Cypermethrin_theta_CONF226_gas

Title:	Cypermethrin_theta_CONF226_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457561
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_theta_CONF226_gas
Cl	1.611151	-0.204252	2.062659
Cl	4.427389	-0.383889	1.459671
O	-1.610988	-1.274750	-0.106619
O	-1.758894	-2.865219	1.462180
O	-0.901298	3.623086	0.034202
N	-4.562064	-2.253575	-1.329678
C	0.743695	-3.048982	-1.106535
C	1.154295	-1.720791	-0.560162
C	0.278599	-2.621859	0.275689
C	-0.221453	-3.094926	-2.266690
C	1.749511	-4.174975	-1.119687
C	2.537899	-1.436074	-0.121533
C	-1.121422	-2.300733	0.620770
C	2.821240	-0.768066	0.987568
C	-2.931310	-0.842003	0.151034
C	-3.017965	0.642491	-0.140208
C	-3.851405	-1.629298	-0.678456
C	-1.894459	1.431894	0.068363
C	-4.214289	1.220664	-0.540735
C	-1.967113	2.800593	-0.153413
C	-4.278532	2.593562	-0.729862
C	-3.161706	3.389094	-0.547152
C	0.363644	3.138020	-0.164419
C	1.296347	3.315143	0.843701
C	0.719548	2.523846	-1.359579
C	2.598690	2.874786	0.654625
C	2.021520	2.083023	-1.532747
C	2.965340	2.255463	-0.529472
H	0.653856	-0.860494	-0.998088
H	0.764963	-3.147166	1.089754
H	-0.844216	-3.989157	-2.220146
H	0.333487	-3.129157	-3.205259
H	-0.880540	-2.231544	-2.310756
H	2.356289	-4.139731	-2.026598
H	1.241644	-5.139915	-1.099813
H	2.426132	-4.141926	-0.265213
H	3.363845	-1.743543	-0.751870
H	-3.193543	-1.029527	1.198326
H	-0.962694	0.990758	0.396461
H	-5.092992	0.613713	-0.716040
H	-5.209656	3.046095	-1.043129
H	-3.203986	4.457569	-0.711251
H	1.000260	3.792906	1.768274
H	-0.011904	2.395540	-2.147517
H	3.325416	3.006058	1.445053
H	2.301726	1.607509	-2.463672
H	3.979116	1.906687	-0.669598

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	1.714066
Cl2	C14	1.717611
O3	C13	1.349597
O3	C15	1.413119
O4	C13	1.197074
O5	C20	1.359285
O5	C23	1.369240
N6	C17	1.148411
C7	C11	1.509867
C7	C8	1.493723
C7	C10	1.509828
C7	C9	1.519635
C8	C12	1.479128
C8	H29	1.087350
C8	C9	1.509110
C9	C13	1.477248
C9	H30	1.084066
C10	H32	1.090890
C10	H33	1.087091
C10	H31	1.090710
C11	H35	1.090611
C11	H34	1.091746
C11	H36	1.090428
C12	H37	1.083535
C12	C14	1.325376
C15	H38	1.095788
C15	C17	1.467809
C15	C16	1.515273
C16	C19	1.387767
C16	C18	1.388857
C18	H39	1.081867
C18	C20	1.388452
C19	H40	1.082239
C19	C21	1.387352
C20	C22	1.388674
C21	H41	1.081626
C21	C22	1.383313
C22	H42	1.081829
C23	C24	1.384779
C23	C25	1.390066
C24	H43	1.082017
C24	C26	1.387718
C25	C27	1.385440
C25	H44	1.082742
C26	H45	1.081730
C26	C28	1.385669
C27	H46	1.082243
C27	C28	1.388198
C28	H47	1.081213

Total SCF energy

	Value	Units
Total Energy	-2050.65624728	Eh
Nuclear Repulsion	2984.48370973	Eh
Electronic Energy	-5035.13995701	Eh
One Electron Energy	-8744.01573210	Eh
Two Electron Energy	3708.87577509	Eh
Potential Energy	-4095.20355769	Eh
Kinetic Energy	2044.54731041	Eh
Virial Ratio	2.00298792
Dispersion correction	-0.031334615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.81681	7.17998	1.36318
y	-6.89495	7.51178	0.61684
z	-19.19762	18.70170	-0.49592
μ [Debye]			4.00659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65624728	Eh
Final Single Point Energy	-2050.68758189
Nuclear Repulsion	2984.48370973	Eh
Dispersion correction	-0.031334615	Eh

Report data

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