Prothiofos_CONF282_water

Title:	Prothiofos_CONF282_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393896
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_CONF282_water
Cl	-0.560365	1.793161	-2.046594
Cl	-5.202068	-0.403066	-0.467464
S	1.558163	-0.831735	-0.959915
S	1.707655	-0.818564	2.456883
P	1.612847	0.208547	0.838698
O	0.314747	1.188132	0.654329
O	2.765331	1.300297	0.787067
C	2.523405	-2.335073	-0.545416
C	1.642279	-3.495250	-0.125377
C	2.486518	-4.713470	0.221239
C	-0.956448	0.755583	0.406018
C	3.016418	2.178628	-0.333841
C	-1.511704	1.012059	-0.842905
C	-1.716401	0.133614	1.382386
C	2.542662	3.579156	-0.038911
C	-2.821054	0.659629	-1.120531
C	-3.026809	-0.228653	1.117500
C	-3.565266	0.036970	-0.131229
H	3.259265	-2.086442	0.218977
H	3.073872	-2.566912	-1.458162
H	1.040129	-3.201597	0.735496
H	0.949262	-3.737013	-0.934037
H	3.157132	-4.503913	1.056190
H	1.856681	-5.556441	0.505457
H	3.098261	-5.028858	-0.625533
H	4.094525	2.154502	-0.483903
H	2.552738	1.788627	-1.241878
H	-1.291263	-0.052152	2.359494
H	2.853627	4.230856	-0.855210
H	1.458327	3.638537	0.039947
H	2.984017	3.964755	0.879967
H	-3.247139	0.867453	-2.092251
H	-3.618666	-0.707426	1.884828

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	1.721637
Cl2	C18	1.727949
S3	P5	2.078506
S3	C8	1.833992
S4	P5	1.918976
P5	O7	1.588333
P5	O6	1.636656
O6	C11	1.365538
O7	C12	1.446010
C8	H19	1.089772
C8	H20	1.090811
C8	C9	1.516188
C9	C10	1.522150
C9	H21	1.090834
C9	H22	1.092086
C10	H23	1.091229
C10	H24	1.089988
C10	H25	1.091202
C11	C14	1.384799
C11	C13	1.390647
C12	C15	1.507616
C12	H26	1.088768
C12	H27	1.091619
C13	C16	1.384081
C14	C17	1.385125
C14	H28	1.081661
C15	H31	1.089870
C15	H29	1.089842
C15	H30	1.088819
C16	H32	1.081193
C16	C18	1.385740
C17	H33	1.080884
C17	C18	1.385574

Solvation input


CPCM Dielectric	-0.01711733Eh
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	-2636.99614312	Eh
Nuclear Repulsion	2140.44877016	Eh
Electronic Energy	-4777.44491328	Eh
One Electron Energy	-7892.87118919	Eh
Two Electron Energy	3115.42627591	Eh
Potential Energy	-5268.01419182	Eh
Kinetic Energy	2631.01804871	Eh
Virial Ratio	2.00227216
Dispersion correction	-0.017904543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.92799	-26.41851	0.50947
y	-12.17907	12.11389	-0.06518
z	2.35787	-3.69163	-1.33376
μ [Debye]			3.63284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99614312	Eh
Final Single Point Energy	-2637.01404766
CPCM Dielectric	-0.01711733	Eh
Nuclear Repulsion	2140.44877016	Eh
Dispersion correction	-0.017904543	Eh

Report data

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