Prothiofos_CONF687_water

Title:	Prothiofos_CONF687_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393779
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_CONF687_water
Cl	-0.823318	2.679395	-0.793360
Cl	-5.200723	-0.359084	-0.130988
S	2.197809	-1.774538	1.188865
S	0.846867	0.968467	2.378642
P	1.611627	0.163244	0.814126
O	0.617459	0.152086	-0.491988
O	2.898484	0.817174	0.151492
C	2.965291	-2.346077	-0.381545
C	1.999578	-2.993752	-1.355952
C	1.335152	-4.248326	-0.816325
C	-0.734949	0.018956	-0.366254
C	2.975745	2.231471	-0.163687
C	-1.542480	1.141703	-0.507968
C	-1.314176	-1.218065	-0.138318
C	2.916772	2.450287	-1.652923
C	-2.921426	1.032475	-0.441797
C	-2.690934	-1.342392	-0.061701
C	-3.480606	-0.214471	-0.214677
H	3.716462	-3.064827	-0.048857
H	3.503467	-1.514077	-0.831892
H	1.248617	-2.271015	-1.678649
H	2.581498	-3.245571	-2.246797
H	0.723628	-4.041128	0.063408
H	0.684400	-4.696566	-1.566947
H	2.078393	-4.996131	-0.533884
H	2.183936	2.775766	0.354149
H	3.927359	2.567197	0.244922
H	-0.688814	-2.095238	-0.032254
H	3.075306	3.509747	-1.856514
H	3.697875	1.892802	-2.169512
H	1.950987	2.170287	-2.071111
H	-3.544030	1.908406	-0.560423
H	-3.134535	-2.312077	0.114810

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	1.721377
Cl2	C18	1.728213
S3	C8	1.838987
S3	P5	2.058892
S4	P5	1.918581
P5	O7	1.588304
P5	O6	1.641471
O6	C11	1.364749
O7	C12	1.451049
C8	H19	1.091577
C8	H20	1.088425
C8	C9	1.517087
C9	C10	1.518754
C9	H22	1.093457
C9	H21	1.091066
C10	H25	1.091509
C10	H24	1.089876
C10	H23	1.091248
C11	C13	1.390234
C11	C14	1.384803
C12	C15	1.506380
C12	H27	1.088688
C12	H26	1.091500
C13	C16	1.384847
C14	C17	1.384482
C14	H28	1.082478
C15	H29	1.090430
C15	H31	1.089046
C15	H30	1.089851
C16	C18	1.385330
C16	H32	1.081186
C17	C18	1.385348
C17	H33	1.080845

Solvation input


CPCM Dielectric	-0.02006059Eh
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	-2636.99861866	Eh
Nuclear Repulsion	2153.66459589	Eh
Electronic Energy	-4790.66321455	Eh
One Electron Energy	-7919.22508448	Eh
Two Electron Energy	3128.56186993	Eh
Potential Energy	-5268.01716027	Eh
Kinetic Energy	2631.01854160	Eh
Virial Ratio	2.00227291
Dispersion correction	-0.019515900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.05700	-25.87509	1.18192
y	-15.73130	14.77519	-0.95611
z	-12.08195	10.01510	-2.06685
μ [Debye]			6.52156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99861866	Eh
Final Single Point Energy	-2637.01813456
CPCM Dielectric	-0.02006059	Eh
Nuclear Repulsion	2153.66459589	Eh
Dispersion correction	-0.019515900	Eh

Report data

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