Chlorfenvinphos_CONF314_water

Title:	Chlorfenvinphos_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385891
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenvinphos_CONF314_water
Cl	0.153383	-0.326205	2.271680
Cl	-4.066157	2.633225	0.866602
Cl	-0.996761	-3.316128	1.116991
P	2.095928	-0.164376	-1.435777
O	0.851277	-1.181649	-1.614675
O	1.474094	1.228146	-0.991273
O	2.750218	-0.706279	-0.107612
O	2.903062	-0.144689	-2.671250
C	-0.984256	-0.479978	-0.187068
C	0.003009	-1.505010	-0.569424
C	0.843164	2.081741	-1.976883
C	4.040348	-0.275762	0.389342
C	-1.016666	0.101194	1.078659
C	-1.915911	-0.049049	-1.129271
C	0.141821	3.199275	-1.252333
C	3.977432	1.067151	1.074828
C	-1.967470	1.051753	1.414944
C	-2.869745	0.904211	-0.821510
C	-2.887869	1.439821	0.456603
C	0.091416	-2.731540	-0.072862
H	1.610334	2.470188	-2.648741
H	0.132674	1.500181	-2.570074
H	4.334404	-1.054283	1.091053
H	4.762102	-0.272686	-0.429493
H	-1.902353	-0.479046	-2.122268
H	-0.343027	3.846337	-1.983560
H	-0.628177	2.821424	-0.579060
H	0.842393	3.808249	-0.679375
H	3.804061	1.884911	0.375699
H	3.200142	1.086144	1.839604
H	4.933246	1.251603	1.566140
H	-1.979170	1.489569	2.403293
H	-3.587075	1.217676	-1.566800
H	0.834558	-3.444410	-0.405672

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	1.724814
Cl2	C19	1.726463
Cl3	C20	1.715116
P4	O8	1.475888
P4	O5	1.617407
P4	O7	1.576635
P4	O6	1.588515
O5	C10	1.384439
O6	C11	1.448490
O7	C12	1.448014
C9	C13	1.393153
C9	C10	1.473628
C9	C14	1.393351
C10	C20	1.326185
C11	H21	1.091253
C11	H22	1.093107
C11	C15	1.505237
C12	C16	1.509061
C12	H23	1.088560
C12	H24	1.091526
C13	C17	1.385885
C14	H25	1.082185
C14	C18	1.383192
C15	H27	1.090397
C15	H26	1.090165
C15	H28	1.090840
C16	H29	1.089757
C16	H31	1.090408
C16	H30	1.090607
C17	C19	1.384250
C17	H32	1.081043
C18	H33	1.080870
C18	C19	1.385922
C20	H34	1.082223

Solvation input


CPCM Dielectric	-0.03182617Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2488.78919672	Eh
Nuclear Repulsion	2348.26337944	Eh
Electronic Energy	-4837.05257617	Eh
One Electron Energy	-8100.18887922	Eh
Two Electron Energy	3263.13630306	Eh
Potential Energy	-4971.49284924	Eh
Kinetic Energy	2482.70365252	Eh
Virial Ratio	2.00245118
Dispersion correction	-0.022318987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.76488	-20.11217	-0.34729
y	16.15316	-15.11833	1.03484
z	-9.75700	10.27596	0.51896
μ [Debye]			3.07213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78919672	Eh
Final Single Point Energy	-2488.81151571
CPCM Dielectric	-0.03182617	Eh
Nuclear Repulsion	2348.26337944	Eh
Dispersion correction	-0.022318987	Eh

Report data

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