Prothiofos_CONF176_water

Title:	Prothiofos_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393934
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_CONF176_water
Cl	-0.603343	1.510731	-2.189177
Cl	-4.839424	-1.359018	-0.563566
S	1.841390	-0.527330	-0.772584
S	1.596226	-0.369972	2.644810
P	1.563987	0.573127	0.974082
O	0.186636	1.402489	0.633709
O	2.591419	1.783777	0.958191
C	2.317417	-2.194887	-0.177888
C	1.268658	-3.239502	-0.515675
C	-0.084703	-3.005038	0.133174
C	-0.987310	0.748702	0.369472
C	2.843899	2.607574	-0.208539
C	-1.472293	0.717903	-0.933413
C	-1.713020	0.147617	1.384978
C	4.239611	2.365378	-0.718603
C	-2.661400	0.071597	-1.229357
C	-2.902882	-0.502376	1.104669
C	-3.359608	-0.542162	-0.202208
H	2.494653	-2.139010	0.895776
H	3.266980	-2.420678	-0.660509
H	1.158455	-3.315616	-1.599765
H	1.677314	-4.198478	-0.184673
H	0.004358	-2.885174	1.213585
H	-0.570015	-2.111997	-0.262613
H	-0.750854	-3.847096	-0.055291
H	2.102730	2.421830	-0.988599
H	2.715633	3.637457	0.121942
H	-1.352490	0.192945	2.402883
H	4.985814	2.555157	0.052459
H	4.362352	1.345961	-1.083241
H	4.435916	3.045101	-1.548056
H	-3.030625	0.049798	-2.245306
H	-3.461623	-0.970647	1.902389

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	1.720638
Cl2	C18	1.728493
S3	C8	1.833306
S3	P5	2.082979
S4	P5	1.918804
P5	O7	1.587937
P5	O6	1.643408
O6	C11	1.369455
O7	C12	1.450395
C8	H19	1.089628
C8	H20	1.088841
C8	C9	1.518294
C9	H21	1.092332
C9	H22	1.093708
C9	C10	1.519067
C10	H23	1.090682
C10	H25	1.090109
C10	H24	1.090732
C11	C14	1.385356
C11	C13	1.390563
C12	H27	1.089187
C12	C15	1.505602
C12	H26	1.091937
C13	C16	1.385377
C14	H28	1.080818
C14	C17	1.384498
C15	H30	1.089604
C15	H31	1.090207
C15	H29	1.089666
C16	H32	1.081182
C16	C18	1.385363
C17	H33	1.080660
C17	C18	1.384958

Solvation input


CPCM Dielectric	-0.01662920Eh
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	-2636.99417815	Eh
Nuclear Repulsion	2189.12596773	Eh
Electronic Energy	-4826.12014588	Eh
One Electron Energy	-7990.20728999	Eh
Two Electron Energy	3164.08714411	Eh
Potential Energy	-5268.02164532	Eh
Kinetic Energy	2631.02746717	Eh
Virial Ratio	2.00226783
Dispersion correction	-0.020176536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.82888	-22.39897	0.42991
y	-8.83065	8.56941	-0.26124
z	0.75700	-2.03982	-1.28282
μ [Debye]			3.50242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99417815	Eh
Final Single Point Energy	-2637.01435469
CPCM Dielectric	-0.0166292	Eh
Nuclear Repulsion	2189.12596773	Eh
Dispersion correction	-0.020176536	Eh

Report data

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