Cypermethrin_CONF175_gas

Title:	Cypermethrin_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456636
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_CONF175_gas
Cl	-0.715401	-3.855185	2.176505
Cl	-3.454422	-4.540043	2.778857
O	1.132736	-0.370827	0.556168
O	0.906834	-1.787045	-1.171805
O	1.288800	4.380325	-1.086320
N	3.845638	-1.351172	2.205284
C	-2.121607	-0.979359	-0.764001
C	-1.861449	-2.366768	-0.281167
C	-0.976586	-1.246750	0.202441
C	-1.844518	-0.648154	-2.209138
C	-3.276753	-0.201978	-0.179791
C	-2.772565	-3.050929	0.662438
C	0.428497	-1.203023	-0.240253
C	-2.366047	-3.722442	1.731647
C	2.508791	-0.186931	0.283129
C	2.826062	1.288769	0.151015
C	3.258364	-0.829810	1.367295
C	1.867070	2.137588	-0.391513
C	4.078477	1.773846	0.492647
C	2.171948	3.477624	-0.586084
C	4.367691	3.116518	0.291138
C	3.426000	3.972575	-0.244837
C	0.100588	3.951413	-1.613167
C	0.059834	3.408448	-2.889703
C	-1.059775	4.114085	-0.873658
C	-1.160817	3.033982	-3.429433
C	-2.276814	3.738585	-1.424898
C	-2.330987	3.196967	-2.700480
H	-1.385902	-3.024090	-1.005383
H	-1.139183	-0.892497	1.213539
H	-2.743692	-0.823948	-2.802620
H	-1.045426	-1.248564	-2.637225
H	-1.578273	0.404308	-2.321595
H	-4.197876	-0.409620	-0.728068
H	-3.083707	0.869659	-0.251658
H	-3.453274	-0.439075	0.869663
H	-3.836010	-3.037331	0.453985
H	2.776824	-0.698040	-0.648362
H	0.885284	1.763740	-0.647422
H	4.827962	1.122274	0.922168
H	5.342355	3.499398	0.561589
H	3.646439	5.020613	-0.397611
H	0.974443	3.292289	-3.456718
H	-1.007359	4.541993	0.118778
H	-1.197068	2.617022	-4.427113
H	-3.185592	3.875003	-0.853764
H	-3.281188	2.907678	-3.128693

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	1.714687
Cl2	C14	1.717463
O3	C15	1.414884
O3	C13	1.350107
O4	C13	1.199032
O5	C20	1.358328
O5	C23	1.368715
N6	C17	1.148449
C7	C8	1.491883
C7	C10	1.508276
C7	C11	1.509962
C7	C9	1.522032
C8	C12	1.479391
C8	H29	1.087523
C8	C9	1.507083
C9	C13	1.473821
C9	H30	1.083629
C10	H32	1.087336
C10	H31	1.091622
C10	H33	1.091425
C11	H36	1.090288
C11	H34	1.091875
C11	H35	1.091255
C12	C14	1.326422
C12	H37	1.083768
C15	C17	1.466482
C15	C16	1.515192
C15	H38	1.095787
C16	C19	1.385841
C16	C18	1.390862
C18	H39	1.081275
C18	C20	1.387986
C19	C21	1.388171
C19	H40	1.082018
C20	C22	1.390709
C21	H41	1.081532
C21	C22	1.380900
C22	H42	1.081812
C23	C24	1.387810
C23	C25	1.385561
C24	H43	1.082362
C24	C26	1.386190
C25	H44	1.082027
C25	C27	1.387822
C26	H45	1.081913
C26	C28	1.388249
C27	H46	1.081980
C27	C28	1.386865
C28	H47	1.081636

Total SCF energy

	Value	Units
Total Energy	-2050.65885364	Eh
Nuclear Repulsion	2830.61636707	Eh
Electronic Energy	-4881.27522071	Eh
One Electron Energy	-8436.33792537	Eh
Two Electron Energy	3555.06270466	Eh
Potential Energy	-4095.19473159	Eh
Kinetic Energy	2044.53587795	Eh
Virial Ratio	2.00299480
Dispersion correction	-0.027037577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61264	4.11271	-1.49993
y	28.99961	-27.68634	1.31327
z	-24.94227	23.62104	-1.32122
μ [Debye]			6.07915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65885364	Eh
Final Single Point Energy	-2050.68589122
Nuclear Repulsion	2830.61636707	Eh
Dispersion correction	-0.027037577	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License