Cypermethrin_zeta_CONF156_gas

Title:	Cypermethrin_zeta_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421265
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF156_gas
Cl	-3.324020	4.945135	1.313675
Cl	-2.333472	7.209269	-0.172206
O	1.623500	1.263053	-0.262612
O	-0.304040	0.913934	0.817620
O	0.451338	-4.218974	1.286657
N	4.800886	0.550721	0.299362
C	-1.416618	2.339163	-1.783821
C	-1.483269	3.247881	-0.590634
C	-0.182635	2.551053	-0.928561
C	-2.181054	1.039158	-1.721228
C	-1.361432	2.922995	-3.175576
C	-1.565199	4.708597	-0.712786
C	0.320253	1.499631	-0.021626
C	-2.309145	5.504251	0.046282
C	2.216851	0.211739	0.485729
C	1.824722	-1.150928	-0.034763
C	3.662772	0.414744	0.368524
C	1.320823	-2.095442	0.841957
C	1.983550	-1.455049	-1.381757
C	0.975772	-3.358037	0.376485
C	1.623023	-2.711361	-1.837328
C	1.119286	-3.669127	-0.969384
C	0.643570	-5.565964	1.151667
C	1.903541	-6.105633	0.924261
C	-0.459484	-6.389696	1.313648
C	2.048378	-7.482261	0.855745
C	-0.298131	-7.765801	1.253484
C	0.952328	-8.317380	1.019889
H	-2.000137	2.826128	0.263770
H	0.594309	3.152316	-1.387527
H	-1.701108	0.277529	-2.338396
H	-3.189808	1.191625	-2.108011
H	-2.269960	0.644548	-0.712195
H	-0.744955	3.818500	-3.244205
H	-2.363176	3.183775	-3.520424
H	-0.949039	2.192857	-3.873259
H	-0.969027	5.194002	-1.475553
H	1.949393	0.293579	1.544462
H	1.179902	-1.860567	1.889493
H	2.386605	-0.722164	-2.068639
H	1.735181	-2.955636	-2.885144
H	0.839108	-4.645437	-1.342460
H	2.764496	-5.459525	0.808715
H	-1.431752	-5.950864	1.494692
H	3.029477	-7.903485	0.680845
H	-1.158625	-8.408114	1.385641
H	1.074246	-9.390821	0.970627

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	1.717227
Cl2	C14	1.719132
O3	C15	1.420331
O3	C13	1.346290
O4	C13	1.198798
O5	C23	1.367318
O5	C20	1.358181
N6	C17	1.148293
C7	C11	1.510261
C7	C9	1.516272
C7	C8	1.501301
C7	C10	1.509402
C8	C12	1.468102
C8	H29	1.083990
C8	C9	1.513741
C9	C13	1.476792
C9	H30	1.084347
C10	H31	1.091478
C10	H32	1.091069
C10	H33	1.087092
C11	H35	1.091063
C11	H34	1.089350
C11	H36	1.090840
C12	C14	1.327669
C12	H37	1.082983
C15	H38	1.095056
C15	C17	1.464799
C15	C16	1.510476
C16	C19	1.390003
C16	C18	1.383712
C18	H39	1.082754
C18	C20	1.389198
C19	C21	1.384140
C19	H40	1.082303
C20	C22	1.388790
C21	C22	1.387225
C21	H41	1.081743
C22	H42	1.082066
C23	C24	1.389418
C23	C25	1.386182
C24	H43	1.082613
C24	C26	1.385921
C25	C27	1.386838
C25	H44	1.081968
C26	C28	1.387693
C26	H45	1.081931
C27	H46	1.081888
C27	C28	1.386526
C28	H47	1.081465

Total SCF energy

	Value	Units
Total Energy	-2050.66104127	Eh
Nuclear Repulsion	2650.98869320	Eh
Electronic Energy	-4701.64973447	Eh
One Electron Energy	-8077.21017655	Eh
Two Electron Energy	3375.56044208	Eh
Potential Energy	-4095.19494846	Eh
Kinetic Energy	2044.53390720	Eh
Virial Ratio	2.00299684
Dispersion correction	-0.023033950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.28082	-7.15841	-0.87760
y	-39.39621	38.29793	-1.09828
z	-16.57515	15.39921	-1.17593
μ [Debye]			4.65864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66104127	Eh
Final Single Point Energy	-2050.68407522
Nuclear Repulsion	2650.9886932	Eh
Dispersion correction	-0.023033950	Eh

Report data

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