Prothiofos_CONF484_water

Title:	Prothiofos_CONF484_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393826
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_CONF484_water
Cl	-1.072830	2.880455	-0.154850
Cl	-5.369034	-0.294015	0.411916
S	2.048073	-1.664802	-1.067797
S	1.049150	0.192160	1.649134
P	1.457224	0.126939	-0.226719
O	0.200108	0.471963	-1.222269
O	2.547503	1.152448	-0.772525
C	3.267847	-2.243197	0.181552
C	2.665115	-3.164474	1.224194
C	2.128116	-4.465430	0.654064
C	-1.095311	0.272811	-0.827892
C	2.836630	2.408039	-0.109803
C	-1.819870	1.337655	-0.305515
C	-1.696518	-0.965779	-0.968458
C	4.051078	2.268728	0.770023
C	-3.141095	1.172189	0.075100
C	-3.017304	-1.147419	-0.593667
C	-3.723148	-0.076909	-0.068930
H	3.742662	-1.371694	0.633302
H	4.033705	-2.754948	-0.402569
H	3.455508	-3.380999	1.948303
H	1.883335	-2.634608	1.770979
H	1.307016	-4.294462	-0.044251
H	2.906420	-5.018083	0.124947
H	1.748478	-5.108362	1.448433
H	3.006656	3.122523	-0.913660
H	1.971857	2.746569	0.462308
H	-1.135136	-1.793949	-1.381055
H	4.292870	3.240260	1.201966
H	3.872612	1.572494	1.589253
H	4.918162	1.929514	0.203193
H	-3.700168	2.003418	0.482021
H	-3.481738	-2.116671	-0.707766

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	1.720756
Cl2	C18	1.728377
S3	C8	1.839365
S3	P5	2.065636
S4	P5	1.920834
P5	O6	1.640275
P5	O7	1.593198
O6	C11	1.368687
O7	C12	1.448897
C8	H19	1.090433
C8	H20	1.090699
C8	C9	1.516291
C9	H22	1.091289
C9	H21	1.093590
C9	C10	1.518520
C10	H24	1.091397
C10	H23	1.091366
C10	H25	1.090187
C11	C13	1.389876
C11	C14	1.383949
C12	H27	1.090755
C12	H26	1.088844
C12	C15	1.506116
C13	C16	1.384876
C14	H28	1.082244
C14	C17	1.384896
C15	H29	1.090373
C15	H30	1.089830
C15	H31	1.090045
C16	H32	1.081244
C16	C18	1.385560
C17	C18	1.385481
C17	H33	1.080818

Solvation input


CPCM Dielectric	-0.01719747Eh
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	-2636.99543812	Eh
Nuclear Repulsion	2132.27308591	Eh
Electronic Energy	-4769.26852402	Eh
One Electron Energy	-7877.03489938	Eh
Two Electron Energy	3107.76637535	Eh
Potential Energy	-5268.02323735	Eh
Kinetic Energy	2631.02779924	Eh
Virial Ratio	2.00226818
Dispersion correction	-0.017863232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.50136	-33.15916	1.34220
y	-16.67628	16.14404	-0.53225
z	5.96188	-6.11949	-0.15761
μ [Debye]			3.69185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99543812	Eh
Final Single Point Energy	-2637.01330135
CPCM Dielectric	-0.01719747	Eh
Nuclear Repulsion	2132.27308591	Eh
Dispersion correction	-0.017863232	Eh

Report data

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