Prothiofos_CONF302_water

Title:	Prothiofos_CONF302_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393888
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_CONF302_water
Cl	-0.999314	2.789299	0.543005
Cl	-5.207861	-0.493767	0.038655
S	1.989311	-1.705613	-0.929471
S	1.343359	0.183940	1.861612
P	1.663041	0.132075	-0.030038
O	0.441092	0.701970	-0.966655
O	2.870902	1.003335	-0.590904
C	2.936447	-2.582194	0.377168
C	2.064873	-3.442371	1.270810
C	1.396723	-4.597117	0.545280
C	-0.869495	0.397841	-0.706636
C	3.278840	2.274819	-0.034629
C	-1.664831	1.304045	-0.012994
C	-1.427996	-0.780733	-1.174435
C	2.642502	3.430601	-0.764060
C	-3.005089	1.037146	0.214807
C	-2.764374	-1.063909	-0.949319
C	-3.538876	-0.153001	-0.250620
H	3.502486	-1.847539	0.948089
H	3.659796	-3.187602	-0.170682
H	2.711938	-3.833137	2.060969
H	1.319733	-2.816027	1.763949
H	0.809066	-5.200592	1.237154
H	0.719309	-4.248611	-0.236450
H	2.134815	-5.252248	0.079276
H	3.046690	2.301204	1.031491
H	4.361954	2.293831	-0.141720
H	-0.820807	-1.480441	-1.732383
H	3.055457	4.360398	-0.371769
H	2.852819	3.397010	-1.832764
H	1.563563	3.460346	-0.620191
H	-3.617600	1.749682	0.749626
H	-3.189758	-1.985907	-1.319501

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	1.719892
Cl2	C18	1.727806
S3	C8	1.836509
S3	P5	2.071842
S4	P5	1.919173
P5	O7	1.591412
P5	O6	1.641704
O6	C11	1.370307
O7	C12	1.446557
C8	H19	1.089068
C8	C9	1.515962
C8	H20	1.090822
C9	C10	1.518636
C9	H21	1.093500
C9	H22	1.091204
C10	H25	1.091392
C10	H24	1.091535
C10	H23	1.090052
C11	C13	1.391008
C11	C14	1.385567
C12	H27	1.088561
C12	H26	1.091422
C12	C15	1.507590
C13	C16	1.385431
C14	H28	1.081469
C14	C17	1.384475
C15	H29	1.090388
C15	H30	1.089720
C15	H31	1.088895
C16	C18	1.384919
C16	H32	1.081161
C17	C18	1.384842
C17	H33	1.080771

Solvation input


CPCM Dielectric	-0.01658245Eh
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	-2636.99524066	Eh
Nuclear Repulsion	2138.70948352	Eh
Electronic Energy	-4775.70472418	Eh
One Electron Energy	-7889.90150567	Eh
Two Electron Energy	3114.19678149	Eh
Potential Energy	-5268.01810537	Eh
Kinetic Energy	2631.02286471	Eh
Virial Ratio	2.00226998
Dispersion correction	-0.017807515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.47553	-26.37215	1.10338
y	-14.70333	14.08465	-0.61868
z	0.30081	-0.76466	-0.46385
μ [Debye]			3.42470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99524066	Eh
Final Single Point Energy	-2637.01304818
CPCM Dielectric	-0.01658245	Eh
Nuclear Repulsion	2138.70948352	Eh
Dispersion correction	-0.017807515	Eh

Report data

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