Cypermethrin_zeta_CONF122_gas

Title:	Cypermethrin_zeta_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457897
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_zeta_CONF122_gas
Cl	-3.592598	3.957385	-2.845608
Cl	-3.505551	6.389114	-1.296154
O	0.366788	0.887034	1.400792
O	-0.815113	0.268621	-0.395938
O	2.068094	-4.475739	-0.564988
N	1.097808	-0.480321	4.320560
C	0.415124	3.012088	-1.416198
C	-1.065173	3.127945	-1.185757
C	-0.184860	2.563288	-0.097275
C	0.896707	1.993012	-2.420330
C	1.279203	4.248801	-1.363056
C	-1.721738	4.425400	-0.970517
C	-0.275962	1.128564	0.240728
C	-2.794422	4.858646	-1.621302
C	0.472779	-0.473449	1.783332
C	1.529235	-1.210194	0.991422
C	0.820823	-0.458235	3.206234
C	1.280939	-2.509284	0.581420
C	2.741555	-0.596549	0.702527
C	2.262381	-3.210007	-0.110693
C	3.700061	-1.295909	-0.012050
C	3.472030	-2.602326	-0.414053
C	1.373796	-5.374912	0.196459
C	1.583571	-5.497613	1.564546
C	0.483285	-6.211015	-0.459577
C	0.885761	-6.463480	2.272735
C	-0.199097	-7.180267	0.260063
C	-0.006259	-7.307842	1.627393
H	-1.660097	2.389262	-1.710935
H	0.033198	3.207763	0.747479
H	0.216756	1.152854	-2.534783
H	1.873309	1.596550	-2.136054
H	1.004160	2.467556	-3.396499
H	2.314784	3.977866	-1.152658
H	0.967687	4.958187	-0.597182
H	1.258528	4.769860	-2.321426
H	-1.311191	5.091149	-0.221252
H	-0.490419	-0.983736	1.675704
H	0.325059	-2.973269	0.792514
H	2.939736	0.414852	1.031662
H	4.646032	-0.826050	-0.245323
H	4.223200	-3.154928	-0.962381
H	2.286861	-4.851499	2.074572
H	0.334934	-6.101796	-1.525835
H	1.049301	-6.558721	3.338039
H	-0.891337	-7.834158	-0.253643
H	-0.543937	-8.061365	2.186509

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	1.717056
Cl2	C14	1.718650
O3	C13	1.348040
O3	C15	1.417210
O4	C13	1.198136
O5	C23	1.367612
O5	C20	1.358753
N6	C17	1.148447
C7	C8	1.502599
C7	C9	1.516892
C7	C10	1.509543
C7	C11	1.509608
C8	C9	1.509497
C8	C12	1.469964
C8	H29	1.084158
C9	C13	1.476814
C9	H30	1.084669
C10	H33	1.090708
C10	H32	1.091671
C10	H31	1.086875
C11	H34	1.090918
C11	H36	1.091056
C11	H35	1.089419
C12	H37	1.083129
C12	C14	1.327356
C15	C17	1.464929
C15	H38	1.095320
C15	C16	1.511957
C16	C19	1.389151
C16	C18	1.384698
C18	C20	1.390418
C18	H39	1.083305
C19	H40	1.081914
C19	C21	1.385084
C20	C22	1.387283
C21	C22	1.385760
C21	H41	1.081686
C22	H42	1.081799
C23	C24	1.389505
C23	C25	1.386529
C24	H43	1.082685
C24	C26	1.386135
C25	C27	1.386714
C25	H44	1.082055
C26	H45	1.081984
C26	C28	1.387484
C27	H46	1.081972
C27	C28	1.386742
C28	H47	1.081437

Total SCF energy

	Value	Units
Total Energy	-2050.66050912	Eh
Nuclear Repulsion	2679.63988442	Eh
Electronic Energy	-4730.30039354	Eh
One Electron Energy	-8134.42958092	Eh
Two Electron Energy	3404.12918737	Eh
Potential Energy	-4095.19540982	Eh
Kinetic Energy	2044.53490070	Eh
Virial Ratio	2.00299609
Dispersion correction	-0.023690793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.54925	-25.85490	0.69435
y	-24.37198	24.34258	-0.02939
z	2.31390	-3.17004	-0.85614
μ [Debye]			2.80286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66050912	Eh
Final Single Point Energy	-2050.68419991
Nuclear Repulsion	2679.63988442	Eh
Dispersion correction	-0.023690793	Eh

Report data

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