Cypermethrin_zeta_CONF38_gas

Title:	Cypermethrin_zeta_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421182
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF38_gas
Cl	-1.824197	5.436612	0.738122
Cl	-3.784983	5.325261	-1.375194
O	1.188264	0.193252	-1.405199
O	1.444494	1.476313	0.408827
O	1.693240	-4.389072	0.915861
N	3.204223	-1.037038	-3.720450
C	-1.673150	1.011628	0.598802
C	-1.370931	2.393360	0.098030
C	-0.725861	1.197369	-0.570538
C	-1.151391	0.630335	1.962028
C	-2.998200	0.363698	0.273765
C	-2.352186	3.190471	-0.649298
C	0.731495	1.003081	-0.431210
C	-2.611482	4.476995	-0.448968
C	2.570025	-0.126036	-1.354689
C	2.887641	-1.153379	-0.293200
C	2.906279	-0.636612	-2.686132
C	2.096067	-2.287553	-0.176948
C	3.983228	-0.971036	0.535978
C	2.409426	-3.238990	0.783457
C	4.297341	-1.938652	1.477576
C	3.511558	-3.070609	1.611047
C	0.328891	-4.343630	0.884138
C	-0.389362	-3.358562	1.550736
C	-0.329198	-5.359027	0.206183
C	-1.774904	-3.397485	1.529665
C	-1.715343	-5.388228	0.198308
C	-2.444464	-4.407332	0.853751
H	-0.699807	2.960968	0.732523
H	-1.124668	0.898047	-1.533353
H	-0.977133	-0.445464	2.018659
H	-1.893240	0.885847	2.720188
H	-0.223880	1.133849	2.222383
H	-3.766273	0.690452	0.976506
H	-2.912707	-0.721621	0.347186
H	-3.353132	0.590330	-0.730742
H	-2.919134	2.703101	-1.432749
H	3.168211	0.774596	-1.180004
H	1.246491	-2.436536	-0.832609
H	4.586281	-0.076345	0.452531
H	5.151867	-1.801717	2.126173
H	3.744065	-3.826165	2.349668
H	0.127577	-2.576245	2.092309
H	0.246247	-6.119954	-0.304233
H	-2.334320	-2.636932	2.059553
H	-2.226497	-6.182352	-0.329478
H	-3.525555	-4.433699	0.844615

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	1.717517
Cl2	C14	1.718882
O3	C13	1.346520
O3	C15	1.419070
O4	C13	1.199157
O5	C23	1.365474
O5	C20	1.361302
N6	C17	1.148445
C7	C8	1.500431
C7	C9	1.516315
C7	C11	1.510371
C7	C10	1.508642
C8	H29	1.084051
C8	C12	1.468587
C8	C9	1.514428
C9	H30	1.084276
C9	C13	1.476837
C10	H31	1.091291
C10	H32	1.091070
C10	H33	1.087009
C11	H34	1.091123
C11	H35	1.091154
C11	H36	1.089208
C12	C14	1.327596
C12	H37	1.082938
C15	C17	1.465092
C15	H38	1.095207
C15	C16	1.510984
C16	C19	1.386036
C16	C18	1.387968
C18	H39	1.083451
C18	C20	1.387733
C19	H40	1.082178
C19	C21	1.386201
C20	C22	1.388507
C21	H41	1.081501
C21	C22	1.384412
C22	H42	1.081890
C23	C24	1.389460
C23	C25	1.386988
C24	H43	1.082842
C24	C26	1.386249
C25	H44	1.081976
C25	C27	1.386475
C26	H45	1.082667
C26	C28	1.387430
C27	H46	1.081882
C27	C28	1.386860
C28	H47	1.081451

Total SCF energy

	Value	Units
Total Energy	-2050.66031227	Eh
Nuclear Repulsion	2780.32107062	Eh
Electronic Energy	-4830.98138289	Eh
One Electron Energy	-8335.48334824	Eh
Two Electron Energy	3504.50196535	Eh
Potential Energy	-4095.19407262	Eh
Kinetic Energy	2044.53376035	Eh
Virial Ratio	2.00299655
Dispersion correction	-0.025839125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.06478	-1.89630	-0.83152
y	-33.74511	33.25560	-0.48951
z	12.35408	-11.15292	1.20116
μ [Debye]			3.91620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66031227	Eh
Final Single Point Energy	-2050.68615139
Nuclear Repulsion	2780.32107062	Eh
Dispersion correction	-0.025839125	Eh

Report data

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