Prothiofos_CONF79_water

Title:	Prothiofos_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393763
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_CONF79_water
Cl	-0.961272	2.630512	-0.465643
Cl	-5.374407	-0.350869	0.219814
S	2.923587	-1.225362	-0.435921
S	0.964607	0.339036	1.876715
P	1.531327	0.233271	0.046601
O	0.329704	0.029157	-1.045061
O	2.207097	1.507348	-0.637954
C	2.625490	-2.493987	0.846915
C	1.332237	-3.270590	0.695102
C	1.180681	-3.975809	-0.640283
C	-0.992049	-0.053714	-0.705702
C	3.275557	2.206278	0.037959
C	-1.728945	1.091520	-0.424848
C	-1.616907	-1.288943	-0.697858
C	4.056449	2.981406	-0.989538
C	-3.081680	1.007540	-0.138361
C	-2.968721	-1.389765	-0.416442
C	-3.686373	-0.238838	-0.134223
H	2.689693	-2.006422	1.819334
H	3.490200	-3.153686	0.753287
H	1.315871	-4.005481	1.504610
H	0.482990	-2.607714	0.875277
H	1.125338	-3.266806	-1.467275
H	2.021197	-4.644982	-0.832822
H	0.270021	-4.574580	-0.659309
H	2.835686	2.868833	0.784509
H	3.924025	1.495541	0.556119
H	-1.044197	-2.177505	-0.928236
H	4.849290	3.535870	-0.487759
H	4.520336	2.319792	-1.720807
H	3.427539	3.700499	-1.514296
H	-3.648832	1.902410	0.077674
H	-3.448904	-2.358058	-0.416486

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	1.720315
Cl2	C18	1.728396
S3	P5	2.073361
S3	C8	1.828644
S4	P5	1.918769
P5	O7	1.596419
P5	O6	1.636242
O6	C11	1.367137
O7	C12	1.444634
C8	H20	1.091647
C8	H19	1.089697
C8	C9	1.516134
C9	C10	1.517747
C9	H21	1.093451
C9	H22	1.092286
C10	H24	1.091481
C10	H25	1.090041
C10	H23	1.090717
C11	C13	1.390488
C11	C14	1.384305
C12	H27	1.092771
C12	H26	1.090781
C12	C15	1.505445
C13	C16	1.385287
C14	H28	1.081949
C14	C17	1.384471
C15	H30	1.089807
C15	H31	1.089951
C15	H29	1.089867
C16	C18	1.385326
C16	H32	1.081261
C17	C18	1.385390
C17	H33	1.080818

Solvation input


CPCM Dielectric	-0.01882079Eh
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	-2636.99688303	Eh
Nuclear Repulsion	2150.95170181	Eh
Electronic Energy	-4787.94858484	Eh
One Electron Energy	-7914.27868656	Eh
Two Electron Energy	3126.33010172	Eh
Potential Energy	-5268.02924597	Eh
Kinetic Energy	2631.03236294	Eh
Virial Ratio	2.00226699
Dispersion correction	-0.018502726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.70982	-27.59429	1.11553
y	-15.57132	14.42100	-1.15032
z	-0.71023	0.61366	-0.09657
μ [Debye]			4.08033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99688303	Eh
Final Single Point Energy	-2637.01538576
CPCM Dielectric	-0.01882079	Eh
Nuclear Repulsion	2150.95170181	Eh
Dispersion correction	-0.018502726	Eh

Report data

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