Cypermethrin_zeta_CONF51_gas

Title:	Cypermethrin_zeta_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458009
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_CONF51_gas
Cl	-0.809240	4.310938	-1.454754
Cl	-3.618403	4.919324	-1.738358
O	1.179376	0.472054	-0.890093
O	1.197830	1.626503	1.032795
O	1.482974	-3.964791	1.521599
N	3.505987	0.342302	-3.248272
C	-1.862322	0.800249	0.940349
C	-1.675636	2.251019	0.650756
C	-0.864485	1.241615	-0.122431
C	-1.381101	0.255639	2.262429
C	-3.091299	0.097717	0.415475
C	-2.703784	3.052775	-0.049016
C	0.589905	1.166479	0.108118
C	-2.416319	3.970745	-0.962358
C	2.573133	0.269654	-0.807701
C	2.945043	-1.044293	-0.143687
C	3.075708	0.308208	-2.184137
C	1.971951	-1.899060	0.351938
C	4.290596	-1.364367	-0.029225
C	2.357843	-3.084368	0.969243
C	4.659356	-2.550283	0.583850
C	3.702000	-3.414988	1.082846
C	0.140039	-3.875351	1.287678
C	-0.383746	-4.013121	0.008453
C	-0.696917	-3.711418	2.381162
C	-1.758358	-3.981862	-0.168090
C	-2.071267	-3.693866	2.192958
C	-2.606257	-3.823981	0.920115
H	-1.101820	2.800914	1.392936
H	-1.168574	1.047262	-1.144601
H	-0.518039	0.789274	2.653112
H	-1.118863	-0.800358	2.174499
H	-2.180387	0.333162	3.001670
H	-3.413469	0.479697	-0.553682
H	-3.924136	0.212011	1.112459
H	-2.898128	-0.970326	0.305249
H	-3.745802	2.913029	0.213319
H	3.045220	1.089438	-0.254558
H	0.923506	-1.652631	0.259085
H	5.049894	-0.700152	-0.423201
H	5.706547	-2.806254	0.672679
H	3.984702	-4.340886	1.565569
H	0.275707	-4.152309	-0.838833
H	-0.269464	-3.612550	3.370371
H	-2.168157	-4.093676	-1.163113
H	-2.724279	-3.574470	3.047372
H	-3.678339	-3.811578	0.776367

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	1.714902
Cl2	C14	1.716678
O3	C15	1.410784
O3	C13	1.351343
O4	C13	1.198425
O5	C20	1.358542
O5	C23	1.366087
N6	C17	1.148340
C7	C9	1.523149
C7	C8	1.491124
C7	C10	1.508665
C7	C11	1.509778
C8	C9	1.508204
C8	H29	1.087419
C8	C12	1.479724
C9	H30	1.084009
C9	C13	1.474466
C10	H33	1.091488
C10	H32	1.091618
C10	H31	1.087325
C11	H36	1.090954
C11	H35	1.092002
C11	H34	1.090398
C12	H37	1.083582
C12	C14	1.326461
C15	H38	1.095846
C15	C17	1.465825
C15	C16	1.518449
C16	C19	1.387826
C16	C18	1.386787
C18	H39	1.081011
C18	C20	1.391019
C19	H40	1.083020
C19	C21	1.385006
C20	C22	1.388875
C21	H41	1.081675
C21	C22	1.383200
C22	H42	1.081771
C23	C25	1.386750
C23	C24	1.389154
C24	H43	1.082657
C24	C26	1.386255
C25	H44	1.082139
C25	C27	1.387288
C26	C28	1.388542
C26	H45	1.081900
C27	C28	1.386821
C27	H46	1.081990
C28	H47	1.081747

Total SCF energy

	Value	Units
Total Energy	-2050.65878288	Eh
Nuclear Repulsion	2844.57143589	Eh
Electronic Energy	-4895.23021877	Eh
One Electron Energy	-8464.18190366	Eh
Two Electron Energy	3568.95168490	Eh
Potential Energy	-4095.17907489	Eh
Kinetic Energy	2044.52029201	Eh
Virial Ratio	2.00300241
Dispersion correction	-0.027687181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.34488	2.04548	-1.29940
y	-32.13627	31.19540	-0.94087
z	19.43821	-18.10344	1.33477
μ [Debye]			5.30457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65878288	Eh
Final Single Point Energy	-2050.68647006
Nuclear Repulsion	2844.57143589	Eh
Dispersion correction	-0.027687181	Eh

Report data

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