Cyfluthrin_CONF130_water

Title:	Cyfluthrin_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455208
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF130_water
Cl	-5.353823	2.185873	0.411397
Cl	-5.327807	4.948397	-0.414448
F	4.496528	-3.020841	-1.892180
O	1.041603	1.741052	0.242791
O	-0.599458	0.251514	0.553126
O	2.552938	-3.743995	-0.281958
N	3.612132	2.662355	2.082204
C	-1.683478	1.633225	-2.061752
C	-2.475966	2.068968	-0.863791
C	-0.962990	2.167970	-0.837698
C	-1.630374	2.510575	-3.288388
C	-1.657613	0.161260	-2.390519
C	-3.259753	3.310226	-0.865974
C	-0.203299	1.273043	0.049842
C	-4.477299	3.451563	-0.357974
C	1.909733	0.960216	1.064314
C	2.618637	-0.106874	0.268226
C	2.861173	1.919888	1.627135
C	2.241003	-1.436297	0.424288
C	3.610986	0.241243	-0.638514
C	2.873794	-2.425347	-0.313134
C	4.247331	-0.743329	-1.377166
C	3.880157	-2.058142	-1.199673
C	1.942583	-4.288167	0.826563
C	0.795505	-5.036360	0.617508
C	2.494057	-4.155000	2.093111
C	0.195247	-5.671170	1.696390
C	1.876072	-4.784431	3.163762
C	0.729283	-5.544404	2.970944
H	-2.886476	1.255182	-0.277068
H	-0.538426	3.158280	-0.955464
H	-0.772135	2.238816	-3.904617
H	-2.529142	2.372919	-3.891880
H	-1.540341	3.570222	-3.053427
H	-1.821449	-0.478938	-1.526883
H	-2.445666	-0.059396	-3.112386
H	-0.705691	-0.116595	-2.846442
H	-2.817015	4.188871	-1.319444
H	1.364817	0.515248	1.902071
H	1.455806	-1.695483	1.123028
H	3.907243	1.273994	-0.771604
H	5.032264	-0.493598	-2.078481
H	0.382660	-5.128984	-0.378780
H	3.395523	-3.574720	2.245061
H	-0.696806	-6.261999	1.536177
H	2.301503	-4.685057	4.153557
H	0.257558	-6.037834	3.810020

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	C15	1.721103
Cl2	C15	1.722517
F3	C23	1.336514
O4	C16	1.427675
O4	C14	1.343891
O5	C14	1.205719
O6	C24	1.377489
O6	C21	1.357480
N7	C18	1.149906
C8	C9	1.501006
C8	C12	1.508455
C8	C11	1.509039
C8	C10	1.517684
C9	C13	1.468008
C9	C10	1.516436
C9	H30	1.083979
C10	H31	1.083899
C10	C14	1.471649
C11	H34	1.089112
C11	H32	1.090947
C11	H33	1.091300
C12	H37	1.091432
C12	H36	1.091242
C12	H35	1.087457
C13	C15	1.326823
C13	H38	1.083360
C16	C17	1.508304
C16	H39	1.093968
C16	C18	1.463891
C17	C19	1.390801
C17	C20	1.388567
C19	H40	1.082566
C19	C21	1.386519
C20	H41	1.082615
C20	C22	1.385613
C21	C23	1.390524
C22	H42	1.081817
C22	C23	1.376610
C24	C26	1.387804
C24	C25	1.385383
C25	H43	1.082409
C25	C27	1.388265
C26	H44	1.082799
C26	C28	1.387221
C27	H45	1.081899
C27	C29	1.387715
C28	H46	1.081925
C28	C29	1.389195
C29	H47	1.081687

Solvation input


CPCM Dielectric	-0.03661498Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92539771	Eh
Nuclear Repulsion	2874.91863832	Eh
Electronic Energy	-5024.84403602	Eh
One Electron Energy	-8663.00681387	Eh
Two Electron Energy	3638.16277784	Eh
Potential Energy	-4293.37154227	Eh
Kinetic Energy	2143.44614456	Eh
Virial Ratio	2.00302282
Dispersion correction	-0.023333164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.56144	-11.95078	-0.38934
y	-16.00785	15.69257	-0.31529
z	-6.96808	5.98128	-0.98681
μ [Debye]			2.81300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92539771	Eh
Final Single Point Energy	-2149.94873087
CPCM Dielectric	-0.03661498	Eh
Nuclear Repulsion	2874.91863832	Eh
Dispersion correction	-0.023333164	Eh

Report data

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