Cypermethrin_CONF39_octanol

Title:	Cypermethrin_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456849
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_CONF39_octanol
Cl	-1.754537	-5.465011	-0.722195
Cl	-3.740599	-5.345375	1.367880
O	1.194390	-0.191335	1.401365
O	1.470333	-1.443149	-0.427578
O	1.713247	4.369943	-0.979531
N	3.126312	1.107026	3.732630
C	-1.654807	-1.013223	-0.605965
C	-1.347300	-2.400504	-0.122714
C	-0.704522	-1.209118	0.560208
C	-1.135386	-0.619593	-1.966309
C	-2.977663	-0.368706	-0.269307
C	-2.324721	-3.198311	0.627039
C	0.745380	-0.993154	0.420978
C	-2.565222	-4.490296	0.442674
C	2.575075	0.141036	1.368093
C	2.905354	1.158385	0.300212
C	2.866762	0.683757	2.697240
C	2.105410	2.284636	0.152345
C	4.019907	0.969822	-0.503851
C	2.431669	3.220970	-0.818623
C	4.341419	1.923699	-1.458407
C	3.548148	3.047071	-1.626118
C	0.344483	4.325374	-0.952255
C	-0.314760	5.337370	-0.269882
C	-0.367397	3.343600	-1.630089
C	-1.702476	5.366122	-0.269449
C	-1.754128	3.380054	-1.613611
C	-2.427415	4.387156	-0.934496
H	-0.683171	-2.960383	-0.771343
H	-1.109083	-0.929540	1.526321
H	-0.887382	0.442564	-1.996568
H	-1.910408	-0.797033	-2.714129
H	-0.255058	-1.180434	-2.272278
H	-3.755506	-0.710636	-0.954625
H	-2.900880	0.715688	-0.368734
H	-3.311958	-0.576468	0.746407
H	-2.903577	-2.701597	1.396510
H	3.193454	-0.753104	1.238035
H	1.243848	2.437620	0.792011
H	4.633446	0.085770	-0.385917
H	5.208863	1.783786	-2.089682
H	3.790814	3.788533	-2.376810
H	0.254099	6.096813	0.251852
H	0.149069	2.563284	-2.175641
H	-2.216779	6.156758	0.261524
H	-2.309832	2.618571	-2.146030
H	-3.509181	4.411010	-0.928681

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	1.721685
Cl2	C14	1.722985
O3	C13	1.343757
O3	C15	1.420517
O4	C13	1.203370
O5	C23	1.369761
O5	C20	1.364610
N6	C17	1.148284
C7	C8	1.500880
C7	C9	1.517029
C7	C11	1.509533
C7	C10	1.508403
C8	H29	1.084090
C8	C12	1.467643
C8	C9	1.516228
C9	H30	1.084070
C9	C13	1.472495
C10	H31	1.091146
C10	H32	1.091503
C10	H33	1.087721
C11	H34	1.091612
C11	H35	1.091646
C11	H36	1.089309
C12	C14	1.327048
C12	H37	1.083460
C15	C17	1.465012
C15	H38	1.094895
C15	C16	1.511441
C16	C19	1.387192
C16	C18	1.389322
C18	H39	1.083912
C18	C20	1.387784
C19	H40	1.082537
C19	C21	1.387238
C20	C22	1.388818
C21	H41	1.081916
C21	C22	1.385413
C22	H42	1.082678
C23	C25	1.389285
C23	C24	1.387217
C24	H43	1.082848
C24	C26	1.388014
C25	H44	1.083170
C25	C27	1.387308
C26	H45	1.082379
C26	C28	1.387876
C27	C28	1.388801
C27	H46	1.082651
C28	H47	1.082045

Solvation input


CPCM Dielectric	-0.03221485Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68601893	Eh
Nuclear Repulsion	2780.11976890	Eh
Electronic Energy	-4830.80578783	Eh
One Electron Energy	-8335.10623619	Eh
Two Electron Energy	3504.30044836	Eh
Potential Energy	-4095.15910886	Eh
Kinetic Energy	2044.47308992	Eh
Virial Ratio	2.00303889
Dispersion correction	-0.025896897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95521	-2.04017	-1.08496
y	33.77131	-33.22834	0.54298
z	-12.43834	11.12889	-1.30945
μ [Debye]			4.53739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68601893	Eh
Final Single Point Energy	-2050.71191583
CPCM Dielectric	-0.03221485	Eh
Nuclear Repulsion	2780.1197689	Eh
Dispersion correction	-0.025896897	Eh

Report data

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