Cypermethrin_zeta_CONF33_gas

Title:	Cypermethrin_zeta_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421200
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_CONF33_gas
Cl	-3.710345	3.594445	1.295321
Cl	-3.445348	5.752098	-0.601754
O	1.852982	1.044872	-0.421026
O	0.201201	0.308036	0.899337
O	1.842017	-4.464607	0.676194
N	5.030951	1.692118	0.204153
C	-1.550727	1.008743	-1.605054
C	-1.681902	2.080440	-0.563968
C	-0.303850	1.644430	-1.020095
C	-1.952199	-0.395871	-1.225101
C	-1.837690	1.329411	-3.052616
C	-2.137337	3.439604	-0.883068
C	0.562832	0.924063	-0.065845
C	-2.983901	4.158112	-0.155325
C	2.805860	0.333192	0.366714
C	2.965999	-1.080273	-0.137792
C	4.049501	1.099247	0.266745
C	2.318947	-2.111542	0.528229
C	3.708385	-1.340320	-1.284078
C	2.413424	-3.408521	0.037722
C	3.803629	-2.638286	-1.755552
C	3.153750	-3.674940	-1.104378
C	0.563650	-4.377975	1.150048
C	0.280108	-5.069641	2.318926
C	-0.437630	-3.688013	0.478607
C	-1.014291	-5.074904	2.813255
C	-1.726287	-3.696035	0.989905
C	-2.023151	-4.388036	2.154269
H	-1.957682	1.718033	0.419688
H	0.226051	2.315033	-1.687287
H	-3.007670	-0.545667	-1.458185
H	-1.809523	-0.609989	-0.168799
H	-1.380926	-1.127951	-1.799969
H	-1.358434	0.596809	-3.703426
H	-1.479613	2.312506	-3.355530
H	-2.911051	1.295185	-3.245226
H	-1.750599	3.912844	-1.777075
H	2.502060	0.323747	1.417757
H	1.737167	-1.905862	1.417904
H	4.221766	-0.538674	-1.799471
H	4.386311	-2.847328	-2.642367
H	3.222726	-4.691082	-1.469416
H	1.072008	-5.602745	2.828276
H	-0.221462	-3.151459	-0.436129
H	-1.232173	-5.617004	3.723855
H	-2.505466	-3.159814	0.464005
H	-3.031606	-4.392366	2.544523

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	1.717503
Cl2	C14	1.718436
O3	C13	1.343590
O3	C15	1.426534
O4	C13	1.200767
O5	C20	1.359952
O5	C23	1.366113
N6	C17	1.148328
C7	C9	1.516897
C7	C11	1.510169
C7	C8	1.499867
C7	C10	1.509465
C8	C9	1.515646
C8	C12	1.468527
C8	H29	1.083962
C9	C13	1.476706
C9	H30	1.084273
C10	H32	1.087188
C10	H33	1.092139
C10	H31	1.091231
C11	H34	1.090846
C11	H36	1.091043
C11	H35	1.089244
C12	C14	1.327605
C12	H37	1.082945
C15	C17	1.464062
C15	H38	1.094109
C15	C16	1.509322
C16	C19	1.390228
C16	C18	1.387723
C18	H39	1.082725
C18	C20	1.389848
C19	H40	1.082509
C19	C21	1.384224
C20	C22	1.386886
C21	H41	1.081507
C21	C22	1.386009
C22	H42	1.081922
C23	C24	1.387470
C23	C25	1.389044
C24	H43	1.082009
C24	C26	1.385589
C25	C27	1.386408
C25	H44	1.082294
C26	H45	1.081914
C26	C28	1.387029
C27	C28	1.386628
C27	H46	1.082231
C28	H47	1.081341

Total SCF energy

	Value	Units
Total Energy	-2050.66142005	Eh
Nuclear Repulsion	2761.87937128	Eh
Electronic Energy	-4812.54079134	Eh
One Electron Energy	-8298.75288248	Eh
Two Electron Energy	3486.21209114	Eh
Potential Energy	-4095.19245602	Eh
Kinetic Energy	2044.53103597	Eh
Virial Ratio	2.00299843
Dispersion correction	-0.025100396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.40874	-6.44575	-1.03700
y	-32.37078	31.37834	-0.99244
z	-11.49114	10.54116	-0.94999
μ [Debye]			4.37514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66142005	Eh
Final Single Point Energy	-2050.68652045
Nuclear Repulsion	2761.87937128	Eh
Dispersion correction	-0.025100396	Eh

Report data

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