Cypermethrin_zeta_CONF139_gas

Title:	Cypermethrin_zeta_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457907
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_CONF139_gas
Cl	-4.094171	4.028825	0.426221
Cl	-2.891105	6.577206	-0.183527
O	1.407135	1.030072	0.281085
O	-0.680933	0.225948	0.232164
O	1.293360	-4.670462	-0.623529
N	3.764772	0.737984	2.592618
C	-0.974405	2.174549	-2.203657
C	-1.553016	2.811280	-0.975749
C	-0.144275	2.245759	-0.937063
C	-1.568171	0.866158	-2.666124
C	-0.506416	3.043699	-3.347353
C	-1.737214	4.262747	-0.854316
C	0.116604	1.059592	-0.097873
C	-2.772181	4.865238	-0.281319
C	1.816372	-0.087649	1.060726
C	2.255886	-1.233427	0.183033
C	2.911068	0.391098	1.907302
C	1.555718	-2.428963	0.223850
C	3.334697	-1.074481	-0.679068
C	1.953066	-3.483220	-0.591643
C	3.707375	-2.124812	-1.499812
C	3.027213	-3.331888	-1.456301
C	0.738039	-5.171057	0.522069
C	1.466945	-5.268737	1.700774
C	-0.566017	-5.635734	0.456265
C	0.875146	-5.837395	2.817317
C	-1.142636	-6.211087	1.578603
C	-0.428227	-6.310841	2.762743
H	-2.287163	2.204215	-0.458565
H	0.668042	2.963276	-0.959059
H	-1.961566	0.263905	-1.851725
H	-0.823355	0.269690	-3.195691
H	-2.387107	1.065233	-3.359107
H	0.186305	2.489704	-3.982062
H	0.008007	3.946664	-3.020976
H	-1.352498	3.349589	-3.964620
H	-0.968397	4.910874	-1.256213
H	1.005764	-0.413830	1.719535
H	0.699281	-2.534564	0.878192
H	3.884191	-0.142183	-0.705775
H	4.546923	-2.011350	-2.172314
H	3.321798	-4.159130	-2.088453
H	2.488310	-4.912104	1.745384
H	-1.117408	-5.551217	-0.470890
H	1.442669	-5.916071	3.735186
H	-2.159403	-6.577181	1.525414
H	-0.881913	-6.756822	3.637326

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	1.716932
Cl2	C14	1.718878
O3	C13	1.345344
O3	C15	1.422890
O4	C13	1.199980
O5	C23	1.367981
O5	C20	1.358592
N6	C17	1.148389
C7	C9	1.516063
C7	C8	1.499325
C7	C11	1.510787
C7	C10	1.509411
C8	C9	1.518506
C8	C12	1.468139
C8	H29	1.083964
C9	C13	1.476242
C9	H30	1.084054
C10	H32	1.091314
C10	H33	1.091106
C10	H31	1.086607
C11	H35	1.089265
C11	H36	1.091074
C11	H34	1.090701
C12	C14	1.327583
C12	H37	1.082899
C15	C16	1.508749
C15	C17	1.464325
C15	H38	1.094307
C16	C19	1.390077
C16	C18	1.386076
C18	C20	1.390817
C18	H39	1.082959
C19	C21	1.384090
C19	H40	1.082514
C20	C22	1.387201
C21	H41	1.081653
C21	C22	1.386198
C22	H42	1.082001
C23	C24	1.389313
C23	C25	1.385935
C24	H43	1.082757
C24	C26	1.385737
C25	C27	1.386782
C25	H44	1.082031
C26	H45	1.082015
C26	C28	1.387772
C27	H46	1.081975
C27	C28	1.386549
C28	H47	1.081492

Total SCF energy

	Value	Units
Total Energy	-2050.66174652	Eh
Nuclear Repulsion	2683.85566165	Eh
Electronic Energy	-4734.51740816	Eh
One Electron Energy	-8142.95975160	Eh
Two Electron Energy	3408.44234344	Eh
Potential Energy	-4095.19597990	Eh
Kinetic Energy	2044.53423338	Eh
Virial Ratio	2.00299702
Dispersion correction	-0.022872285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.82739	-14.09200	-0.26461
y	-30.56584	29.89813	-0.66771
z	-13.68559	12.37043	-1.31517
μ [Debye]			3.80890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66174652	Eh
Final Single Point Energy	-2050.6846188
Nuclear Repulsion	2683.85566165	Eh
Dispersion correction	-0.022872285	Eh

Report data

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