Chlorfenvinphos_CONF169_gas

Title:	Chlorfenvinphos_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386156
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_CONF169_gas
Cl	-0.642537	1.465812	2.219697
Cl	-4.092059	1.223841	-1.868330
Cl	-1.171668	-3.184313	2.227687
P	2.292363	0.029622	-0.088407
O	1.585912	-0.585447	1.227170
O	1.853298	-1.044416	-1.175373
O	1.428294	1.311820	-0.488030
O	3.719410	0.278925	0.130076
C	-0.749884	-0.624931	0.516151
C	0.375120	-1.224780	1.256211
C	2.368227	-1.004637	-2.513205
C	1.814967	2.621645	-0.043326
C	-1.271773	0.617761	0.857865
C	-1.301765	-1.289806	-0.572630
C	1.439451	-0.257853	-3.443677
C	2.748016	3.285347	-1.029483
C	-2.302049	1.194839	0.135601
C	-2.332445	-0.737213	-1.309867
C	-2.819195	0.509490	-0.951090
C	0.296693	-2.330651	1.987048
H	3.370550	-0.568984	-2.518778
H	2.467359	-2.045933	-2.819181
H	0.884000	3.179486	0.052763
H	2.270840	2.575641	0.947921
H	-0.903245	-2.256262	-0.848802
H	1.370838	0.797908	-3.188103
H	1.810937	-0.333997	-4.465973
H	0.434532	-0.677743	-3.417220
H	3.689597	2.744492	-1.105550
H	2.295959	3.351563	-2.019344
H	2.969456	4.300250	-0.697834
H	-2.697059	2.159752	0.418964
H	-2.749197	-1.265567	-2.155359
H	1.158685	-2.740581	2.495429

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	1.723286
Cl2	C19	1.723894
Cl3	C20	1.715439
P4	O8	1.465043
P4	O6	1.589915
P4	O5	1.614969
P4	O7	1.596980
O5	C10	1.369528
O6	C11	1.434060
O7	C12	1.436287
C9	C13	1.390475
C9	C10	1.474158
C9	C14	1.389991
C10	C20	1.327865
C11	H22	1.089838
C11	C15	1.511982
C11	H21	1.092921
C12	H24	1.092020
C12	C16	1.511154
C12	H23	1.089550
C13	C17	1.384252
C14	H25	1.081261
C14	C18	1.382454
C15	H26	1.088420
C15	H27	1.090362
C15	H28	1.089436
C16	H31	1.090438
C16	H29	1.088524
C16	H30	1.090213
C17	H32	1.080456
C17	C19	1.384933
C18	H33	1.080600
C18	C19	1.385610
C20	H34	1.081445

Total SCF energy

	Value	Units
Total Energy	-2488.77619467	Eh
Nuclear Repulsion	2341.53021153	Eh
Electronic Energy	-4830.30640620	Eh
One Electron Energy	-8086.19525977	Eh
Two Electron Energy	3255.88885357	Eh
Potential Energy	-4971.55442150	Eh
Kinetic Energy	2482.77822683	Eh
Virial Ratio	2.00241583
Dispersion correction	-0.021858838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.49007	-21.84508	-0.35501
y	9.26005	-9.02322	0.23683
z	-21.58142	20.38745	-1.19397
μ [Debye]			3.22287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77619467	Eh
Final Single Point Energy	-2488.79805351
Nuclear Repulsion	2341.53021153	Eh
Dispersion correction	-0.021858838	Eh

Report data

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