Cypermethrin_beta_CONF262_gas

Title:	Cypermethrin_beta_CONF262_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457073
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_beta_CONF262_gas
Cl	-4.841733	-2.454495	0.084077
Cl	-5.068858	-2.611232	-2.789029
O	1.694454	-1.886283	-0.367546
O	0.216066	-1.711469	1.306618
O	1.171229	3.429558	1.506711
N	4.998384	-1.862654	-0.306094
C	-0.947702	-4.269336	-0.152660
C	-1.810825	-3.063440	-0.386241
C	-0.326142	-2.978764	-0.652136
C	-0.738870	-4.723996	1.270653
C	-0.982961	-5.410036	-1.140693
C	-2.746487	-2.977106	-1.516982
C	0.510354	-2.130159	0.221445
C	-4.044021	-2.717949	-1.413396
C	2.601675	-1.039037	0.330069
C	2.394016	0.405632	-0.048796
C	3.940699	-1.506019	-0.035944
C	1.895894	1.292171	0.891438
C	2.679359	0.835382	-1.339966
C	1.687069	2.621835	0.544018
C	2.458062	2.158426	-1.676887
C	1.962327	3.058680	-0.745166
C	1.456547	4.768066	1.485682
C	0.398877	5.661697	1.535662
C	2.768795	5.223202	1.465901
C	0.659133	7.024223	1.570024
C	3.014612	6.586571	1.490878
C	1.963807	7.491901	1.542042
H	-2.131797	-2.560692	0.519255
H	-0.008639	-2.997078	-1.689024
H	0.222437	-5.229709	1.378090
H	-1.518557	-5.437204	1.542101
H	-0.773464	-3.907916	1.988030
H	-1.827642	-6.068109	-0.931860
H	-0.070737	-6.003633	-1.066724
H	-1.072838	-5.078740	-2.174641
H	-2.361409	-3.129184	-2.517927
H	2.487534	-1.160730	1.411322
H	1.658447	0.961145	1.894668
H	3.078990	0.146932	-2.073541
H	2.674323	2.501559	-2.679611
H	1.793636	4.089831	-1.026263
H	-0.616542	5.288456	1.553503
H	3.590672	4.519073	1.435576
H	-0.166576	7.722041	1.612059
H	4.036397	6.941967	1.477035
H	2.162242	8.554768	1.564581

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	1.717026
Cl2	C14	1.718734
O3	C15	1.423918
O3	C13	1.344797
O4	C13	1.199795
O5	C23	1.368741
O5	C20	1.358413
N6	C17	1.148419
C7	C8	1.501242
C7	C10	1.508690
C7	C11	1.509519
C7	C9	1.517033
C8	C12	1.470201
C8	C9	1.510680
C8	H29	1.084298
C9	H30	1.084565
C9	C13	1.477498
C10	H33	1.087112
C10	H31	1.091512
C10	H32	1.090991
C11	H36	1.089442
C11	H35	1.090863
C11	H34	1.090943
C12	C14	1.327210
C12	H37	1.083191
C15	C16	1.507889
C15	H38	1.094050
C15	C17	1.464590
C16	C18	1.384961
C16	C19	1.390405
C18	H39	1.082788
C18	C20	1.390077
C19	H40	1.082497
C19	C21	1.383088
C20	C22	1.388739
C21	H41	1.081649
C21	C22	1.387197
C22	H42	1.082010
C23	C25	1.389077
C23	C24	1.385547
C24	C26	1.387585
C24	H43	1.081990
C25	H44	1.082681
C25	C27	1.385577
C26	C28	1.386247
C26	H45	1.081902
C27	H46	1.081916
C27	C28	1.387959
C28	H47	1.081467

Total SCF energy

	Value	Units
Total Energy	-2050.66153309	Eh
Nuclear Repulsion	2653.86964265	Eh
Electronic Energy	-4704.53117574	Eh
One Electron Energy	-8083.06313653	Eh
Two Electron Energy	3378.53196079	Eh
Potential Energy	-4095.20005476	Eh
Kinetic Energy	2044.53852167	Eh
Virial Ratio	2.00299481
Dispersion correction	-0.022574778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.66165	-24.09890	-0.43726
y	6.47726	-5.91827	0.55899
z	6.47151	-6.83290	-0.36139
μ [Debye]			2.02430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66153309	Eh
Final Single Point Energy	-2050.68410787
Nuclear Repulsion	2653.86964265	Eh
Dispersion correction	-0.022574778	Eh

Report data

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