918.26030153	Eh
Two Electron Energy	3128.02574850	Eh
Potential Energy	-5268.01357615	Eh
Kinetic Energy	2631.01586613	Eh
Virial Ratio	2.00227359
Dispersion correction	-0.019427211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.46291	-30.85793	0.60498
y	-4.46198	4.20918	-0.25279
z	-9.07263	7.44492	-1.62771
μ [Debye]			4.46036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99771003	Eh
Final Single Point Energy	-2637.01713724
CPCM Dielectric	-0.01683957	Eh
Nuclear Repulsion	2153.23684301	Eh
Dispersion correction	-0.019427211	Eh

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