Prothiofos_CONF645_water

Title:	Prothiofos_CONF645_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393786
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_CONF645_water
Cl	-0.637017	-0.668939	-2.240972
Cl	-4.834269	2.211561	-0.540392
S	2.569144	-1.990978	0.972937
S	1.373154	0.500962	2.766437
P	1.320716	-0.355806	1.046931
O	-0.108915	-1.044878	0.633494
O	1.624873	0.567014	-0.216596
C	2.268481	-2.751072	-0.673126
C	3.009276	-2.104014	-1.828074
C	4.520810	-2.142201	-1.685286
C	-1.202602	-0.262705	0.366882
C	1.873406	1.989493	-0.151132
C	-1.566867	-0.011175	-0.950771
C	-1.969516	0.247845	1.401629
C	0.604463	2.777479	-0.350432
C	-2.687622	0.750669	-1.238259
C	-3.092249	1.011017	1.129469
C	-3.435047	1.260426	-0.189315
H	1.195179	-2.794574	-0.848008
H	2.606186	-3.779402	-0.529971
H	2.713249	-2.651110	-2.727529
H	2.666272	-1.079360	-1.971403
H	4.881837	-3.167413	-1.585214
H	5.004098	-1.704576	-2.558767
H	4.858510	-1.583848	-0.811114
H	2.344624	2.237035	0.800853
H	2.591341	2.188761	-0.944633
H	-1.697018	0.034263	2.425987
H	0.133152	2.547197	-1.305666
H	-0.114909	2.597040	0.449371
H	0.847734	3.840681	-0.345927
H	-2.966816	0.941465	-2.265254
H	-3.688960	1.402838	1.941167

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	1.721015
Cl2	C18	1.727928
S3	C8	1.837842
S3	P5	2.058600
S4	P5	1.921849
P5	O7	1.593929
P5	O6	1.639999
O6	C11	1.370776
O7	C12	1.445511
C8	H19	1.088326
C8	H20	1.091788
C8	C9	1.517025
C9	C10	1.518743
C9	H21	1.093602
C9	H22	1.090005
C10	H25	1.090860
C10	H23	1.091519
C10	H24	1.089978
C11	C14	1.385467
C11	C13	1.390024
C12	H26	1.090687
C12	H27	1.088477
C12	C15	1.506937
C13	C16	1.385333
C14	C17	1.384569
C14	H28	1.081287
C15	H31	1.090688
C15	H29	1.089787
C15	H30	1.090752
C16	H32	1.081236
C16	C18	1.385200
C17	C18	1.385246
C17	H33	1.080945

Solvation input


CPCM Dielectric	-0.01677021Eh
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	-2636.99665346	Eh
Nuclear Repulsion	2173.02148413	Eh
Electronic Energy	-4810.01813759	Eh
One Electron Energy	-7957.69887764	Eh
Two Electron Energy	3147.68074005	Eh
Potential Energy	-5268.00800197	Eh
Kinetic Energy	2631.01134851	Eh
Virial Ratio	2.00227491
Dispersion correction	-0.020499785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.15593	-26.08046	0.07548
y	-2.52060	2.64776	0.12716
z	-6.94360	5.29493	-1.64867
μ [Debye]			4.20740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99665346	Eh
Final Single Point Energy	-2637.01715325
CPCM Dielectric	-0.01677021	Eh
Nuclear Repulsion	2173.02148413	Eh
Dispersion correction	-0.020499785	Eh

Report data

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