Cypermethrin_CONF344_gas

Title:	Cypermethrin_CONF344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456686
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_CONF344_gas
Cl	-2.544682	-3.803259	-1.239779
Cl	-3.260554	-6.321369	-0.022472
O	0.786915	-1.113829	-0.655877
O	-0.943453	-0.300431	0.503270
O	1.270929	4.569903	0.929911
N	2.471772	-0.162637	-3.342075
C	-0.220546	-2.812344	2.305380
C	-1.499362	-3.000565	1.558753
C	-0.267262	-2.579088	0.801906
C	-0.092682	-1.648766	3.257098
C	0.551274	-4.035945	2.740411
C	-2.082734	-4.342860	1.341801
C	-0.217501	-1.216872	0.235960
C	-2.560845	-4.766258	0.179546
C	0.979448	0.171778	-1.222995
C	1.640912	1.132355	-0.261782
C	1.819465	-0.037191	-2.405061
C	1.127566	2.410746	-0.124365
C	2.755371	0.736169	0.467963
C	1.746061	3.310819	0.735870
C	3.343866	1.632493	1.344242
C	2.851183	2.921605	1.477488
C	0.803026	5.290726	-0.133358
C	1.448438	5.294941	-1.364068
C	-0.323828	6.071461	0.075259
C	0.948470	6.082830	-2.388946
C	-0.805226	6.863871	-0.955468
C	-0.177539	6.869070	-2.192124
H	-2.231361	-2.206844	1.688449
H	0.231200	-3.333829	0.204507
H	-0.691932	-0.790773	2.962582
H	0.945609	-1.321333	3.332582
H	-0.415712	-1.952401	4.254216
H	0.186825	-4.398410	3.703736
H	1.609575	-3.799514	2.857763
H	0.473436	-4.856241	2.026372
H	-2.156614	-5.016431	2.187578
H	0.025788	0.591526	-1.560761
H	0.243108	2.704828	-0.676207
H	3.161467	-0.260526	0.355011
H	4.208953	1.332325	1.920079
H	3.316180	3.627899	2.152255
H	2.334958	4.694531	-1.523370
H	-0.811846	6.057615	1.040841
H	1.451466	6.084394	-3.346864
H	-1.682890	7.474464	-0.789954
H	-0.559695	7.483809	-2.995550

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	1.715259
Cl2	C14	1.717200
O3	C15	1.418266
O3	C13	1.347161
O4	C13	1.199302
O5	C20	1.359667
O5	C23	1.367136
N6	C17	1.148580
C7	C8	1.492732
C7	C9	1.522178
C7	C10	1.508652
C7	C11	1.510681
C8	C12	1.479577
C8	H29	1.087491
C8	C9	1.506164
C9	H30	1.083967
C9	C13	1.475942
C10	H33	1.091232
C10	H31	1.087195
C10	H32	1.091310
C11	H36	1.090319
C11	H35	1.090721
C11	H34	1.091879
C12	H37	1.083741
C12	C14	1.326157
C15	C16	1.511348
C15	C17	1.465120
C15	H38	1.095327
C16	C19	1.389788
C16	C18	1.384446
C18	H39	1.083180
C18	C20	1.390206
C19	H40	1.082161
C19	C21	1.384770
C20	C22	1.386643
C21	H41	1.081695
C21	C22	1.386471
C22	H42	1.081843
C23	C24	1.389684
C23	C25	1.386675
C24	H43	1.082491
C24	C26	1.386042
C25	H44	1.081990
C25	C27	1.386382
C26	H45	1.081949
C26	C28	1.387375
C27	H46	1.081902
C27	C28	1.386844
C28	H47	1.081407

Total SCF energy

	Value	Units
Total Energy	-2050.65908805	Eh
Nuclear Repulsion	2728.73080904	Eh
Electronic Energy	-4779.38989708	Eh
One Electron Energy	-8232.86681786	Eh
Two Electron Energy	3453.47692078	Eh
Potential Energy	-4095.19695287	Eh
Kinetic Energy	2044.53786483	Eh
Virial Ratio	2.00299394
Dispersion correction	-0.024465950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.94870	-17.03757	-0.08887
y	25.22277	-25.13431	0.08846
z	18.21445	-16.66045	1.55400
μ [Debye]			3.96279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65908805	Eh
Final Single Point Energy	-2050.683554
Nuclear Repulsion	2728.73080904	Eh
Dispersion correction	-0.024465950	Eh

Report data

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