Cyfluthrin_CONF88_water

Title:	Cyfluthrin_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455323
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_CONF88_water
Cl	-2.444834	6.163534	0.061258
Cl	-4.592016	5.776607	-1.825208
F	2.824361	-3.064080	2.788743
O	0.301754	0.714940	-1.481897
O	0.637485	2.085940	0.250991
O	0.879323	-3.753615	1.000634
N	2.180481	-0.716862	-3.787429
C	-2.459604	1.685399	0.614657
C	-2.190512	3.016946	-0.022075
C	-1.574907	1.762342	-0.616401
C	-3.796121	1.010263	0.422377
C	-1.864299	1.422412	1.976713
C	-3.204492	3.724091	-0.812965
C	-0.118970	1.573770	-0.535948
C	-3.384706	5.038774	-0.841562
C	1.686377	0.381965	-1.466997
C	2.025449	-0.565697	-0.344335
C	1.944189	-0.233933	-2.770746
C	1.333841	-1.766986	-0.221047
C	2.999723	-0.222616	0.578767
C	1.608462	-2.611708	0.836217
C	3.288186	-1.071470	1.637886
C	2.581666	-2.245917	1.761580
C	1.519662	-4.970299	0.951598
C	0.865887	-6.030538	1.565072
C	2.730497	-5.160542	0.300790
C	1.437095	-7.293009	1.531356
C	3.292189	-6.431425	0.282190
C	2.654609	-7.500014	0.895043
H	-1.496738	3.644859	0.525795
H	-2.029243	1.388717	-1.526626
H	-3.711982	-0.053707	0.649192
H	-4.537555	1.436016	1.101089
H	-4.179170	1.097096	-0.593353
H	-1.603061	0.368490	2.088458
H	-0.978321	2.017500	2.186778
H	-2.604179	1.660812	2.743401
H	-3.859520	3.131188	-1.440403
H	2.309470	1.279749	-1.404167
H	0.573326	-2.053115	-0.938186
H	3.537757	0.711102	0.482515
H	4.040318	-0.812991	2.371283
H	-0.080568	-5.866114	2.064322
H	3.238685	-4.343171	-0.195518
H	0.927540	-8.117883	2.011900
H	4.238319	-6.580045	-0.221665
H	3.100641	-8.485220	0.876244

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	1.721490
Cl2	C15	1.723240
F3	C23	1.335423
O4	C14	1.345146
O4	C16	1.424175
O5	C14	1.205743
O6	C21	1.364781
O6	C24	1.375776
N7	C18	1.150086
C8	C9	1.500285
C8	C10	1.517930
C8	C11	1.509655
C8	C12	1.509552
C9	H30	1.084324
C9	C13	1.467555
C9	C10	1.518626
C10	C14	1.470301
C10	H31	1.083756
C11	H33	1.091623
C11	H32	1.091126
C11	H34	1.089024
C12	H37	1.091818
C12	H35	1.091551
C12	H36	1.087756
C13	C15	1.327285
C13	H38	1.083639
C16	C17	1.507781
C16	C18	1.464773
C16	H39	1.094627
C17	C19	1.391624
C17	C20	1.385291
C19	C21	1.380862
C19	H40	1.083763
C20	C22	1.387623
C20	H41	1.081931
C21	C23	1.391843
C22	H42	1.081843
C22	C23	1.376153
C24	C25	1.388481
C24	C26	1.387755
C25	C27	1.386091
C25	H43	1.082619
C26	H44	1.082900
C26	C28	1.389600
C27	C29	1.389275
C27	H45	1.082121
C28	C29	1.387076
C28	H46	1.082183
C29	H47	1.081632

Solvation input


CPCM Dielectric	-0.03799429Eh
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	-2149.92573467	Eh
Nuclear Repulsion	2858.19084973	Eh
Electronic Energy	-5008.11658440	Eh
One Electron Energy	-8629.65935597	Eh
Two Electron Energy	3621.54277157	Eh
Potential Energy	-4293.36200031	Eh
Kinetic Energy	2143.43626564	Eh
Virial Ratio	2.00302760
Dispersion correction	-0.023612021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.02825	-4.39200	-0.36375
y	-31.63101	31.16410	-0.46692
z	9.46574	-8.50394	0.96181
μ [Debye]			2.87055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92573467	Eh
Final Single Point Energy	-2149.94934669
CPCM Dielectric	-0.03799429	Eh
Nuclear Repulsion	2858.19084973	Eh
Dispersion correction	-0.023612021	Eh

Report data

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