Prothiofos_CONF252_water

Title:	Prothiofos_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393902
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_CONF252_water
Cl	-1.160053	3.085790	-0.643382
Cl	-5.630380	0.234409	0.226813
S	1.607977	-1.907437	-1.106901
S	0.999707	-0.487360	1.946315
P	1.330335	-0.229493	0.072985
O	0.133269	0.514840	-0.757546
O	2.558824	0.699475	-0.336701
C	2.497297	-3.014286	0.044434
C	3.932106	-2.605588	0.313846
C	4.629391	-3.631968	1.192976
C	-1.197249	0.399019	-0.482597
C	2.827764	1.958304	0.331799
C	-1.945474	1.569679	-0.428323
C	-1.826407	-0.822131	-0.299981
C	4.310269	2.212683	0.276249
C	-3.313589	1.527556	-0.216667
C	-3.191721	-0.878196	-0.075041
C	-3.922794	0.297154	-0.038310
H	2.454101	-3.985521	-0.451570
H	1.912854	-3.089512	0.961516
H	4.464328	-2.497863	-0.632929
H	3.956533	-1.629021	0.802320
H	5.658870	-3.334973	1.393356
H	4.124154	-3.741924	2.153509
H	4.654500	-4.612925	0.716429
H	2.264331	2.739297	-0.179846
H	2.482288	1.907244	1.365700
H	-1.264169	-1.744808	-0.351029
H	4.524992	3.163295	0.764857
H	4.866341	1.434720	0.799689
H	4.673812	2.275207	-0.749111
H	-3.887272	2.443021	-0.185801
H	-3.670863	-1.836906	0.063557

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	1.720967
Cl2	C18	1.729184
S3	P5	2.069955
S3	C8	1.827998
S4	P5	1.919681
P5	O6	1.636087
P5	O7	1.593741
O6	C11	1.363558
O7	C12	1.450473
C8	C9	1.516012
C8	H19	1.091413
C8	H20	1.090079
C9	H22	1.092193
C9	H21	1.091443
C9	C10	1.520701
C10	H25	1.090873
C10	H23	1.090039
C10	H24	1.090861
C11	C13	1.390407
C11	C14	1.385783
C12	H26	1.090499
C12	H27	1.091289
C12	C15	1.505196
C13	C16	1.385031
C14	H28	1.081689
C14	C17	1.384855
C15	H31	1.089695
C15	H29	1.090187
C15	H30	1.090152
C16	H32	1.080806
C16	C18	1.384497
C17	H33	1.080699
C17	C18	1.384653

Solvation input


CPCM Dielectric	-0.01655783Eh
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	-2636.99831598	Eh
Nuclear Repulsion	2093.05160511	Eh
Electronic Energy	-4730.04992109	Eh
One Electron Energy	-7798.23528087	Eh
Two Electron Energy	3068.18535979	Eh
Potential Energy	-5268.02150638	Eh
Kinetic Energy	2631.02319040	Eh
Virial Ratio	2.00227103
Dispersion correction	-0.017034016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.85616	-41.60174	1.25442
y	-16.04547	15.41033	-0.63514
z	6.19521	-6.39088	-0.19567
μ [Debye]			3.60834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99831598	Eh
Final Single Point Energy	-2637.01535
CPCM Dielectric	-0.01655783	Eh
Nuclear Repulsion	2093.05160511	Eh
Dispersion correction	-0.017034016	Eh

Report data

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