Prothiofos_CONF183_water

Title:	Prothiofos_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393930
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_CONF183_water
Cl	-0.725400	0.454476	-2.645017
Cl	-4.905216	-0.866840	0.446259
S	2.298030	-0.871182	-1.113289
S	1.886525	-0.045938	2.171404
P	1.878094	0.545926	0.341667
O	0.498958	1.315152	-0.121397
O	2.915477	1.669719	-0.097069
C	1.826480	-2.430704	-0.286519
C	0.332048	-2.670443	-0.198866
C	0.036707	-4.022022	0.433238
C	-0.751395	0.788905	0.033142
C	3.339881	2.719731	0.805282
C	-1.446804	0.346191	-1.087372
C	-1.358571	0.739072	1.278489
C	2.254419	3.725439	1.097643
C	-2.728885	-0.164475	-0.966208
C	-2.638236	0.228173	1.414901
C	-3.307207	-0.226522	0.290353
H	2.302990	-2.455638	0.693905
H	2.307234	-3.193714	-0.902375
H	-0.135978	-1.885988	0.399061
H	-0.108254	-2.612876	-1.196189
H	0.440298	-4.081911	1.445115
H	-1.038045	-4.192657	0.495799
H	0.468873	-4.838906	-0.146694
H	3.715586	2.266186	1.724108
H	4.177959	3.189255	0.294453
H	-0.832758	1.111660	2.146236
H	1.848682	4.158935	0.184110
H	1.437061	3.299944	1.679677
H	2.685723	4.534812	1.687298
H	-3.262094	-0.506678	-1.842162
H	-3.103011	0.191839	2.390093

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	1.720002
Cl2	C18	1.728568
S3	C8	1.827024
S3	P5	2.073991
S4	P5	1.923099
P5	O7	1.591089
P5	O6	1.645647
O6	C11	1.365357
O7	C12	1.448061
C8	H20	1.092056
C8	H19	1.090374
C8	C9	1.516075
C9	H21	1.091758
C9	H22	1.091711
C9	C10	1.521035
C10	H23	1.091040
C10	H24	1.090010
C10	H25	1.091049
C11	C14	1.386375
C11	C13	1.391093
C12	C15	1.508360
C12	H27	1.088014
C12	H26	1.091375
C13	C16	1.385349
C14	C17	1.384619
C14	H28	1.080873
C15	H31	1.090321
C15	H30	1.089901
C15	H29	1.089534
C16	C18	1.384649
C16	H32	1.081069
C17	H33	1.080896
C17	C18	1.385236

Solvation input


CPCM Dielectric	-0.01587506Eh
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	-2636.99540987	Eh
Nuclear Repulsion	2176.69610939	Eh
Electronic Energy	-4813.69151926	Eh
One Electron Energy	-7965.51175873	Eh
Two Electron Energy	3151.82023947	Eh
Potential Energy	-5268.02050533	Eh
Kinetic Energy	2631.02509546	Eh
Virial Ratio	2.00226920
Dispersion correction	-0.019811049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.88795	-15.79420	0.09375
y	-4.68978	4.77345	0.08367
z	10.92345	-10.57337	0.35008
μ [Debye]			0.94543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99540987	Eh
Final Single Point Energy	-2637.01522092
CPCM Dielectric	-0.01587506	Eh
Nuclear Repulsion	2176.69610939	Eh
Dispersion correction	-0.019811049	Eh

Report data

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