Cypermethrin_zeta_CONF102_gas

Title:	Cypermethrin_zeta_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457889
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_CONF102_gas
Cl	-4.405111	3.913610	-0.953763
Cl	-3.398784	6.550503	-0.359175
O	1.073510	1.104109	0.834965
O	-0.826944	0.351265	-0.075660
O	1.424874	-4.661127	-0.562119
N	2.957855	0.167371	3.391268
C	-0.249968	2.765141	-2.036517
C	-1.375557	3.092852	-1.099431
C	-0.066383	2.576426	-0.542846
C	-0.418854	1.572435	-2.946135
C	0.555599	3.877075	-2.665521
C	-1.776964	4.474269	-0.804592
C	-0.026898	1.232229	0.067276
C	-3.027542	4.911043	-0.719173
C	1.285253	-0.173795	1.412558
C	1.847025	-1.164639	0.419154
C	2.227697	0.037083	2.514395
C	1.351423	-2.457237	0.400890
C	2.861148	-0.783693	-0.450959
C	1.889285	-3.386459	-0.482324
C	3.367363	-1.710695	-1.346518
C	2.893207	-3.013138	-1.362920
C	1.117487	-5.347294	0.579967
C	1.906431	-5.273711	1.721560
C	0.005910	-6.175990	0.542909
C	1.565852	-6.031661	2.831151
C	-0.316020	-6.936052	1.656783
C	0.456273	-6.863844	2.806444
H	-2.179050	2.365275	-1.093852
H	0.583797	3.301270	-0.065626
H	-0.867633	1.894774	-3.886982
H	-1.055836	0.799159	-2.524514
H	0.547738	1.121232	-3.177765
H	0.040310	4.273166	-3.541864
H	1.525926	3.500321	-2.991806
H	0.743624	4.709442	-1.988666
H	-0.999738	5.208567	-0.632778
H	0.354868	-0.565962	1.837224
H	0.545619	-2.741676	1.066655
H	3.255444	0.223713	-0.430767
H	4.154044	-1.423233	-2.030935
H	3.295288	-3.743072	-2.052849
H	2.781995	-4.637633	1.747519
H	-0.594618	-6.224738	-0.355807
H	2.180897	-5.973473	3.719321
H	-1.182418	-7.583303	1.625249
H	0.198148	-7.454135	3.674958

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	1.716858
Cl2	C14	1.719084
O3	C15	1.418269
O3	C13	1.347835
O4	C13	1.198583
O5	C20	1.358979
O5	C23	1.367360
N6	C17	1.148482
C7	C10	1.509462
C7	C8	1.500825
C7	C9	1.516697
C7	C11	1.510292
C8	H29	1.083974
C8	C12	1.468459
C8	C9	1.513413
C9	C13	1.476710
C9	H30	1.084376
C10	H33	1.091575
C10	H31	1.091099
C10	H32	1.086953
C11	H35	1.090844
C11	H36	1.089184
C11	H34	1.091049
C12	H37	1.082956
C12	C14	1.327408
C15	C16	1.511361
C15	C17	1.465167
C15	H38	1.095332
C16	C19	1.389483
C16	C18	1.384473
C18	C20	1.390258
C18	H39	1.083268
C19	H40	1.082009
C19	C21	1.384779
C20	C22	1.386606
C21	H41	1.081632
C21	C22	1.386164
C22	H42	1.081885
C23	C24	1.389634
C23	C25	1.386980
C24	H43	1.082535
C24	C26	1.386245
C25	H44	1.081989
C25	C27	1.386380
C26	H45	1.081902
C26	C28	1.387193
C27	H46	1.081931
C27	C28	1.386856
C28	H47	1.081383

Total SCF energy

	Value	Units
Total Energy	-2050.66104245	Eh
Nuclear Repulsion	2675.91388815	Eh
Electronic Energy	-4726.57493060	Eh
One Electron Energy	-8127.00246371	Eh
Two Electron Energy	3400.42753311	Eh
Potential Energy	-4095.19503576	Eh
Kinetic Energy	2044.53399332	Eh
Virial Ratio	2.00299679
Dispersion correction	-0.023307630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.09379	-22.86485	0.22894
y	-26.65560	26.42807	-0.22754
z	-8.59200	7.40714	-1.18485
μ [Debye]			3.12141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66104245	Eh
Final Single Point Energy	-2050.68435008
Nuclear Repulsion	2675.91388815	Eh
Dispersion correction	-0.023307630	Eh

Report data

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