Cypermethrin_zeta_CONF134_gas

Title:	Cypermethrin_zeta_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421277
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF134_gas
Cl	-4.178259	3.599542	0.533112
Cl	-3.303417	6.237591	-0.237386
O	1.598929	1.147215	0.284766
O	-0.436174	0.224983	0.419544
O	1.279501	-4.467007	-0.615096
N	4.228541	1.026481	2.287040
C	-0.927817	1.996970	-2.125715
C	-1.565351	2.617810	-0.918677
C	-0.105228	2.212857	-0.870444
C	-1.377282	0.612572	-2.525445
C	-0.560907	2.858417	-3.311259
C	-1.912149	4.042445	-0.853745
C	0.285999	1.088025	0.001806
C	-2.987734	4.547989	-0.262340
C	2.130365	0.073387	1.055686
C	2.487997	-1.102705	0.179723
C	3.307376	0.618177	1.735752
C	1.708277	-2.248936	0.233732
C	3.557097	-1.016293	-0.704005
C	2.017459	-3.326681	-0.588724
C	3.844437	-2.090724	-1.528538
C	3.085273	-3.248426	-1.471727
C	0.659467	-4.910544	0.520559
C	1.339107	-5.023531	1.726885
C	-0.665364	-5.303804	0.416376
C	0.675365	-5.528851	2.833505
C	-1.314136	-5.817779	1.528983
C	-0.650669	-5.927223	2.741350
H	-2.224180	1.955186	-0.369493
H	0.628298	3.008974	-0.931063
H	-0.571805	0.073544	-3.027153
H	-2.209324	0.691908	-3.226780
H	-1.710056	0.010716	-1.684034
H	0.184043	2.352436	-3.926628
H	-0.143572	3.825001	-3.031469
H	-1.437566	3.043132	-3.933966
H	-1.240207	4.754949	-1.315774
H	1.415582	-0.237740	1.823657
H	0.857960	-2.294066	0.902156
H	4.168809	-0.123910	-0.742290
H	4.678021	-2.034360	-2.215478
H	3.313440	-4.093814	-2.107319
H	2.377318	-4.725952	1.802045
H	-1.177013	-5.211786	-0.532516
H	1.203858	-5.616815	3.773459
H	-2.347351	-6.127537	1.445722
H	-1.161217	-6.323591	3.608393

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	1.717453
Cl2	C14	1.719021
O3	C15	1.424727
O3	C13	1.344379
O4	C13	1.200367
O5	C23	1.367801
O5	C20	1.358536
N6	C17	1.148554
C7	C8	1.499611
C7	C11	1.510705
C7	C9	1.516234
C7	C10	1.509424
C8	H29	1.083849
C8	C12	1.467675
C8	C9	1.516005
C9	H30	1.084222
C9	C13	1.476186
C10	H31	1.091355
C10	H32	1.091082
C10	H33	1.086711
C11	H34	1.090709
C11	H35	1.089374
C11	H36	1.091061
C12	C14	1.327485
C12	H37	1.082884
C15	C16	1.509438
C15	C17	1.464459
C15	H38	1.094301
C16	C19	1.389754
C16	C18	1.387345
C18	C20	1.390526
C18	H39	1.082528
C19	C21	1.384493
C19	H40	1.082592
C20	C22	1.387820
C21	H41	1.081631
C21	C22	1.385580
C22	H42	1.081997
C23	C24	1.389208
C23	C25	1.385888
C24	H43	1.082628
C24	C26	1.385825
C25	C27	1.386712
C25	H44	1.081965
C26	H45	1.081922
C26	C28	1.387645
C27	H46	1.081857
C27	C28	1.386362
C28	H47	1.081448

Total SCF energy

	Value	Units
Total Energy	-2050.66196608	Eh
Nuclear Repulsion	2704.00042930	Eh
Electronic Energy	-4754.66239539	Eh
One Electron Energy	-8183.26526069	Eh
Two Electron Energy	3428.60286531	Eh
Potential Energy	-4095.19608435	Eh
Kinetic Energy	2044.53411826	Eh
Virial Ratio	2.00299719
Dispersion correction	-0.023173138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.63264	-15.01230	-0.37966
y	-29.17469	28.46266	-0.71202
z	-13.36718	12.14663	-1.22055
μ [Debye]			3.71907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66196608	Eh
Final Single Point Energy	-2050.68513922
Nuclear Repulsion	2704.0004293	Eh
Dispersion correction	-0.023173138	Eh

Report data

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