Cypermethrin_CONF55_water

Title:	Cypermethrin_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456979
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF55_water
Cl	-4.472100	-2.724901	-0.241679
Cl	-4.026612	-5.550439	0.133605
O	1.843377	-1.368558	-0.441598
O	-0.054975	-0.194175	-0.567169
O	2.016001	4.462565	0.029883
N	4.839306	-1.250270	-1.835253
C	-0.656379	-2.039589	1.944446
C	-1.511000	-2.406311	0.764541
C	-0.012709	-2.291905	0.592597
C	-0.774143	-0.637450	2.488861
C	-0.370348	-3.065151	3.013822
C	-2.131653	-3.730810	0.645589
C	0.536627	-1.175802	-0.192967
C	-3.371574	-3.960496	0.233700
C	2.527955	-0.294496	-1.078327
C	2.724329	0.875114	-0.143770
C	3.817891	-0.849723	-1.490197
C	2.269872	2.127521	-0.524343
C	3.330281	0.681207	1.092392
C	2.413444	3.195025	0.352774
C	3.479196	1.760091	1.948652
C	3.017012	3.017490	1.588743
C	0.868278	4.664977	-0.697421
C	-0.290673	3.931673	-0.473287
C	0.893880	5.686563	-1.635641
C	-1.428910	4.230158	-1.208753
C	-0.255703	5.980318	-2.355194
C	-1.418823	5.251338	-2.150020
H	-2.080116	-1.582418	0.349673
H	0.546797	-3.217715	0.520210
H	-1.092605	0.091466	1.746586
H	0.177362	-0.304755	2.907714
H	-1.511268	-0.623656	3.293536
H	-1.208424	-3.130487	3.709875
H	0.512528	-2.774192	3.584949
H	-0.186186	-4.061300	2.614258
H	-1.537322	-4.596041	0.913914
H	2.007021	0.023945	-1.986831
H	1.804819	2.260467	-1.493444
H	3.685003	-0.298271	1.387960
H	3.951467	1.622644	2.911869
H	3.125201	3.857618	2.262549
H	-0.315998	3.137021	0.262146
H	1.804642	6.249167	-1.796877
H	-2.332080	3.659690	-1.036684
H	-0.235216	6.779258	-3.084766
H	-2.311673	5.478978	-2.716495

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	C14	1.721580
Cl2	C14	1.722502
O3	C13	1.344086
O3	C15	1.423966
O4	C13	1.205658
O5	C20	1.367069
O5	C23	1.373758
N6	C17	1.150126
C7	C9	1.518377
C7	C10	1.508725
C7	C8	1.502344
C7	C11	1.509025
C8	C9	1.512458
C8	H29	1.083886
C8	C12	1.467534
C9	C13	1.471247
C9	H30	1.084164
C10	H31	1.087984
C10	H33	1.091350
C10	H32	1.091552
C11	H36	1.088981
C11	H34	1.091389
C11	H35	1.091015
C12	C14	1.326579
C12	H37	1.083445
C15	C16	1.509949
C15	C17	1.463506
C15	H38	1.094603
C16	C18	1.385601
C16	C19	1.390278
C18	H39	1.083100
C18	C20	1.389069
C19	H40	1.082851
C19	C21	1.385405
C20	C22	1.386879
C21	H41	1.081535
C21	C22	1.387156
C22	H42	1.082374
C23	C25	1.387282
C23	C24	1.389654
C24	H43	1.083040
C24	C26	1.387655
C25	H44	1.082593
C25	C27	1.387656
C26	H45	1.082015
C26	C28	1.388846
C27	C28	1.387932
C27	H46	1.082128
C28	H47	1.081617

Solvation input


CPCM Dielectric	-0.03675947Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67269414	Eh
Nuclear Repulsion	2740.61159917	Eh
Electronic Energy	-4791.28429331	Eh
One Electron Energy	-8256.50769670	Eh
Two Electron Energy	3465.22340338	Eh
Potential Energy	-4095.13278228	Eh
Kinetic Energy	2044.46008814	Eh
Virial Ratio	2.00303875
Dispersion correction	-0.024455378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.13481	-16.70953	-0.57472
y	22.94489	-22.84987	0.09502
z	13.51447	-11.99637	1.51810
μ [Debye]			4.13303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67269414	Eh
Final Single Point Energy	-2050.69714952
CPCM Dielectric	-0.03675947	Eh
Nuclear Repulsion	2740.61159917	Eh
Dispersion correction	-0.024455378	Eh

Report data

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