Cypermethrin_zeta_CONF150_gas

Title:	Cypermethrin_zeta_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421269
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_CONF150_gas
Cl	-2.091080	0.082701	0.266078
Cl	-4.113313	1.573099	1.686999
O	2.070800	2.002199	-0.556045
O	2.501149	2.464904	1.588313
O	-0.407755	-2.350623	-0.504388
N	3.832918	0.692712	-3.023639
C	-0.076156	4.140885	-0.534455
C	-0.686540	2.844624	-0.104263
C	0.551667	3.380831	0.613278
C	0.562465	4.214782	-1.902038
C	-0.738898	5.442868	-0.144037
C	-1.955735	2.743922	0.628655
C	1.802332	2.595943	0.623676
C	-2.624102	1.613827	0.829047
C	3.070013	0.993263	-0.542592
C	2.513286	-0.293558	0.016949
C	3.487770	0.834020	-1.937357
C	1.343735	-0.809815	-0.522974
C	3.134030	-0.928088	1.080424
C	0.782296	-1.954070	0.018561
C	2.575194	-2.086434	1.599987
C	1.398994	-2.602996	1.083362
C	-0.746065	-3.675632	-0.526239
C	-2.011122	-4.022948	-0.079404
C	0.117832	-4.636991	-1.034479
C	-2.417278	-5.347137	-0.148711
C	-0.297609	-5.957882	-1.087937
C	-1.562879	-6.318985	-0.647162
H	-0.483468	2.012333	-0.767883
H	0.371001	3.811181	1.591314
H	1.407248	4.905236	-1.900859
H	-0.169110	4.591822	-2.618323
H	0.914078	3.256127	-2.270729
H	-1.567408	5.669065	-0.817037
H	-0.022454	6.262312	-0.212776
H	-1.125120	5.442457	0.874983
H	-2.387543	3.644320	1.047171
H	3.940488	1.310713	0.040056
H	0.851279	-0.327637	-1.358579
H	4.034560	-0.514177	1.514378
H	3.049001	-2.583303	2.435719
H	0.960841	-3.493456	1.514671
H	-2.670087	-3.257322	0.309097
H	1.100223	-4.356707	-1.393002
H	-3.406602	-5.618099	0.195121
H	0.372185	-6.708357	-1.486184
H	-1.881864	-7.351100	-0.697088

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	1.716215
Cl2	C14	1.719154
O3	C13	1.347720
O3	C15	1.420056
O4	C13	1.198349
O5	C23	1.367691
O5	C20	1.359026
N6	C17	1.148522
C7	C11	1.512221
C7	C8	1.495970
C7	C9	1.512989
C7	C10	1.511152
C8	C12	1.469070
C8	H29	1.083669
C8	C9	1.528247
C9	H30	1.083695
C9	C13	1.476591
C10	H31	1.091048
C10	H33	1.085626
C10	H32	1.091066
C11	H36	1.089757
C11	H34	1.091111
C11	H35	1.090645
C12	H37	1.082742
C12	C14	1.328151
C15	C16	1.509616
C15	H38	1.094523
C15	C17	1.464667
C16	C19	1.385255
C16	C18	1.387764
C18	H39	1.083164
C18	C20	1.384844
C19	C21	1.387086
C19	H40	1.081939
C20	C22	1.391123
C21	H41	1.081582
C21	C22	1.384624
C22	H42	1.082093
C23	C25	1.388826
C23	C24	1.385878
C24	C26	1.386810
C24	H43	1.082290
C25	C27	1.385714
C25	H44	1.082677
C26	H45	1.081852
C26	C28	1.386701
C27	C28	1.387655
C27	H46	1.081868
C28	H47	1.081437

Total SCF energy

	Value	Units
Total Energy	-2050.65701637	Eh
Nuclear Repulsion	2868.30238182	Eh
Electronic Energy	-4918.95939819	Eh
One Electron Energy	-8511.99278589	Eh
Two Electron Energy	3593.03338770	Eh
Potential Energy	-4095.20440539	Eh
Kinetic Energy	2044.54738901	Eh
Virial Ratio	2.00298825
Dispersion correction	-0.026650230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.40566	-11.99352	-0.58786
y	4.42427	-4.41549	0.00878
z	-6.33410	7.04556	0.71146
μ [Debye]			2.34596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65701637	Eh
Final Single Point Energy	-2050.6836666
Nuclear Repulsion	2868.30238182	Eh
Dispersion correction	-0.026650230	Eh

Report data

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