Cypermethrin_beta_CONF59_gas

Title:	Cypermethrin_beta_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457128
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_CONF59_gas
Cl	-1.434525	0.174108	-1.974512
Cl	-4.200300	-0.167693	-2.712687
O	1.518463	-1.872179	-0.183777
O	0.495480	-1.387244	1.749976
O	1.748147	3.415875	0.906985
N	4.627508	-2.904006	-0.589021
C	-1.760033	-3.232372	0.653319
C	-2.091022	-1.801984	0.380971
C	-0.748992	-2.342673	-0.051754
C	-1.551029	-3.680901	2.078566
C	-2.382090	-4.294731	-0.222723
C	-3.117864	-1.416099	-0.610393
C	0.451214	-1.819566	0.629713
C	-2.936431	-0.582972	-1.626097
C	2.745980	-1.329984	0.307072
C	2.901799	0.104134	-0.139598
C	3.798459	-2.208754	-0.204114
C	2.287933	1.092446	0.620576
C	3.581248	0.438731	-1.303414
C	2.331556	2.413242	0.195830
C	3.646233	1.766128	-1.697695
C	3.016711	2.755952	-0.961745
C	0.522051	3.201092	1.476491
C	-0.495937	2.547775	0.793995
C	0.307978	3.702053	2.751194
C	-1.730848	2.389949	1.401513
C	-0.936618	3.547099	3.343397
C	-1.958137	2.887379	2.676782
H	-2.044304	-1.148112	1.249449
H	-0.613931	-2.546076	-1.107101
H	-1.161389	-2.895592	2.720345
H	-0.860887	-4.525161	2.121325
H	-2.501830	-4.014322	2.497708
H	-3.361907	-4.584893	0.161094
H	-1.757346	-5.188639	-0.238894
H	-2.513756	-3.965031	-1.253551
H	-4.114982	-1.821465	-0.479996
H	2.771885	-1.382582	1.399547
H	1.767605	0.833248	1.533915
H	4.067603	-0.323886	-1.897462
H	4.182981	2.031666	-2.598339
H	3.053340	3.791004	-1.274629
H	-0.331908	2.166332	-0.204469
H	1.110828	4.210039	3.268920
H	-2.520474	1.880326	0.864248
H	-1.103579	3.939757	4.337646
H	-2.925064	2.765359	3.145604

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	1.717639
Cl2	C14	1.717702
O3	C13	1.342965
O3	C15	1.428883
O4	C13	1.201604
O5	C20	1.360654
O5	C23	1.368861
N6	C17	1.148412
C7	C8	1.493230
C7	C10	1.508705
C7	C11	1.510964
C7	C9	1.520163
C8	H29	1.088111
C8	C12	1.478551
C8	C9	1.510179
C9	H30	1.083223
C9	C13	1.475985
C10	H31	1.086467
C10	H32	1.091283
C10	H33	1.091271
C11	H34	1.091582
C11	H35	1.090705
C11	H36	1.090250
C12	C14	1.326150
C12	H37	1.084237
C15	C16	1.510129
C15	H38	1.094047
C15	C17	1.463304
C16	C18	1.389769
C16	C19	1.388551
C18	C20	1.388097
C18	H39	1.082642
C19	H40	1.082136
C19	C21	1.386241
C20	C22	1.388116
C21	H41	1.081558
C21	C22	1.384800
C22	H42	1.081929
C23	C25	1.386238
C23	C24	1.388857
C24	H43	1.081358
C24	C26	1.385277
C25	H44	1.081970
C25	C27	1.386988
C26	C28	1.387591
C26	H45	1.082533
C27	H46	1.081937
C27	C28	1.386761
C28	H47	1.081495

Total SCF energy

	Value	Units
Total Energy	-2050.65947046	Eh
Nuclear Repulsion	2916.71263707	Eh
Electronic Energy	-4967.37210753	Eh
One Electron Energy	-8608.66592266	Eh
Two Electron Energy	3641.29381513	Eh
Potential Energy	-4095.19346928	Eh
Kinetic Energy	2044.53399882	Eh
Virial Ratio	2.00299602
Dispersion correction	-0.027813319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18943	-1.29520	-1.48463
y	-10.16561	10.23238	0.06677
z	19.48776	-19.14453	0.34323
μ [Debye]			3.87687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65947046	Eh
Final Single Point Energy	-2050.68728378
Nuclear Repulsion	2916.71263707	Eh
Dispersion correction	-0.027813319	Eh

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