Prothiofos_CONF135_water

Title:	Prothiofos_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393956
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_CONF135_water
Cl	-1.694690	-1.848605	-1.536045
Cl	-5.451628	1.294728	0.668934
S	2.693454	-0.855182	-0.945612
S	0.935019	-0.038980	1.893973
P	1.373408	0.367100	0.068087
O	0.095559	0.355273	-0.954730
O	1.956224	1.819511	-0.248396
C	2.112859	-2.516605	-0.413494
C	2.863918	-3.054924	0.788321
C	4.344055	-3.277531	0.532993
C	-1.183398	0.601743	-0.541829
C	2.817626	2.535707	0.664008
C	-2.147352	-0.372005	-0.774602
C	-1.547165	1.791087	0.069293
C	4.215422	1.971882	0.705216
C	-3.468277	-0.164529	-0.412326
C	-2.861535	2.010301	0.444208
C	-3.808782	1.028289	0.203235
H	2.261731	-3.150918	-1.288364
H	1.039058	-2.472205	-0.234682
H	2.718180	-2.387040	1.638852
H	2.390892	-4.003869	1.056032
H	4.827484	-3.710584	1.408748
H	4.504105	-3.958838	-0.304356
H	4.860603	-2.343458	0.306188
H	2.819786	3.556968	0.288519
H	2.362807	2.541426	1.655986
H	-0.808200	2.562013	0.242972
H	4.247174	0.979741	1.155241
H	4.657117	1.919047	-0.289760
H	4.838070	2.629135	1.312569
H	-4.211422	-0.926716	-0.601337
H	-3.136613	2.940432	0.921029

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	1.721931
Cl2	C18	1.728238
S3	C8	1.838632
S3	P5	2.064965
S4	P5	1.921183
P5	O6	1.636824
P5	O7	1.596663
O6	C11	1.366370
O7	C12	1.444795
C8	C9	1.515993
C8	H19	1.090832
C8	H20	1.089492
C9	H21	1.091197
C9	H22	1.093581
C9	C10	1.518404
C10	H24	1.091306
C10	H25	1.091217
C10	H23	1.090039
C11	C14	1.385762
C11	C13	1.389811
C12	C15	1.507790
C12	H26	1.088104
C12	H27	1.091290
C13	C16	1.385328
C14	H28	1.081924
C14	C17	1.384263
C15	H29	1.089897
C15	H31	1.090206
C15	H30	1.089891
C16	H32	1.081165
C16	C18	1.384801
C17	H33	1.080819
C17	C18	1.385530

Solvation input


CPCM Dielectric	-0.01718931Eh
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	-2636.99614406	Eh
Nuclear Repulsion	2121.05784802	Eh
Electronic Energy	-4758.05399208	Eh
One Electron Energy	-7854.41175390	Eh
Two Electron Energy	3096.35776182	Eh
Potential Energy	-5268.01969244	Eh
Kinetic Energy	2631.02354838	Eh
Virial Ratio	2.00227007
Dispersion correction	-0.017998089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.96034	-38.81151	1.14882
y	-4.94996	5.38586	0.43590
z	7.72320	-7.69091	0.03229
μ [Debye]			3.12429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99614406	Eh
Final Single Point Energy	-2637.01414215
CPCM Dielectric	-0.01718931	Eh
Nuclear Repulsion	2121.05784802	Eh
Dispersion correction	-0.017998089	Eh

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