Cyfluthrin_CONF110_water

Title:	Cyfluthrin_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455198
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_CONF110_water
Cl	-5.155585	2.777436	1.134756
Cl	-5.220060	5.380306	-0.107596
F	3.269253	-3.683263	-1.528664
O	1.182834	2.087423	-0.080841
O	-0.371255	0.800473	0.880257
O	3.162807	-3.370361	1.191267
N	4.358028	2.820504	0.410776
C	-1.920552	1.716575	-1.732160
C	-2.494011	2.372856	-0.508629
C	-1.002348	2.435025	-0.760046
C	-2.088353	2.365790	-3.083908
C	-1.938152	0.209493	-1.795465
C	-3.264708	3.619691	-0.595942
C	-0.085453	1.680275	0.108191
C	-4.391950	3.877994	0.053928
C	2.191443	1.372709	0.619400
C	2.447967	0.005786	0.029920
C	3.393649	2.200047	0.497643
C	2.619123	-1.081144	0.875231
C	2.533442	-0.157540	-1.346826
C	2.903893	-2.329702	0.349267
C	2.796735	-1.409093	-1.880407
C	2.990826	-2.475821	-1.029313
C	2.409577	-4.518139	1.109829
C	1.117423	-4.538944	0.605038
C	3.001864	-5.672747	1.602186
C	0.422865	-5.741483	0.584831
C	2.292242	-6.863141	1.580545
C	1.002729	-6.906107	1.066635
H	-2.797502	1.683684	0.271071
H	-0.607403	3.377991	-1.120435
H	-1.973478	3.448242	-3.056804
H	-1.344835	1.975695	-3.780761
H	-3.075374	2.141052	-3.491865
H	-1.965150	-0.264829	-0.816762
H	-2.826029	-0.117952	-2.339221
H	-1.064980	-0.165858	-2.332804
H	-2.886089	4.403146	-1.241299
H	1.955566	1.290703	1.685616
H	2.545257	-0.962832	1.949541
H	2.402509	0.682763	-2.015803
H	2.870211	-1.553641	-2.950265
H	0.641717	-3.638972	0.235666
H	4.009782	-5.638089	1.995058
H	-0.583696	-5.759971	0.188396
H	2.756490	-7.763270	1.961375
H	0.454785	-7.838108	1.044687

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	1.721208
Cl2	C15	1.723020
F3	C23	1.335960
O4	C16	1.420720
O4	C14	1.345383
O5	C14	1.204915
O6	C24	1.375275
O6	C21	1.363441
N7	C18	1.150017
C8	C12	1.508514
C8	C10	1.517984
C8	C11	1.508927
C8	C9	1.502194
C9	C10	1.513980
C9	C13	1.468399
C9	H30	1.083973
C10	H31	1.083996
C10	C14	1.471115
C11	H33	1.091145
C11	H32	1.088868
C11	H34	1.091397
C12	H37	1.091811
C12	H36	1.091429
C12	H35	1.087920
C13	C15	1.326547
C13	H38	1.083347
C16	H39	1.095071
C16	C18	1.464449
C16	C17	1.510553
C17	C20	1.389032
C17	C19	1.387538
C19	H40	1.083326
C19	C21	1.384424
C20	C22	1.385791
C20	H41	1.082027
C21	C23	1.389025
C22	H42	1.082076
C22	C23	1.378383
C24	C26	1.387926
C24	C25	1.387411
C25	H43	1.082904
C25	C27	1.388855
C26	H44	1.082335
C26	C28	1.386027
C27	H45	1.081974
C27	C29	1.387345
C28	H46	1.082030
C28	C29	1.388810
C29	H47	1.081365

Solvation input


CPCM Dielectric	-0.03938363Eh
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	-2149.92526270	Eh
Nuclear Repulsion	2868.13511163	Eh
Electronic Energy	-5018.06037433	Eh
One Electron Energy	-8649.25674213	Eh
Two Electron Energy	3631.19636780	Eh
Potential Energy	-4293.37482671	Eh
Kinetic Energy	2143.44956401	Eh
Virial Ratio	2.00302116
Dispersion correction	-0.023994780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.68152	-10.71677	-1.03524
y	-21.25660	20.83214	-0.42446
z	-12.49872	10.98373	-1.51498
μ [Debye]			4.78714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9252627	Eh
Final Single Point Energy	-2149.94925748
CPCM Dielectric	-0.03938363	Eh
Nuclear Repulsion	2868.13511163	Eh
Dispersion correction	-0.023994780	Eh

Report data

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