Prothiofos_CONF74_water

Title:	Prothiofos_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393767
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_CONF74_water
Cl	-1.656708	-0.016052	2.567763
Cl	-4.772591	-0.615566	-1.761156
S	1.840582	-1.162450	-0.828187
S	3.027716	0.750861	1.738608
P	1.843751	0.615931	0.235250
O	0.314575	0.937542	0.694858
O	2.002929	1.694453	-0.931478
C	2.126097	-2.390973	0.499111
C	0.948838	-2.601214	1.432122
C	-0.315709	-3.084582	0.744064
C	-0.840855	0.575048	0.065413
C	3.281465	1.995518	-1.533332
C	-1.881715	0.112387	0.865592
C	-1.032954	0.678289	-1.303941
C	3.260489	3.430423	-1.988670
C	-3.098176	-0.249284	0.312763
C	-2.241128	0.308228	-1.871334
C	-3.262061	-0.153948	-1.058970
H	3.022992	-2.092554	1.040799
H	2.361232	-3.305731	-0.048008
H	1.268447	-3.341604	2.170650
H	0.754836	-1.685292	1.994171
H	-0.664189	-2.380217	-0.012265
H	-0.152407	-4.044464	0.251464
H	-1.122584	-3.214673	1.465085
H	4.079232	1.829726	-0.806364
H	3.434827	1.313916	-2.370734
H	-0.252100	1.060704	-1.945888
H	3.132238	4.112371	-1.148461
H	4.209652	3.664854	-2.469985
H	2.465732	3.611279	-2.712330
H	-3.898098	-0.606005	0.946514
H	-2.376337	0.389902	-2.940526

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	1.721775
Cl2	C18	1.728542
S3	C8	1.830985
S3	P5	2.072088
S4	P5	1.918349
P5	O7	1.596810
P5	O6	1.628819
O6	C11	1.364779
O7	C12	1.444826
C8	H19	1.089450
C8	H20	1.091517
C8	C9	1.516789
C9	H22	1.091993
C9	H21	1.093504
C9	C10	1.518601
C10	H25	1.089882
C10	H23	1.090689
C10	H24	1.091190
C11	C14	1.386611
C11	C13	1.392024
C12	H27	1.090570
C12	H26	1.091971
C12	C15	1.505565
C13	C16	1.384270
C14	C17	1.385123
C14	H28	1.080773
C15	H30	1.089740
C15	H31	1.089969
C15	H29	1.089703
C16	H32	1.081095
C16	C18	1.384774
C17	H33	1.080798
C17	C18	1.384141

Solvation input


CPCM Dielectric	-0.01845697Eh
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	-2636.99794723	Eh
Nuclear Repulsion	2162.46701865	Eh
Electronic Energy	-4799.46496587	Eh
One Electron Energy	-7936.72272434	Eh
Two Electron Energy	3137.25775847	Eh
Potential Energy	-5268.00984447	Eh
Kinetic Energy	2631.01189725	Eh
Virial Ratio	2.00227519
Dispersion correction	-0.019986396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.07226	-21.63525	0.43701
y	-4.17997	3.47637	-0.70360
z	-7.76087	5.95605	-1.80482
μ [Debye]			5.04751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99794723	Eh
Final Single Point Energy	-2637.01793363
CPCM Dielectric	-0.01845697	Eh
Nuclear Repulsion	2162.46701865	Eh
Dispersion correction	-0.019986396	Eh

Report data

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