Prothiofos_CONF325_water

Title:	Prothiofos_CONF325_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393879
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_CONF325_water
Cl	-0.636784	0.671503	-2.574964
Cl	-4.780044	-1.366968	0.159371
S	2.039382	-0.917369	-0.799321
S	1.843878	0.231915	2.409917
P	1.760597	0.645278	0.533183
O	0.377875	1.405234	0.072345
O	2.813231	1.689872	-0.043433
C	1.785971	-2.395776	0.251356
C	0.331864	-2.776259	0.452094
C	-0.380663	-3.169465	-0.830252
C	-0.832961	0.771016	0.114064
C	3.008285	2.989449	0.568905
C	-1.419290	0.354979	-1.077448
C	-1.495702	0.562971	1.313384
C	4.467357	3.346895	0.477674
C	-2.642172	-0.296678	-1.070943
C	-2.716959	-0.088916	1.334507
C	-3.269815	-0.526301	0.141817
H	2.300563	-2.229916	1.196965
H	2.325562	-3.181156	-0.281351
H	0.322587	-3.618999	1.149164
H	-0.198989	-1.963990	0.953653
H	-1.417398	-3.442612	-0.632290
H	-0.388625	-2.355174	-1.556072
H	0.104688	-4.026688	-1.300944
H	2.385892	3.707697	0.034769
H	2.683449	2.964031	1.611035
H	-1.057679	0.913814	2.237342
H	4.615492	4.337333	0.908891
H	5.086178	2.642512	1.033762
H	4.811469	3.378851	-0.556208
H	-3.087838	-0.625667	-1.999438
H	-3.223357	-0.252448	2.275427

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	1.719028
Cl2	C18	1.728531
S3	C8	1.831346
S3	P5	2.072475
S4	P5	1.923522
P5	O7	1.591132
P5	O6	1.643723
O6	C11	1.367515
O7	C12	1.449795
C8	C9	1.516407
C8	H20	1.091676
C8	H19	1.089262
C9	H21	1.093711
C9	H22	1.092313
C9	C10	1.518788
C10	H23	1.090237
C10	H25	1.091764
C10	H24	1.090847
C11	C14	1.385957
C11	C13	1.391607
C12	H27	1.091879
C12	C15	1.504986
C12	H26	1.090208
C13	C16	1.385691
C14	C17	1.384511
C14	H28	1.081043
C15	H31	1.090113
C15	H29	1.090348
C15	H30	1.090105
C16	H32	1.081182
C16	C18	1.384720
C17	H33	1.080977
C17	C18	1.385448

Solvation input


CPCM Dielectric	-0.01596986Eh
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	-2636.99644046	Eh
Nuclear Repulsion	2183.46879304	Eh
Electronic Energy	-4820.46523351	Eh
One Electron Energy	-7979.01432140	Eh
Two Electron Energy	3158.54908789	Eh
Potential Energy	-5268.01572686	Eh
Kinetic Energy	2631.01928639	Eh
Virial Ratio	2.00227180
Dispersion correction	-0.020347350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.48310	-19.46757	0.01553
y	-3.22949	3.22542	-0.00407
z	7.23174	-7.01985	0.21189
μ [Debye]			0.54013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99644046	Eh
Final Single Point Energy	-2637.01678781
CPCM Dielectric	-0.01596986	Eh
Nuclear Repulsion	2183.46879304	Eh
Dispersion correction	-0.020347350	Eh

Report data

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