Prothiofos_CONF316_water

Title:	Prothiofos_CONF316_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393880
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_CONF316_water
Cl	-1.549911	-0.602089	2.268146
Cl	-5.073087	-0.195910	-1.768166
S	1.139420	-1.173763	-0.428471
S	2.749375	1.033390	1.670544
P	1.460153	0.749900	0.279279
O	-0.000787	1.326318	0.739939
O	1.659662	1.548768	-1.089289
C	1.409093	-2.229986	1.049388
C	2.506012	-3.250051	0.798206
C	3.888401	-2.647923	0.623576
C	-1.171826	0.974541	0.120763
C	2.958107	1.898146	-1.621157
C	-2.015176	0.067851	0.752845
C	-1.545573	1.523800	-1.094427
C	3.696817	0.719941	-2.204129
C	-3.223997	-0.293650	0.183112
C	-2.749336	1.168147	-1.680249
C	-3.573334	0.258344	-1.038746
H	0.459064	-2.718048	1.256343
H	1.654003	-1.591033	1.897579
H	2.504800	-3.923272	1.659816
H	2.247479	-3.866642	-0.065871
H	4.636029	-3.430445	0.500021
H	3.940969	-2.002327	-0.252648
H	4.171697	-2.051263	1.490532
H	2.743716	2.639494	-2.388535
H	3.543884	2.381662	-0.837880
H	-0.905888	2.243855	-1.585248
H	3.993825	-0.001007	-1.442615
H	3.105426	0.205904	-2.961278
H	4.605472	1.086668	-2.682614
H	-3.872814	-0.999310	0.682724
H	-3.033279	1.599400	-2.629568

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	1.720880
Cl2	C18	1.728485
S3	C8	1.836409
S3	P5	2.074671
S4	P5	1.917832
P5	O6	1.636707
P5	O7	1.597176
O6	C11	1.370569
O7	C12	1.445997
C8	H20	1.089803
C8	H19	1.087929
C8	C9	1.518834
C9	C10	1.517911
C9	H21	1.093435
C9	H22	1.092544
C10	H25	1.089896
C10	H24	1.089645
C10	H23	1.089291
C11	C14	1.384940
C11	C13	1.390271
C12	H27	1.091075
C12	C15	1.507885
C12	H26	1.088315
C13	C16	1.384387
C14	C17	1.385179
C14	H28	1.081009
C15	H30	1.089611
C15	H31	1.090454
C15	H29	1.089901
C16	C18	1.385522
C16	H32	1.080986
C17	C18	1.385006
C17	H33	1.080652

Solvation input


CPCM Dielectric	-0.01760417Eh
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	-2636.99506128	Eh
Nuclear Repulsion	2154.63567884	Eh
Electronic Energy	-4791.63074012	Eh
One Electron Energy	-7921.41078252	Eh
Two Electron Energy	3129.78004241	Eh
Potential Energy	-5268.01276820	Eh
Kinetic Energy	2631.01770692	Eh
Virial Ratio	2.00227188
Dispersion correction	-0.019038089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.63645	-35.28681	0.34963
y	-9.46069	8.82271	-0.63798
z	-7.98165	6.45319	-1.52846
μ [Debye]			4.30266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99506128	Eh
Final Single Point Energy	-2637.01409937
CPCM Dielectric	-0.01760417	Eh
Nuclear Repulsion	2154.63567884	Eh
Dispersion correction	-0.019038089	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License