Prothiofos_CONF36_water

Title:	Prothiofos_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393865
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_CONF36_water
Cl	-0.580680	1.665387	-2.110029
Cl	-5.425774	0.024123	-0.461284
S	1.202170	-1.106664	-0.909145
S	1.241637	-1.032111	2.498503
P	1.366627	-0.031228	0.866475
O	0.220230	1.114739	0.627144
O	2.666023	0.882089	0.826415
C	1.988049	-2.685159	-0.426795
C	3.493509	-2.604986	-0.254490
C	4.066713	-3.963545	0.122480
C	-1.093577	0.820532	0.393159
C	3.048277	1.700494	-0.307084
C	-1.613629	1.057444	-0.874434
C	-1.919543	0.343478	1.396992
C	2.740545	3.155321	-0.057794
C	-2.950020	0.820277	-1.146313
C	-3.256964	0.094417	1.137926
C	-3.757612	0.331653	-0.131780
H	1.724640	-3.363377	-1.240588
H	1.492621	-3.046688	0.475158
H	3.949317	-2.247022	-1.179701
H	3.742876	-1.878415	0.521835
H	5.148961	-3.909261	0.240377
H	3.648878	-4.321620	1.064667
H	3.854380	-4.712354	-0.642095
H	4.118743	1.542394	-0.426913
H	2.563064	1.345558	-1.218187
H	-1.522108	0.177074	2.388896
H	1.670086	3.347860	-0.006686
H	3.207145	3.512381	0.859903
H	3.143416	3.741046	-0.884194
H	-3.347307	1.010730	-2.133637
H	-3.896983	-0.277690	1.925478

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	1.721416
Cl2	C18	1.727979
S3	P5	2.082411
S3	C8	1.828090
S4	P5	1.918568
P5	O6	1.638519
P5	O7	1.588768
O6	C11	1.366527
O7	C12	1.449388
C8	C9	1.517408
C8	H19	1.091615
C8	H20	1.090721
C9	H22	1.092140
C9	C10	1.521957
C9	H21	1.091748
C10	H23	1.090003
C10	H24	1.091110
C10	H25	1.091043
C11	C13	1.390458
C11	C14	1.384731
C12	C15	1.507769
C12	H27	1.091568
C12	H26	1.088693
C13	C16	1.384235
C14	C17	1.384862
C14	H28	1.081443
C15	H29	1.088837
C15	H30	1.089667
C15	H31	1.090099
C16	C18	1.385726
C16	H32	1.081165
C17	C18	1.385310
C17	H33	1.080891

Solvation input


CPCM Dielectric	-0.01701270Eh
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	-2636.99751727	Eh
Nuclear Repulsion	2140.89151324	Eh
Electronic Energy	-4777.88903052	Eh
One Electron Energy	-7893.77509418	Eh
Two Electron Energy	3115.88606366	Eh
Potential Energy	-5268.01236252	Eh
Kinetic Energy	2631.01484524	Eh
Virial Ratio	2.00227390
Dispersion correction	-0.018087096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.71120	-33.95581	0.75539
y	-10.72659	10.68113	-0.04546
z	2.17464	-3.48909	-1.31444
μ [Debye]			3.85519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99751727	Eh
Final Single Point Energy	-2637.01560437
CPCM Dielectric	-0.0170127	Eh
Nuclear Repulsion	2140.89151324	Eh
Dispersion correction	-0.018087096	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License