Prothiofos_CONF226_water

Title:	Prothiofos_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393909
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_CONF226_water
Cl	-1.216701	2.737502	0.877692
Cl	-5.634854	-0.059714	-0.344926
S	1.746444	-1.570526	-1.072219
S	0.712603	-0.371802	1.941959
P	1.250426	0.040094	0.151092
O	0.141057	0.772898	-0.809184
O	2.424351	1.109780	0.087951
C	2.493153	-2.717451	0.138133
C	3.859193	-2.299797	0.648244
C	4.404726	-3.338981	1.617644
C	-1.201330	0.544680	-0.684934
C	3.030884	1.564560	-1.145938
C	-1.970096	1.410671	0.085252
C	-1.809052	-0.505860	-1.350675
C	4.528869	1.522124	-0.998557
C	-3.338927	1.231648	0.193502
C	-3.177426	-0.696049	-1.254404
C	-3.927353	0.171166	-0.476654
H	2.553471	-3.662067	-0.405517
H	1.780841	-2.852640	0.952658
H	4.542448	-2.172120	-0.193698
H	3.791988	-1.332809	1.151390
H	4.501089	-4.315840	1.141379
H	5.389620	-3.051290	1.985159
H	3.749571	-3.453947	2.482551
H	2.714612	0.945531	-1.987761
H	2.673230	2.578327	-1.323939
H	-1.213937	-1.172214	-1.960938
H	4.987159	1.914735	-1.906207
H	4.868266	2.132673	-0.161898
H	4.884867	0.501421	-0.855791
H	-3.930725	1.908939	0.793661
H	-3.646567	-1.514834	-1.781316

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	1.719315
Cl2	C18	1.728068
S3	P5	2.082455
S3	C8	1.827009
S4	P5	1.914711
P5	O7	1.589439
P5	O6	1.640071
O6	C11	1.367306
O7	C12	1.448168
C8	C9	1.516810
C8	H19	1.091555
C8	H20	1.090466
C9	H22	1.092126
C9	H21	1.091790
C9	C10	1.522250
C10	H23	1.091040
C10	H24	1.089885
C10	H25	1.091105
C11	C13	1.390729
C11	C14	1.384258
C12	C15	1.505816
C12	H26	1.091738
C12	H27	1.089644
C13	C16	1.384726
C14	H28	1.081948
C14	C17	1.384878
C15	H30	1.089935
C15	H31	1.090390
C15	H29	1.089955
C16	H32	1.081267
C16	C18	1.385632
C17	H33	1.080805
C17	C18	1.385405

Solvation input


CPCM Dielectric	-0.01958390Eh
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	-2636.99814234	Eh
Nuclear Repulsion	2114.93993831	Eh
Electronic Energy	-4751.93808064	Eh
One Electron Energy	-7842.28690580	Eh
Two Electron Energy	3090.34882516	Eh
Potential Energy	-5268.01072407	Eh
Kinetic Energy	2631.01258173	Eh
Virial Ratio	2.00227500
Dispersion correction	-0.017574414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.71609	-42.22437	1.49172
y	-16.64805	15.76696	-0.88109
z	-2.79940	0.95621	-1.84320
μ [Debye]			6.42975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99814234	Eh
Final Single Point Energy	-2637.01571675
CPCM Dielectric	-0.0195839	Eh
Nuclear Repulsion	2114.93993831	Eh
Dispersion correction	-0.017574414	Eh

Report data

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