Cypermethrin_beta_CONF41_gas

Title:	Cypermethrin_beta_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457116
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_CONF41_gas
Cl	-1.839562	0.435938	-0.324788
Cl	-4.577400	-0.121680	-1.053215
O	1.581650	-2.090664	-0.747759
O	1.144802	-2.088534	1.446809
O	1.333575	2.964130	-1.017569
N	4.286018	-2.051308	-2.646081
C	-1.305691	-3.849841	0.566886
C	-1.756158	-2.441409	0.749478
C	-0.553678	-2.722651	-0.124494
C	-0.703403	-4.576780	1.743875
C	-2.088690	-4.752312	-0.356530
C	-2.998376	-1.932070	0.127977
C	0.778062	-2.274004	0.319954
C	-3.119228	-0.703672	-0.357979
C	2.892180	-1.628795	-0.476033
C	2.939139	-0.163924	-0.106487
C	3.657075	-1.870753	-1.702219
C	2.090076	0.741943	-0.728259
C	3.849782	0.272365	0.842221
C	2.162533	2.081661	-0.388094
C	3.924364	1.619904	1.161435
C	3.079973	2.531391	0.551859
C	0.273335	3.478649	-0.331250
C	-0.138604	3.011376	0.910271
C	-0.415303	4.511739	-0.957427
C	-1.244216	3.590711	1.519337
C	-1.514989	5.075361	-0.336141
C	-1.936174	4.621095	0.907042
H	-1.506582	-1.995623	1.709282
H	-0.713043	-2.655432	-1.194335
H	0.006744	-5.335689	1.411226
H	-1.493336	-5.087128	2.297500
H	-0.188149	-3.914801	2.434900
H	-2.931280	-5.204850	0.169995
H	-1.456310	-5.562267	-0.722242
H	-2.482103	-4.225283	-1.225956
H	-3.865719	-2.579878	0.082019
H	3.350353	-2.216939	0.326913
H	1.370106	0.422212	-1.471289
H	4.501130	-0.436933	1.336935
H	4.639071	1.960037	1.898313
H	3.125411	3.583521	0.801169
H	0.381823	2.202418	1.405554
H	-0.083919	4.861762	-1.926204
H	-1.564094	3.219864	2.484100
H	-2.047076	5.878574	-0.828536
H	-2.796336	5.064707	1.389174

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	1.713872
Cl2	C14	1.717071
O3	C13	1.348843
O3	C15	1.415856
O4	C13	1.199458
O5	C20	1.364610
O5	C23	1.363771
N6	C17	1.148497
C7	C10	1.508806
C7	C8	1.489947
C7	C9	1.521212
C7	C11	1.510046
C8	H29	1.087307
C8	C9	1.512905
C8	C12	1.479458
C9	H30	1.083732
C9	C13	1.473889
C10	H33	1.086839
C10	H32	1.091306
C10	H31	1.091287
C11	H35	1.090723
C11	H36	1.090154
C11	H34	1.091777
C12	C14	1.326544
C12	H37	1.083536
C15	C16	1.511495
C15	C17	1.465312
C15	H38	1.095700
C16	C19	1.385520
C16	C18	1.388562
C18	H39	1.082903
C18	C20	1.384127
C19	H40	1.082636
C19	C21	1.386839
C20	C22	1.388332
C21	C22	1.383975
C21	H41	1.081428
C22	H42	1.082219
C23	C24	1.389033
C23	C25	1.390538
C24	H43	1.081925
C24	C26	1.388873
C25	C27	1.383104
C25	H44	1.082063
C26	C28	1.383981
C26	H45	1.081951
C27	H46	1.081998
C27	C28	1.388977
C28	H47	1.081259

Total SCF energy

	Value	Units
Total Energy	-2050.65817230	Eh
Nuclear Repulsion	2900.96544300	Eh
Electronic Energy	-4951.62361531	Eh
One Electron Energy	-8577.45587657	Eh
Two Electron Energy	3625.83226127	Eh
Potential Energy	-4095.20945462	Eh
Kinetic Energy	2044.55128231	Eh
Virial Ratio	2.00298691
Dispersion correction	-0.027134262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60376	-6.59301	-0.98925
y	-11.96097	11.57331	-0.38766
z	12.95700	-11.62277	1.33423
μ [Debye]			4.33530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6581723	Eh
Final Single Point Energy	-2050.68530657
Nuclear Repulsion	2900.965443	Eh
Dispersion correction	-0.027134262	Eh

Report data

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