Cypermethrin_beta_CONF151_gas

Title:	Cypermethrin_beta_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457029
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_beta_CONF151_gas
Cl	-1.796634	-1.027696	-2.314532
Cl	-3.568727	-2.730933	-3.837073
O	1.185844	-1.857332	0.312592
O	-0.491651	-1.182846	1.629220
O	0.510334	3.978690	0.620168
N	4.434059	-1.241781	0.173566
C	-1.718098	-3.993973	0.886258
C	-2.299966	-2.924822	0.027108
C	-0.795903	-3.041245	0.145835
C	-1.890647	-3.896726	2.381818
C	-1.708484	-5.414208	0.372374
C	-2.946601	-3.204122	-1.273589
C	-0.068261	-1.938061	0.798932
C	-2.789021	-2.428040	-2.338278
C	1.930262	-0.715348	0.704505
C	1.483172	0.520395	-0.041223
C	3.328595	-1.028478	0.400818
C	1.211239	1.681178	0.660717
C	1.338237	0.480317	-1.423685
C	0.814820	2.822070	-0.028265
C	0.915139	1.614505	-2.094596
C	0.660159	2.790788	-1.404696
C	1.349659	4.453776	1.587730
C	0.766890	5.137747	2.645024
C	2.730459	4.315711	1.512420
C	1.572444	5.687647	3.629543
C	3.522172	4.861837	2.510983
C	2.951394	5.548350	3.572141
H	-2.713859	-2.075782	0.565923
H	-0.279540	-3.472695	-0.703674
H	-1.938857	-2.870548	2.736691
H	-1.069863	-4.395023	2.900151
H	-2.815940	-4.395416	2.675557
H	-2.654238	-5.911030	0.597797
H	-0.913640	-5.987395	0.851089
H	-1.551470	-5.471583	-0.705113
H	-3.602091	-4.062259	-1.364800
H	1.850099	-0.547384	1.783637
H	1.297617	1.700453	1.740307
H	1.551675	-0.427048	-1.973320
H	0.796528	1.590846	-3.169479
H	0.339574	3.682878	-1.926050
H	-0.309621	5.238592	2.686554
H	3.189964	3.793957	0.682868
H	1.115243	6.222613	4.451422
H	4.596845	4.751915	2.450180
H	3.576135	5.973923	4.345502

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	1.716496
Cl2	C14	1.716413
O3	C15	1.418408
O3	C13	1.347525
O4	C13	1.199578
O5	C23	1.366144
O5	C20	1.360495
N6	C17	1.148561
C7	C9	1.518671
C7	C10	1.508619
C7	C11	1.510376
C7	C8	1.489897
C8	C9	1.513227
C8	H29	1.087427
C8	C12	1.479175
C9	C13	1.474114
C9	H30	1.083718
C10	H33	1.091394
C10	H32	1.091172
C10	H31	1.086876
C11	H34	1.091833
C11	H36	1.090378
C11	H35	1.090637
C12	H37	1.083691
C12	C14	1.326913
C15	H38	1.095063
C15	C17	1.464791
C15	C16	1.510980
C16	C19	1.390616
C16	C18	1.383504
C18	H39	1.083212
C18	C20	1.390496
C19	H40	1.082112
C19	C21	1.384022
C20	C22	1.385446
C21	C22	1.387306
C21	H41	1.081666
C22	H42	1.081855
C23	C25	1.389727
C23	C24	1.387554
C24	C26	1.385852
C24	H43	1.082021
C25	C27	1.386431
C25	H44	1.082372
C26	C28	1.387156
C26	H45	1.081992
C27	C28	1.386775
C27	H46	1.081990
C28	H47	1.081435

Total SCF energy

	Value	Units
Total Energy	-2050.65909160	Eh
Nuclear Repulsion	2793.28670415	Eh
Electronic Energy	-4843.94579575	Eh
One Electron Energy	-8362.03242205	Eh
Two Electron Energy	3518.08662629	Eh
Potential Energy	-4095.20591301	Eh
Kinetic Energy	2044.54682142	Eh
Virial Ratio	2.00298955
Dispersion correction	-0.025491946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.09438	-8.22175	-1.12737
y	-0.96845	0.56350	-0.40495
z	25.65879	-25.27893	0.37986
μ [Debye]			3.19422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6590916	Eh
Final Single Point Energy	-2050.68458354
Nuclear Repulsion	2793.28670415	Eh
Dispersion correction	-0.025491946	Eh

Report data

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