Prothiofos_CONF626_water

Title:	Prothiofos_CONF626_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393790
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_CONF626_water
Cl	-0.442345	0.927179	-2.355222
Cl	-5.319195	-0.203692	-0.403242
S	1.363716	-1.282905	-0.317359
S	1.325580	-0.173894	2.894822
P	1.448187	0.286606	1.037052
O	0.282759	1.266395	0.437723
O	2.730447	1.177604	0.734391
C	2.270571	-2.583760	0.610753
C	2.792312	-3.624483	-0.366661
C	3.864250	-3.099187	-1.306688
C	-1.018079	0.880398	0.273752
C	3.094351	1.649938	-0.585560
C	-1.503305	0.707648	-1.017610
C	-1.866806	0.715772	1.355455
C	2.739176	3.104374	-0.760936
C	-2.829279	0.374494	-1.236333
C	-3.194981	0.378809	1.152553
C	-3.661513	0.209485	-0.140972
H	1.580744	-3.021297	1.329366
H	3.095495	-2.126591	1.155738
H	3.202541	-4.434402	0.241332
H	1.964879	-4.060468	-0.931833
H	3.476883	-2.340169	-1.986950
H	4.689265	-2.653515	-0.748185
H	4.273274	-3.905454	-1.915737
H	4.170442	1.499758	-0.655812
H	2.627437	1.031768	-1.354887
H	-1.495837	0.866403	2.359934
H	3.123741	3.442154	-1.723581
H	1.663107	3.271168	-0.756951
H	3.192996	3.723542	0.012685
H	-3.199980	0.245224	-2.243750
H	-3.854390	0.255541	1.999999

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	1.721347
Cl2	C18	1.728413
S3	P5	2.074832
S3	C8	1.837390
S4	P5	1.917916
P5	O6	1.636278
P5	O7	1.590494
O6	C11	1.366770
O7	C12	1.448377
C8	H20	1.089271
C8	C9	1.520084
C8	H19	1.087982
C9	H21	1.092663
C9	C10	1.519420
C9	H22	1.092771
C10	H24	1.091421
C10	H25	1.090095
C10	H23	1.090375
C11	C13	1.390289
C11	C14	1.384746
C12	H26	1.088789
C12	C15	1.507412
C12	H27	1.091791
C13	C16	1.384572
C14	H28	1.081335
C14	C17	1.385194
C15	H30	1.088926
C15	H29	1.090262
C15	H31	1.089867
C16	H32	1.081212
C16	C18	1.385517
C17	H33	1.080824
C17	C18	1.385471

Solvation input


CPCM Dielectric	-0.01771121Eh
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	-2636.99529928	Eh
Nuclear Repulsion	2139.75738319	Eh
Electronic Energy	-4776.75268247	Eh
One Electron Energy	-7891.45603773	Eh
Two Electron Energy	3114.70335526	Eh
Potential Energy	-5268.01454498	Eh
Kinetic Energy	2631.01924570	Eh
Virial Ratio	2.00227138
Dispersion correction	-0.017692260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.78994	-32.03045	0.75948
y	-8.94482	8.45035	-0.49446
z	-2.36427	1.04062	-1.32364
μ [Debye]			4.07746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99529928	Eh
Final Single Point Energy	-2637.01299154
CPCM Dielectric	-0.01771121	Eh
Nuclear Repulsion	2139.75738319	Eh
Dispersion correction	-0.017692260	Eh

Report data

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