Prothiofos_CONF59_water

Title:	Prothiofos_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393800
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_CONF59_water
Cl	-0.740423	0.805170	-2.567633
Cl	-5.268615	1.224230	0.284026
S	3.068883	-0.822346	-0.552872
S	1.439615	-0.321797	2.402884
P	1.450278	-0.080953	0.494877
O	0.202392	-0.784770	-0.301738
O	1.324820	1.412497	-0.047890
C	3.426039	-2.360400	0.372263
C	2.387212	-3.454198	0.213830
C	2.125376	-3.862633	-1.226109
C	-1.074321	-0.313303	-0.138055
C	1.776456	2.560081	0.703281
C	-1.642089	0.461720	-1.143604
C	-1.815808	-0.628293	0.988327
C	3.278633	2.695532	0.695957
C	-2.937329	0.936282	-1.021681
C	-3.112324	-0.160426	1.124096
C	-3.655931	0.626007	0.121423
H	3.577880	-2.092807	1.418004
H	4.390306	-2.677095	-0.029303
H	2.757860	-4.313971	0.778117
H	1.455923	-3.156869	0.700977
H	1.655559	-3.060592	-1.796576
H	3.052855	-4.132881	-1.734719
H	1.461732	-4.726270	-1.267642
H	1.303703	3.409635	0.214592
H	1.390290	2.498885	1.722123
H	-1.384050	-1.253277	1.757871
H	3.673949	2.736262	-0.318894
H	3.548901	3.624533	1.198436
H	3.766329	1.879041	1.229158
H	-3.371592	1.541389	-1.805660
H	-3.685846	-0.410399	2.005591

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	1.720122
Cl2	C18	1.727733
S3	P5	2.065750
S3	C8	1.830040
S4	P5	1.923177
P5	O6	1.639260
P5	O7	1.593966
O6	C11	1.370792
O7	C12	1.444016
C8	H19	1.090062
C8	H20	1.091495
C8	C9	1.516792
C9	H21	1.093165
C9	H22	1.092253
C9	C10	1.519474
C10	H24	1.091758
C10	H23	1.090610
C10	H25	1.089962
C11	C13	1.390737
C11	C14	1.384831
C12	C15	1.508289
C12	H26	1.088143
C12	H27	1.091287
C13	C16	1.384818
C14	C17	1.385022
C14	H28	1.081304
C15	H29	1.089888
C15	H30	1.090217
C15	H31	1.090325
C16	C18	1.385405
C16	H32	1.081370
C17	C18	1.385402
C17	H33	1.080947

Solvation input


CPCM Dielectric	-0.01574503Eh
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	-2636.99641133	Eh
Nuclear Repulsion	2146.82167074	Eh
Electronic Energy	-4783.81808207	Eh
One Electron Energy	-7906.09606335	Eh
Two Electron Energy	3122.27798129	Eh
Potential Energy	-5268.02870178	Eh
Kinetic Energy	2631.03229045	Eh
Virial Ratio	2.00226684
Dispersion correction	-0.018138106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.50275	-27.74890	0.75385
y	-11.83061	11.71900	-0.11162
z	6.37012	-6.12933	0.24079
μ [Debye]			2.03142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99641133	Eh
Final Single Point Energy	-2637.01454943
CPCM Dielectric	-0.01574503	Eh
Nuclear Repulsion	2146.82167074	Eh
Dispersion correction	-0.018138106	Eh

Report data

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