Chlorfenvinphos_CONF407_water

Title:	Chlorfenvinphos_CONF407_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385873
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_CONF407_water
Cl	-1.152218	1.335330	1.754432
Cl	-4.696480	0.586161	-2.180800
Cl	-1.174427	-1.920063	3.082720
P	2.076664	0.081386	-0.124237
O	1.247196	-1.299053	0.045386
O	3.236981	-0.389107	-1.089327
O	1.119272	0.912816	-1.068198
O	2.469929	0.703286	1.156935
C	-1.114273	-0.840719	0.143618
C	0.105906	-1.302358	0.830048
C	4.471342	-0.934203	-0.559142
C	1.180686	2.353956	-1.155316
C	-1.755278	0.350068	0.472883
C	-1.602884	-1.574454	-0.933808
C	5.497759	0.149503	-0.343917
C	2.399324	2.829764	-1.906723
C	-2.861631	0.796207	-0.231744
C	-2.706852	-1.153489	-1.652563
C	-3.324153	0.033543	-1.290662
C	0.198181	-1.767421	2.066995
H	4.279064	-1.486827	0.362566
H	4.808806	-1.650544	-1.305800
H	0.267799	2.634743	-1.675617
H	1.139345	2.781577	-0.153239
H	-1.110284	-2.497046	-1.212752
H	6.432066	-0.308153	-0.020056
H	5.696847	0.698162	-1.263813
H	5.188784	0.855481	0.425349
H	2.327350	3.908098	-2.045354
H	3.323349	2.630791	-1.363172
H	2.466683	2.370433	-2.892193
H	-3.343917	1.726080	0.035214
H	-3.074187	-1.741159	-2.481858
H	1.133145	-2.100170	2.498142

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	1.725338
Cl2	C19	1.726561
Cl3	C20	1.714366
P4	O5	1.619383
P4	O6	1.580854
P4	O8	1.477437
P4	O7	1.580803
O5	C10	1.385008
O6	C11	1.449784
O7	C12	1.445076
C9	C13	1.391861
C9	C10	1.474155
C9	C14	1.392104
C10	C20	1.324702
C11	H22	1.088359
C11	C15	1.508069
C11	H21	1.091746
C12	H24	1.090288
C12	C16	1.508670
C12	H23	1.087620
C13	C17	1.385480
C14	H25	1.082423
C14	C18	1.382955
C15	H27	1.089436
C15	H26	1.089617
C15	H28	1.088871
C16	H30	1.090349
C16	H31	1.089345
C16	H29	1.089588
C17	H32	1.080986
C17	C19	1.384518
C18	H33	1.080750
C18	C19	1.386030
C20	H34	1.082020

Solvation input


CPCM Dielectric	-0.03024449Eh
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	-2488.78850478	Eh
Nuclear Repulsion	2299.57735946	Eh
Electronic Energy	-4788.36586424	Eh
One Electron Energy	-8003.96149995	Eh
Two Electron Energy	3215.59563571	Eh
Potential Energy	-4971.53387656	Eh
Kinetic Energy	2482.74537178	Eh
Virial Ratio	2.00243405
Dispersion correction	-0.020019446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.85646	-34.91140	0.94506
y	7.34100	-7.66980	-0.32879
z	-14.08444	12.54999	-1.53445
μ [Debye]			4.65627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78850478	Eh
Final Single Point Energy	-2488.80852423
CPCM Dielectric	-0.03024449	Eh
Nuclear Repulsion	2299.57735946	Eh
Dispersion correction	-0.020019446	Eh

Report data

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