Prothiofos_CONF22_water

Title:	Prothiofos_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393912
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_CONF22_water
Cl	-1.066925	2.845047	-1.385057
Cl	-5.552593	0.429618	0.307555
S	1.457601	-2.172473	-0.713022
S	1.208228	-0.297296	2.143121
P	1.417090	-0.333061	0.234850
O	0.230276	0.396517	-0.622286
O	2.682100	0.419494	-0.374308
C	2.362327	-3.181193	0.519032
C	3.832544	-2.841301	0.672681
C	4.640055	-2.982386	-0.604942
C	-1.103942	0.355259	-0.350389
C	3.294542	1.562576	0.270186
C	-1.852291	1.478191	-0.692818
C	-1.745203	-0.741777	0.205448
C	2.457049	2.810705	0.158346
C	-3.222654	1.506651	-0.498472
C	-3.114504	-0.721803	0.414041
C	-3.841841	0.401365	0.060312
H	2.233637	-4.201406	0.152493
H	1.828680	-3.105014	1.466017
H	3.943002	-1.835402	1.084282
H	4.226502	-3.520515	1.433588
H	5.696420	-2.791708	-0.416425
H	4.553440	-3.988895	-1.017660
H	4.311598	-2.278770	-1.370473
H	3.502873	1.314850	1.312276
H	4.245954	1.682297	-0.243896
H	-1.193335	-1.634191	0.466464
H	1.531201	2.739144	0.728800
H	3.027659	3.647565	0.561967
H	2.214231	3.039748	-0.878528
H	-3.791330	2.383223	-0.776261
H	-3.599969	-1.585369	0.846171

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	1.721711
Cl2	C18	1.728757
S3	P5	2.069671
S3	C8	1.831394
S4	P5	1.920000
P5	O6	1.635694
P5	O7	1.593004
O6	C11	1.362266
O7	C12	1.448135
C8	H20	1.089662
C8	H19	1.091671
C8	C9	1.516797
C9	H21	1.092451
C9	H22	1.093396
C9	C10	1.517992
C10	H23	1.089864
C10	H25	1.090411
C10	H24	1.091283
C11	C14	1.386960
C11	C13	1.392214
C12	C15	1.507226
C12	H26	1.091202
C12	H27	1.088025
C13	C16	1.384368
C14	C17	1.385242
C14	H28	1.081245
C15	H30	1.090340
C15	H31	1.089279
C15	H29	1.089832
C16	C18	1.384662
C16	H32	1.081174
C17	H33	1.080814
C17	C18	1.384070

Solvation input


CPCM Dielectric	-0.01618269Eh
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	-2636.99669976	Eh
Nuclear Repulsion	2119.56177778	Eh
Electronic Energy	-4756.55847754	Eh
One Electron Energy	-7851.29172345	Eh
Two Electron Energy	3094.73324591	Eh
Potential Energy	-5268.02077671	Eh
Kinetic Energy	2631.02407695	Eh
Virial Ratio	2.00227008
Dispersion correction	-0.018194927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.45050	-37.10147	1.34903
y	-13.55746	12.76699	-0.79047
z	4.19482	-4.12497	0.06984
μ [Debye]			3.97822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99669976	Eh
Final Single Point Energy	-2637.01489469
CPCM Dielectric	-0.01618269	Eh
Nuclear Repulsion	2119.56177778	Eh
Dispersion correction	-0.018194927	Eh

Report data

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