Cypermethrin_CONF73_gas

Title:	Cypermethrin_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456736
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_CONF73_gas
Cl	-1.929722	-5.590216	-1.382159
Cl	-3.117417	-6.412636	1.113893
O	1.582590	-0.892579	1.359059
O	1.316294	-1.755252	-0.688332
O	-0.007166	3.628532	-0.002231
N	4.063547	0.502819	3.047165
C	-1.696830	-1.472964	0.303579
C	-1.287100	-2.909036	0.129706
C	-0.420787	-1.982930	0.947747
C	-1.632204	-0.572209	-0.906514
C	-2.821037	-1.113620	1.245188
C	-1.988528	-4.011825	0.798950
C	0.894253	-1.569279	0.417636
C	-2.299380	-5.176617	0.243274
C	2.755599	-0.234653	0.908416
C	2.424549	0.959896	0.042642
C	3.472366	0.175333	2.118488
C	1.391797	1.807047	0.416671
C	3.145246	1.200130	-1.116364
C	1.063221	2.886639	-0.390134
C	2.822278	2.294529	-1.903154
C	1.780930	3.138632	-1.554937
C	-0.096097	4.940811	-0.381288
C	-1.240454	5.352221	-1.045821
C	0.906529	5.847827	-0.064139
C	-1.383760	6.688193	-1.391882
C	0.755532	7.177369	-0.424001
C	-0.387076	7.602732	-1.087958
H	-0.884808	-3.143843	-0.849048
H	-0.459758	-2.082375	2.027170
H	-1.441896	0.461860	-0.611940
H	-2.589335	-0.597298	-1.429852
H	-0.861585	-0.864682	-1.615741
H	-3.787048	-1.247969	0.755950
H	-2.742312	-0.067016	1.542630
H	-2.827406	-1.708688	2.157648
H	-2.277171	-3.882298	1.834762
H	3.400713	-0.923161	0.351894
H	0.826033	1.636380	1.324624
H	3.941046	0.529882	-1.414230
H	3.374636	2.483267	-2.814002
H	1.525363	3.975240	-2.191614
H	-2.011650	4.630587	-1.281477
H	1.793033	5.518457	0.463195
H	-2.278484	7.011423	-1.907453
H	1.534453	7.886211	-0.176326
H	-0.500514	8.642753	-1.362155

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	1.717482
Cl2	C14	1.718984
O3	C13	1.348335
O3	C15	1.418413
O4	C13	1.198278
O5	C20	1.358897
O5	C23	1.368820
N6	C17	1.148557
C7	C8	1.503467
C7	C9	1.517664
C7	C10	1.509921
C7	C11	1.509833
C8	C12	1.468343
C8	H29	1.083943
C8	C9	1.509093
C9	H30	1.084694
C9	C13	1.476975
C10	H31	1.091920
C10	H32	1.091152
C10	H33	1.087381
C11	H34	1.091137
C11	H35	1.090894
C11	H36	1.089371
C12	H37	1.083051
C12	C14	1.327458
C15	C17	1.464963
C15	C16	1.511987
C15	H38	1.095414
C16	C18	1.387133
C16	C19	1.385789
C18	C20	1.387233
C18	H39	1.083326
C19	H40	1.082245
C19	C21	1.386022
C20	C22	1.391177
C21	C22	1.384980
C21	H41	1.081834
C22	H42	1.081936
C23	C25	1.388712
C23	C24	1.385790
C24	H43	1.082143
C24	C26	1.387485
C25	H44	1.082800
C25	C27	1.385634
C26	C28	1.386409
C26	H45	1.082045
C27	C28	1.388282
C27	H46	1.081905
C28	H47	1.081525

Total SCF energy

	Value	Units
Total Energy	-2050.66037155	Eh
Nuclear Repulsion	2708.18627874	Eh
Electronic Energy	-4758.84665030	Eh
One Electron Energy	-8191.54563334	Eh
Two Electron Energy	3432.69898304	Eh
Potential Energy	-4095.19079425	Eh
Kinetic Energy	2044.53042270	Eh
Virial Ratio	2.00299822
Dispersion correction	-0.024391339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25554	-2.13689	-0.88135
y	42.69908	-41.48906	1.21001
z	-4.71687	3.75111	-0.96576
μ [Debye]			4.52811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66037155	Eh
Final Single Point Energy	-2050.68476289
Nuclear Repulsion	2708.18627874	Eh
Dispersion correction	-0.024391339	Eh

Report data

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