Prothiofos_CONF194_water

Title:	Prothiofos_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393924
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_CONF194_water
Cl	-1.528419	-2.186060	-1.128573
Cl	-5.303041	1.322389	0.376245
S	3.056135	-0.880888	-0.491750
S	1.211691	0.266992	2.144706
P	1.577312	0.349984	0.261520
O	0.304305	0.008793	-0.703063
O	1.982648	1.768032	-0.354181
C	2.982732	-2.306563	0.653063
C	1.779442	-3.209408	0.465217
C	1.684848	-3.833689	-0.915264
C	-0.984766	0.354706	-0.411463
C	3.069832	2.541811	0.202928
C	-1.969216	-0.611169	-0.591925
C	-1.348318	1.622967	0.014506
C	2.656483	3.988206	0.257039
C	-3.303300	-0.319249	-0.360951
C	-2.676813	1.924931	0.261055
C	-3.642671	0.950773	0.072830
H	3.045662	-1.919046	1.669346
H	3.910358	-2.844598	0.448870
H	1.862349	-3.995774	1.220489
H	0.863822	-2.662537	0.699749
H	1.528781	-3.081881	-1.688953
H	2.595155	-4.382866	-1.161779
H	0.852494	-4.535260	-0.966911
H	3.322119	2.176017	1.200555
H	3.938554	2.399049	-0.439913
H	-0.603374	2.396201	0.142448
H	2.389356	4.366998	-0.729343
H	1.812987	4.135302	0.931209
H	3.491488	4.582767	0.627239
H	-4.058916	-1.077402	-0.512331
H	-2.946839	2.917035	0.593336

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	1.721213
Cl2	C18	1.728290
S3	P5	2.066248
S3	C8	1.829900
S4	P5	1.920145
P5	O7	1.598201
P5	O6	1.633211
O6	C11	1.366159
O7	C12	1.446054
C8	C9	1.516022
C8	H19	1.089477
C8	H20	1.091635
C9	H21	1.093472
C9	C10	1.518026
C9	H22	1.091986
C10	H24	1.091340
C10	H25	1.089808
C10	H23	1.090031
C11	C14	1.386400
C11	C13	1.390907
C12	C15	1.505272
C12	H27	1.090093
C12	H26	1.092114
C13	C16	1.385044
C14	H28	1.081296
C14	C17	1.384510
C15	H30	1.089783
C15	H31	1.089855
C15	H29	1.089858
C16	H32	1.081049
C16	C18	1.384303
C17	H33	1.080553
C17	C18	1.384664

Solvation input


CPCM Dielectric	-0.01685263Eh
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	-2636.99830762	Eh
Nuclear Repulsion	2133.02993421	Eh
Electronic Energy	-4770.02824183	Eh
One Electron Energy	-7878.30945840	Eh
Two Electron Energy	3108.28121657	Eh
Potential Energy	-5268.02332144	Eh
Kinetic Energy	2631.02501383	Eh
Virial Ratio	2.00227033
Dispersion correction	-0.018503447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.88331	-27.52482	1.35848
y	-0.56171	1.01926	0.45755
z	2.15651	-2.25254	-0.09603
μ [Debye]			3.65176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99830762	Eh
Final Single Point Energy	-2637.01681106
CPCM Dielectric	-0.01685263	Eh
Nuclear Repulsion	2133.02993421	Eh
Dispersion correction	-0.018503447	Eh

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