Cypermethrin_theta_CONF349_gas

Title:	Cypermethrin_theta_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457595
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_theta_CONF349_gas
Cl	-0.954070	-4.915880	-0.809020
Cl	0.866481	-7.032609	-1.540178
O	-0.871638	-0.930586	-0.872742
O	-0.138157	-1.171298	1.228918
O	-0.741093	3.937541	2.003197
N	-3.956497	-0.459764	-1.988082
C	2.443868	-2.290819	-0.133229
C	1.550964	-3.426483	0.235699
C	0.988293	-2.277579	-0.571425
C	2.941638	-1.368136	0.951898
C	3.441230	-2.490892	-1.250266
C	1.686581	-4.763411	-0.383613
C	-0.029116	-1.413759	0.057697
C	0.666987	-5.474440	-0.846975
C	-1.907950	-0.070119	-0.414120
C	-1.462225	1.370330	-0.424962
C	-3.044558	-0.292580	-1.310419
C	-1.279154	2.031589	0.776437
C	-1.200089	2.014823	-1.629876
C	-0.851260	3.355578	0.781994
C	-0.766440	3.327030	-1.611800
C	-0.592384	4.009481	-0.414922
C	-0.082398	5.130365	2.135053
C	-0.808550	6.246760	2.516858
C	1.289996	5.207052	1.940281
C	-0.150232	7.451993	2.714013
C	1.935374	6.418274	2.132808
C	1.219425	7.543194	2.518995
H	1.226500	-3.438658	1.273611
H	0.824458	-2.465949	-1.625876
H	3.134500	-0.370612	0.553811
H	3.883001	-1.750732	1.350305
H	2.245255	-1.269169	1.779917
H	4.363694	-2.931516	-0.866988
H	3.698595	-1.534650	-1.707470
H	3.064417	-3.143052	-2.038538
H	2.673125	-5.208738	-0.440401
H	-2.222263	-0.353470	0.594838
H	-1.462350	1.529600	1.718069
H	-1.345055	1.502135	-2.572185
H	-0.569001	3.840598	-2.543175
H	-0.268325	5.041300	-0.426341
H	-1.877137	6.164870	2.666902
H	1.846712	4.325647	1.648332
H	-0.714505	8.323546	3.018111
H	3.005507	6.481190	1.985792
H	1.728823	8.484770	2.672827

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	1.715009
Cl2	C14	1.717038
O3	C13	1.344997
O3	C15	1.422913
O4	C13	1.201015
O5	C23	1.368976
O5	C20	1.357260
N6	C17	1.148395
C7	C9	1.520161
C7	C8	1.491012
C7	C11	1.510805
C7	C10	1.508847
C8	C9	1.512623
C8	C12	1.479634
C8	H29	1.087514
C9	C13	1.475500
C9	H30	1.083601
C10	H33	1.086443
C10	H31	1.091203
C10	H32	1.091454
C11	H36	1.090263
C11	H34	1.091784
C11	H35	1.090720
C12	C14	1.326589
C12	H37	1.083887
C15	H38	1.094110
C15	C16	1.507873
C15	C17	1.464486
C16	C18	1.383524
C16	C19	1.391368
C18	C20	1.391428
C18	H39	1.082693
C19	H40	1.082502
C19	C21	1.382124
C20	C22	1.388241
C21	C22	1.388723
C21	H41	1.081755
C22	H42	1.081571
C23	C24	1.385428
C23	C25	1.388266
C24	H43	1.082173
C24	C26	1.387386
C25	C27	1.385871
C25	H44	1.082609
C26	H45	1.081889
C26	C28	1.386474
C27	H46	1.082015
C27	C28	1.388225
C28	H47	1.081534

Total SCF energy

	Value	Units
Total Energy	-2050.65993932	Eh
Nuclear Repulsion	2701.99944820	Eh
Electronic Energy	-4752.65938752	Eh
One Electron Energy	-8179.48198836	Eh
Two Electron Energy	3426.82260084	Eh
Potential Energy	-4095.19680612	Eh
Kinetic Energy	2044.53686679	Eh
Virial Ratio	2.00299485
Dispersion correction	-0.023740641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.54705	-19.42093	2.12613
y	38.36674	-37.20921	1.15753
z	8.79661	-8.42818	0.36843
μ [Debye]			6.22405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65993932	Eh
Final Single Point Energy	-2050.68367996
Nuclear Repulsion	2701.9994482	Eh
Dispersion correction	-0.023740641	Eh

Report data

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