Cypermethrin_beta_CONF300_gas

Title:	Cypermethrin_beta_CONF300_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457093
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_CONF300_gas
Cl	-1.341175	-0.339720	-1.427826
Cl	-3.704993	-1.030306	-2.939968
O	1.733554	-2.426121	-0.228430
O	0.609150	-2.223883	1.696014
O	0.629844	2.634342	1.721041
N	4.915227	-2.003592	-1.030459
C	-1.380127	-4.296974	0.432480
C	-1.834674	-2.907387	0.147915
C	-0.407643	-3.307703	-0.180461
C	-1.235073	-4.735740	1.869260
C	-1.821213	-5.407995	-0.491251
C	-2.756976	-2.559501	-0.954627
C	0.662119	-2.618142	0.562939
C	-2.622165	-1.453448	-1.675946
C	2.689374	-1.473012	0.228085
C	2.194201	-0.079326	-0.074431
C	3.930684	-1.781563	-0.482797
C	1.693795	0.703765	0.952743
C	2.152029	0.373158	-1.389085
C	1.139257	1.946396	0.666868
C	1.599056	1.611130	-1.660946
C	1.084195	2.402759	-0.643706
C	0.462677	3.989620	1.625333
C	-0.812257	4.508268	1.784476
C	1.551190	4.827980	1.422176
C	-0.997371	5.883184	1.746711
C	1.352003	6.198346	1.376907
C	0.079899	6.730763	1.538034
H	-1.912442	-2.263232	1.020601
H	-0.189849	-3.464825	-1.230314
H	-2.176991	-5.160902	2.219156
H	-0.966968	-3.921466	2.536784
H	-0.471220	-5.509687	1.960271
H	-2.795892	-5.794578	-0.187421
H	-1.113038	-6.236899	-0.456197
H	-1.899371	-5.086369	-1.530265
H	-3.594991	-3.210498	-1.173788
H	2.876669	-1.589010	1.299701
H	1.706654	0.351587	1.976201
H	2.546388	-0.233787	-2.194155
H	1.556684	1.968673	-2.680887
H	0.643593	3.362602	-0.878182
H	-1.646942	3.837989	1.943578
H	2.544069	4.412277	1.305740
H	-1.991561	6.290255	1.875484
H	2.198547	6.853771	1.220573
H	-0.068896	7.801534	1.505596

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	1.715485
Cl2	C14	1.717358
O3	C15	1.424926
O3	C13	1.345775
O4	C13	1.200877
O5	C23	1.368899
O5	C20	1.357959
N6	C17	1.148284
C7	C9	1.516601
C7	C10	1.509269
C7	C11	1.510696
C7	C8	1.489477
C8	H29	1.087458
C8	C12	1.478940
C8	C9	1.518058
C9	H30	1.083657
C9	C13	1.473950
C10	H32	1.086513
C10	H33	1.091214
C10	H31	1.091054
C11	H35	1.090790
C11	H36	1.090460
C11	H34	1.091677
C12	H37	1.083558
C12	C14	1.327339
C15	C16	1.509660
C15	H38	1.094027
C15	C17	1.463355
C16	C18	1.385180
C16	C19	1.390984
C18	C20	1.390456
C18	H39	1.082433
C19	H40	1.082607
C19	C21	1.382846
C20	C22	1.388850
C21	H41	1.081625
C21	C22	1.387997
C22	H42	1.081854
C23	C25	1.388878
C23	C24	1.385561
C24	C26	1.387836
C24	H43	1.082260
C25	C27	1.385506
C25	H44	1.082670
C26	C28	1.386523
C26	H45	1.081990
C27	C28	1.388409
C27	H46	1.081970
C28	H47	1.081546

Total SCF energy

	Value	Units
Total Energy	-2050.65863582	Eh
Nuclear Repulsion	2843.14703574	Eh
Electronic Energy	-4893.80567156	Eh
One Electron Energy	-8461.93448429	Eh
Two Electron Energy	3568.12881273	Eh
Potential Energy	-4095.19831393	Eh
Kinetic Energy	2044.53967810	Eh
Virial Ratio	2.00299283
Dispersion correction	-0.026340661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89134	-3.39569	-1.50435
y	-4.82200	5.12928	0.30728
z	14.93016	-14.74741	0.18275
μ [Debye]			3.93025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65863582	Eh
Final Single Point Energy	-2050.68497648
Nuclear Repulsion	2843.14703574	Eh
Dispersion correction	-0.026340661	Eh

Report data

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