Cyfluthrin_CONF300_water

Title:	Cyfluthrin_CONF300_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455258
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_CONF300_water
Cl	-4.004823	2.706436	0.967965
Cl	-5.247291	5.081424	-0.108138
F	4.259437	-2.484535	-2.010640
O	0.108190	1.385710	0.720192
O	-1.157492	0.101424	-0.598968
O	2.539396	-3.916662	-0.592210
N	1.900691	0.986463	3.467257
C	-1.149085	2.740588	-2.349469
C	-2.460777	2.552372	-1.672592
C	-1.198056	2.485367	-0.846080
C	-0.718755	4.131899	-2.742053
C	-0.657848	1.672277	-3.294468
C	-3.403843	3.671552	-1.455742
C	-0.787701	1.200297	-0.267702
C	-4.118044	3.807087	-0.347986
C	0.649943	0.211817	1.306301
C	1.621130	-0.500577	0.393419
C	1.343518	0.668602	2.512597
C	1.595948	-1.885886	0.337656
C	2.534852	0.221398	-0.363421
C	2.505997	-2.563653	-0.459927
C	3.422565	-0.450100	-1.188360
C	3.402616	-1.827977	-1.222743
C	2.271418	-4.714367	0.498004
C	2.772146	-4.428472	1.761295
C	1.519131	-5.855556	0.268748
C	2.495037	-5.297156	2.807029
C	1.262081	-6.721699	1.322292
C	1.740719	-6.443627	2.594960
H	-2.939607	1.591148	-1.843588
H	-0.969612	3.350203	-0.233962
H	-1.039551	4.889531	-2.026393
H	0.368526	4.186546	-2.814994
H	-1.130788	4.396613	-3.717853
H	0.431075	1.601159	-3.271444
H	-1.067627	0.687235	-3.081004
H	-0.949895	1.930159	-4.314069
H	-3.540202	4.402616	-2.244284
H	-0.142465	-0.473010	1.628084
H	0.867122	-2.436363	0.920111
H	2.564647	1.301967	-0.321545
H	4.138776	0.091332	-1.792038
H	3.371422	-3.544205	1.936913
H	1.141045	-6.065198	-0.723421
H	2.879666	-5.074858	3.793559
H	0.676301	-7.613903	1.145216
H	1.530698	-7.116580	3.415302

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	1.719296
Cl2	C15	1.719494
F3	C23	1.336410
O4	C16	1.419523
O4	C14	1.346452
O5	C14	1.205821
O6	C21	1.359870
O6	C24	1.377212
N7	C18	1.150154
C8	C9	1.487993
C8	C11	1.508328
C8	C10	1.525685
C8	C12	1.508518
C9	C13	1.479514
C9	C10	1.510654
C9	H30	1.087414
C10	C14	1.467759
C10	H31	1.083889
C11	H32	1.090452
C11	H34	1.091801
C11	H33	1.091094
C12	H37	1.091504
C12	H35	1.091486
C12	H36	1.088023
C13	C15	1.324982
C13	H38	1.083904
C16	H39	1.095647
C16	C18	1.464530
C16	C17	1.511312
C17	C19	1.386660
C17	C20	1.388864
C19	C21	1.386974
C19	H40	1.083266
C20	H41	1.081791
C20	C22	1.385449
C21	C23	1.388176
C22	H42	1.081912
C22	C23	1.378450
C24	C25	1.388657
C24	C26	1.385932
C25	C27	1.387430
C25	H43	1.082544
C26	H44	1.082265
C26	C28	1.387888
C27	H45	1.081941
C27	C29	1.388656
C28	H46	1.081907
C28	C29	1.387841
C29	H47	1.081636

Solvation input


CPCM Dielectric	-0.03798469Eh
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	-2149.92278926	Eh
Nuclear Repulsion	2903.63491337	Eh
Electronic Energy	-5053.55770262	Eh
One Electron Energy	-8720.67439336	Eh
Two Electron Energy	3667.11669073	Eh
Potential Energy	-4293.38475045	Eh
Kinetic Energy	2143.46196120	Eh
Virial Ratio	2.00301420
Dispersion correction	-0.024727692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.75652	-15.17603	-0.41951
y	-11.58525	12.16801	0.58276
z	-11.70276	10.25677	-1.44599
μ [Debye]			4.10362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92278926	Eh
Final Single Point Energy	-2149.94751695
CPCM Dielectric	-0.03798469	Eh
Nuclear Repulsion	2903.63491337	Eh
Dispersion correction	-0.024727692	Eh

Report data

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