Cypermethrin_zeta_CONF22_gas

Title:	Cypermethrin_zeta_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421238
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_CONF22_gas
Cl	-1.928770	0.284644	-2.484828
Cl	-4.533959	0.556013	-1.274212
O	1.710867	1.513380	0.439125
O	1.218024	1.380367	2.622412
O	0.817416	-3.603799	0.253584
N	4.848785	2.297346	-0.281140
C	-0.557602	3.586362	0.300604
C	-0.980364	2.242164	-0.215463
C	-0.363807	2.362225	1.168893
C	0.608802	4.270191	-0.371829
C	-1.600168	4.567825	0.784828
C	-2.384151	1.831436	-0.325971
C	0.922183	1.717814	1.510717
C	-2.874147	1.007699	-1.244322
C	2.921318	0.783452	0.620970
C	2.800560	-0.543840	-0.089361
C	4.002546	1.626339	0.109374
C	1.888130	-1.455030	0.433825
C	3.521681	-0.851050	-1.231535
C	1.681001	-2.665194	-0.209594
C	3.326561	-2.079804	-1.848988
C	2.406347	-2.983556	-1.353477
C	-0.313273	-3.221097	0.925583
C	-1.192741	-2.285707	0.394350
C	-0.586934	-3.845788	2.131531
C	-2.354491	-1.980406	1.085923
C	-1.756720	-3.536245	2.809658
C	-2.641104	-2.601857	2.293472
H	-0.323617	1.823192	-0.967868
H	-1.050875	2.292550	2.004625
H	1.153162	4.894420	0.338537
H	0.238418	4.921334	-1.164949
H	1.316378	3.579504	-0.821496
H	-1.139949	5.313508	1.434046
H	-2.403163	4.101096	1.354290
H	-2.051285	5.093139	-0.058248
H	-3.088752	2.208642	0.404770
H	3.101220	0.621271	1.688287
H	1.344753	-1.224353	1.342702
H	4.233803	-0.148963	-1.644244
H	3.890569	-2.327120	-2.738167
H	2.242608	-3.935671	-1.840524
H	-0.982755	-1.808351	-0.554458
H	0.109063	-4.573778	2.526855
H	-3.046815	-1.262380	0.666832
H	-1.972392	-4.027326	3.749274
H	-3.552354	-2.363463	2.824973

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	1.719128
Cl2	C14	1.720433
O3	C15	1.425151
O3	C13	1.346152
O4	C13	1.198857
O5	C23	1.369854
O5	C20	1.356942
N6	C17	1.148422
C7	C8	1.500640
C7	C9	1.513273
C7	C11	1.511518
C7	C10	1.510062
C8	H29	1.083036
C8	C12	1.466809
C8	C9	1.520197
C9	H30	1.084143
C9	C13	1.478472
C10	H31	1.091151
C10	H33	1.086238
C10	H32	1.090968
C11	H34	1.090563
C11	H35	1.089460
C11	H36	1.090981
C12	C14	1.327406
C12	H37	1.082926
C15	H38	1.094456
C15	C17	1.463299
C15	C16	1.510251
C16	C18	1.391589
C16	C19	1.385263
C18	C20	1.386141
C18	H39	1.083756
C19	H40	1.081838
C19	C21	1.388941
C20	C22	1.391384
C21	H41	1.081624
C21	C22	1.381699
C22	H42	1.081919
C23	C24	1.389470
C23	C25	1.385438
C24	C26	1.386054
C24	H43	1.082682
C25	C27	1.387109
C25	H44	1.081972
C26	C28	1.387992
C26	H45	1.081902
C27	H46	1.081921
C27	C28	1.386241
C28	H47	1.081527

Total SCF energy

	Value	Units
Total Energy	-2050.65903913	Eh
Nuclear Repulsion	2916.24593447	Eh
Electronic Energy	-4966.90497360	Eh
One Electron Energy	-8607.35558337	Eh
Two Electron Energy	3640.45060977	Eh
Potential Energy	-4095.18609777	Eh
Kinetic Energy	2044.52705865	Eh
Virial Ratio	2.00299922
Dispersion correction	-0.027873720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.82791	-8.99292	-1.16501
y	10.68133	-10.59567	0.08565
z	12.50119	-12.43925	0.06194
μ [Debye]			2.97339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65903913	Eh
Final Single Point Energy	-2050.68691285
Nuclear Repulsion	2916.24593447	Eh
Dispersion correction	-0.027873720	Eh

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