Cypermethrin_zeta_CONF224_gas

Title:	Cypermethrin_zeta_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421237
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_CONF224_gas
Cl	-0.423547	6.465922	-0.519087
Cl	-2.551115	6.404844	-2.465765
O	0.732065	0.412266	-1.127684
O	1.326610	1.791109	0.533652
O	0.802456	-4.764967	-0.014602
N	2.572382	-0.931305	-3.530340
C	-1.739262	2.356039	0.724733
C	-1.092302	3.417769	-0.112037
C	-0.855444	1.951638	-0.436990
C	-1.269254	2.198200	2.150794
C	-3.213264	2.067488	0.559410
C	-1.840802	4.242357	-1.068067
C	0.506105	1.409760	-0.255885
C	-1.626515	5.530044	-1.310621
C	2.017764	-0.202003	-1.084276
C	2.034565	-1.371693	-0.132446
C	2.313072	-0.609741	-2.459008
C	1.395946	-2.555462	-0.474836
C	2.654100	-1.241240	1.102815
C	1.394404	-3.620203	0.413789
C	2.646013	-2.311945	1.983010
C	2.025153	-3.503999	1.648499
C	0.278021	-5.647893	0.887884
C	-0.629290	-5.241221	1.857879
C	0.635490	-6.981541	0.768518
C	-1.170803	-6.184221	2.716832
C	0.078237	-7.916673	1.628121
C	-0.821174	-7.522765	2.606978
H	-0.247334	3.907004	0.358832
H	-1.379706	1.558354	-1.300435
H	-0.228256	2.475193	2.291310
H	-1.390933	1.166463	2.485112
H	-1.874535	2.830563	2.802091
H	-3.809326	2.800248	1.105495
H	-3.449728	1.080688	0.959380
H	-3.542011	2.080184	-0.479007
H	-2.630452	3.772210	-1.640861
H	2.776911	0.526060	-0.783369
H	0.913318	-2.672388	-1.437839
H	3.133391	-0.311228	1.376896
H	3.137193	-2.222642	2.942527
H	2.042032	-4.336086	2.339894
H	-0.912912	-4.199563	1.938939
H	1.339087	-7.279083	0.002266
H	-1.877936	-5.869375	3.472763
H	0.355391	-8.958065	1.532426
H	-1.250367	-8.253878	3.278472

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	1.717418
Cl2	C14	1.718871
O3	C13	1.343907
O3	C15	1.425564
O4	C13	1.200843
O5	C20	1.358089
O5	C23	1.367140
N6	C17	1.148215
C7	C8	1.498670
C7	C10	1.509792
C7	C11	1.511051
C7	C9	1.514686
C8	H29	1.083992
C8	C12	1.467716
C8	C9	1.520275
C9	H30	1.084002
C9	C13	1.476566
C10	H31	1.086346
C10	H33	1.091071
C10	H32	1.091355
C11	H36	1.089287
C11	H35	1.090718
C11	H34	1.091071
C12	C14	1.327738
C12	H37	1.082903
C15	C17	1.464017
C15	H38	1.094041
C15	C16	1.508124
C16	C19	1.388060
C16	C18	1.387939
C18	C20	1.386842
C18	H39	1.083502
C19	C21	1.386080
C19	H40	1.081556
C20	C22	1.391351
C21	H41	1.081622
C21	C22	1.385048
C22	H42	1.081980
C23	C25	1.385875
C23	C24	1.389059
C24	H43	1.082619
C24	C26	1.385744
C25	C27	1.387054
C25	H44	1.081999
C26	C28	1.387807
C26	H45	1.081941
C27	H46	1.081882
C27	C28	1.386458
C28	H47	1.081498

Total SCF energy

	Value	Units
Total Energy	-2050.66175094	Eh
Nuclear Repulsion	2649.24342190	Eh
Electronic Energy	-4699.90517285	Eh
One Electron Energy	-8073.66721104	Eh
Two Electron Energy	3373.76203819	Eh
Potential Energy	-4095.19564931	Eh
Kinetic Energy	2044.53389836	Eh
Virial Ratio	2.00299719
Dispersion correction	-0.022534675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.73747	3.74599	-0.99148
y	-37.83292	37.02352	-0.80940
z	24.01454	-22.10688	1.90766
μ [Debye]			5.83913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66175094	Eh
Final Single Point Energy	-2050.68428562
Nuclear Repulsion	2649.2434219	Eh
Dispersion correction	-0.022534675	Eh

Report data

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