Prothiofos_CONF336_water

Title:	Prothiofos_CONF336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393877
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_CONF336_water
Cl	-1.309931	2.687499	1.513978
Cl	-4.928825	0.749027	-1.942337
S	1.405744	-2.319190	1.064343
S	2.872792	0.730102	1.553011
P	1.510595	-0.291005	0.667165
O	0.011388	0.146764	1.149854
O	1.482138	-0.211791	-0.927848
C	3.181162	-2.758988	1.128314
C	3.920352	-2.698448	-0.194713
C	3.312222	-3.553972	-1.290484
C	-1.113022	0.250236	0.380077
C	1.949697	0.942265	-1.667340
C	-1.857659	1.420879	0.485429
C	-1.555891	-0.763413	-0.455078
C	1.007424	2.115244	-1.578807
C	-3.035616	1.580044	-0.224155
C	-2.727895	-0.613865	-1.178008
C	-3.457751	0.556549	-1.055360
H	3.169329	-3.777579	1.519825
H	3.649530	-2.125453	1.880553
H	4.010441	-1.661943	-0.526733
H	4.939667	-3.035719	0.010504
H	2.324348	-3.197210	-1.579414
H	3.939201	-3.540643	-2.181576
H	3.211142	-4.591955	-0.972347
H	2.946363	1.209485	-1.313239
H	2.037683	0.588099	-2.692278
H	-1.002576	-1.689168	-0.543034
H	0.004592	1.855967	-1.917178
H	0.947741	2.519169	-0.567872
H	1.381596	2.910220	-2.224523
H	-3.607616	2.492417	-0.129733
H	-3.063374	-1.412006	-1.825091

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	1.721117
Cl2	C18	1.728535
S3	C8	1.830198
S3	P5	2.069367
S4	P5	1.919105
P5	O7	1.597232
P5	O6	1.634702
O6	C11	1.366587
O7	C12	1.448208
C8	H20	1.089311
C8	C9	1.516729
C8	H19	1.091306
C9	H22	1.093101
C9	C10	1.517385
C9	H21	1.092106
C10	H24	1.089645
C10	H23	1.089337
C10	H25	1.090338
C11	C13	1.391398
C11	C14	1.386038
C12	H27	1.087967
C12	H26	1.090934
C12	C15	1.507182
C13	C16	1.384350
C14	H28	1.082089
C14	C17	1.385130
C15	H30	1.090278
C15	H31	1.090386
C15	H29	1.089675
C16	H32	1.080983
C16	C18	1.384428
C17	H33	1.080875
C17	C18	1.384775

Solvation input


CPCM Dielectric	-0.01853294Eh
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	-2636.99483811	Eh
Nuclear Repulsion	2142.96770108	Eh
Electronic Energy	-4779.96253918	Eh
One Electron Energy	-7897.70890654	Eh
Two Electron Energy	3117.74636736	Eh
Potential Energy	-5268.00718580	Eh
Kinetic Energy	2631.01234769	Eh
Virial Ratio	2.00227384
Dispersion correction	-0.019586888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.05242	-29.53816	0.51426
y	-17.08197	15.94361	-1.13835
z	-12.70937	10.93942	-1.76995
μ [Debye]			5.50640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99483811	Eh
Final Single Point Energy	-2637.014425
CPCM Dielectric	-0.01853294	Eh
Nuclear Repulsion	2142.96770108	Eh
Dispersion correction	-0.019586888	Eh

Report data

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