Prothiofos_CONF189_water

Title:	Prothiofos_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393928
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_CONF189_water
Cl	-1.468669	-2.043707	-1.424663
Cl	-5.295227	1.283557	0.338711
S	3.070746	-0.899202	-0.456088
S	1.270017	0.226987	2.215402
P	1.621878	0.347290	0.332090
O	0.344189	0.048612	-0.637221
O	2.036359	1.770380	-0.262369
C	2.960946	-2.351557	0.653453
C	1.740705	-3.227098	0.440262
C	1.656987	-3.849426	-0.941948
C	-0.949159	0.377206	-0.358946
C	3.073189	2.584591	0.323127
C	-1.928904	-0.546746	-0.709171
C	-1.325169	1.586217	0.206713
C	2.788140	4.022410	-0.022905
C	-3.270308	-0.272737	-0.504578
C	-2.663109	1.867708	0.428050
C	-3.623545	0.936303	0.071272
H	3.024771	-1.988432	1.679050
H	3.879440	-2.903438	0.444261
H	1.794021	-4.017115	1.194308
H	0.832888	-2.661612	0.661027
H	2.541768	-4.451945	-1.155498
H	0.786863	-4.501298	-1.020686
H	1.572496	-3.093706	-1.723301
H	3.090573	2.440982	1.405425
H	4.034932	2.262317	-0.079131
H	-0.582747	2.329223	0.465049
H	1.834492	4.347574	0.393284
H	3.571285	4.653626	0.396088
H	2.772745	4.180854	-1.101260
H	-4.021463	-0.997278	-0.787340
H	-2.945225	2.812376	0.871167

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	1.721812
Cl2	C18	1.728187
S3	P5	2.067410
S3	C8	1.830976
S4	P5	1.919673
P5	O7	1.596985
P5	O6	1.631337
O6	C11	1.363143
O7	C12	1.442485
C8	H20	1.091772
C8	H19	1.089854
C8	C9	1.516908
C9	C10	1.518159
C9	H21	1.093414
C9	H22	1.092082
C10	H23	1.091545
C10	H24	1.090070
C10	H25	1.090305
C11	C14	1.386745
C11	C13	1.391490
C12	H26	1.091922
C12	C15	1.506092
C12	H27	1.091156
C13	C16	1.384306
C14	C17	1.385031
C14	H28	1.081659
C15	H31	1.090042
C15	H29	1.090133
C15	H30	1.089635
C16	H32	1.081271
C16	C18	1.384976
C17	H33	1.080898
C17	C18	1.384645

Solvation input


CPCM Dielectric	-0.01671572Eh
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	-2636.99838264	Eh
Nuclear Repulsion	2127.37805145	Eh
Electronic Energy	-4764.37643409	Eh
One Electron Energy	-7866.96166857	Eh
Two Electron Energy	3102.58523448	Eh
Potential Energy	-5268.01564636	Eh
Kinetic Energy	2631.01726371	Eh
Virial Ratio	2.00227331
Dispersion correction	-0.018242234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.61025	-27.30296	1.30729
y	-0.83318	1.29141	0.45823
z	2.32005	-2.33281	-0.01277
μ [Debye]			3.52123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99838264	Eh
Final Single Point Energy	-2637.01662488
CPCM Dielectric	-0.01671572	Eh
Nuclear Repulsion	2127.37805145	Eh
Dispersion correction	-0.018242234	Eh

Report data

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