Cypermethrin_CONF115_gas

Title:	Cypermethrin_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456604
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_CONF115_gas
Cl	-1.991978	-0.100154	-1.154920
Cl	-4.622453	-0.728103	-0.151704
O	1.594329	-1.423181	-0.129031
O	1.489705	-2.543763	-2.063975
O	0.585133	3.309396	1.091704
N	4.844750	-2.273313	-0.016685
C	-0.387816	-3.656676	0.795458
C	-0.962773	-2.280252	0.725803
C	-0.249693	-2.842007	-0.479950
C	0.805562	-3.903085	1.686835
C	-1.317287	-4.842555	0.699754
C	-2.417560	-2.019045	0.659399
C	1.021017	-2.288450	-0.992137
C	-2.942192	-1.078737	-0.115050
C	2.774922	-0.762438	-0.541435
C	2.840653	0.578942	0.159391
C	3.933568	-1.612832	-0.245740
C	1.665401	1.310258	0.293936
C	4.044478	1.103113	0.606668
C	1.704128	2.567840	0.879876
C	4.066591	2.360872	1.192803
C	2.906120	3.099285	1.331001
C	-0.454788	3.266470	0.204687
C	-0.255281	3.368815	-1.166354
C	-1.736637	3.183588	0.726599
C	-1.354007	3.388762	-2.011600
C	-2.826451	3.213680	-0.129787
C	-2.641264	3.314271	-1.499829
H	-0.409051	-1.523815	1.275276
H	-0.876707	-3.184848	-1.295239
H	0.467835	-4.205887	2.679279
H	1.435486	-3.025593	1.812009
H	1.426627	-4.707815	1.290812
H	-1.711466	-5.102770	1.684042
H	-0.785566	-5.714251	0.316342
H	-2.165285	-4.658424	0.039468
H	-3.087521	-2.583562	1.297032
H	2.758438	-0.609595	-1.626355
H	0.720278	0.903117	-0.041991
H	4.963801	0.540478	0.513389
H	5.004022	2.768898	1.545836
H	2.918913	4.079123	1.789356
H	0.745710	3.444006	-1.571881
H	-1.872442	3.104080	1.797105
H	-1.198610	3.472036	-3.079166
H	-3.825684	3.147505	0.279322
H	-3.493254	3.329501	-2.165434

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	1.715185
Cl2	C14	1.716847
O3	C13	1.349937
O3	C15	1.414376
O4	C13	1.197368
O5	C20	1.359017
O5	C23	1.367508
N6	C17	1.148457
C7	C9	1.519681
C7	C11	1.509763
C7	C8	1.493309
C7	C10	1.509775
C8	C9	1.509269
C8	H29	1.086612
C8	C12	1.479542
C9	C13	1.477655
C9	H30	1.084151
C10	H33	1.090938
C10	H31	1.091189
C10	H32	1.087412
C11	H34	1.091747
C11	H36	1.090405
C11	H35	1.090681
C12	C14	1.326344
C12	H37	1.083560
C15	H38	1.095757
C15	C17	1.467333
C15	C16	1.514852
C16	C18	1.390735
C16	C19	1.387086
C18	C20	1.387926
C18	H39	1.082529
C19	H40	1.081857
C19	C21	1.387804
C20	C22	1.389508
C21	H41	1.081617
C21	C22	1.382406
C22	H42	1.081820
C23	C25	1.386506
C23	C24	1.389256
C24	C26	1.386376
C24	H43	1.082631
C25	H44	1.082011
C25	C27	1.386361
C26	H45	1.082026
C26	C28	1.387260
C27	H46	1.081765
C27	C28	1.386156
C28	H47	1.081272

Total SCF energy

	Value	Units
Total Energy	-2050.65634883	Eh
Nuclear Repulsion	2938.24704706	Eh
Electronic Energy	-4988.90339588	Eh
One Electron Energy	-8651.72043646	Eh
Two Electron Energy	3662.81704058	Eh
Potential Energy	-4095.19250506	Eh
Kinetic Energy	2044.53615623	Eh
Virial Ratio	2.00299344
Dispersion correction	-0.028796616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.21170	-11.47922	-1.26751
y	-8.18029	8.67010	0.48981
z	8.75503	-8.14785	0.60718
μ [Debye]			3.78308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65634883	Eh
Final Single Point Energy	-2050.68514544
Nuclear Repulsion	2938.24704706	Eh
Dispersion correction	-0.028796616	Eh

Report data

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