Cypermethrin_zeta_CONF299_gas

Title:	Cypermethrin_zeta_CONF299_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421219
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_CONF299_gas
Cl	-1.379416	3.505938	-2.649615
Cl	-3.665659	5.179393	-2.100463
O	0.410906	0.390542	-0.677879
O	1.694646	2.098328	-0.010326
O	1.366590	-3.958863	2.211768
N	0.854489	-1.909001	-3.025926
C	-0.860284	2.891044	1.628219
C	-0.786101	3.696225	0.375154
C	-0.678698	2.191579	0.290125
C	0.275097	2.974535	2.617982
C	-2.207480	2.683737	2.278884
C	-1.970400	4.380355	-0.188677
C	0.607806	1.600023	-0.122516
C	-2.293148	4.359182	-1.475055
C	1.575528	-0.317282	-1.083543
C	2.169197	-1.106750	0.057003
C	1.152654	-1.201580	-2.171801
C	1.458285	-2.177444	0.586375
C	3.401211	-0.748221	0.580517
C	2.004752	-2.911292	1.628860
C	3.930667	-1.480625	1.633604
C	3.245031	-2.562985	2.154085
C	0.498160	-4.731856	1.489472
C	0.814422	-5.209030	0.223327
C	-0.701782	-5.074163	2.093831
C	-0.091572	-6.021324	-0.440022
C	-1.592692	-5.899481	1.424151
C	-1.296636	-6.369264	0.153678
H	0.155932	4.215993	0.216832
H	-1.551901	1.662988	-0.073737
H	0.375904	2.039791	3.171991
H	0.070305	3.765507	3.341511
H	1.231906	3.191111	2.150398
H	-3.016129	2.596694	1.552850
H	-2.445251	3.516149	2.944242
H	-2.204044	1.773513	2.879855
H	-2.600465	4.958562	0.477168
H	2.324762	0.372668	-1.483840
H	0.491727	-2.444428	0.175970
H	3.939018	0.098863	0.176712
H	4.892752	-1.210553	2.047530
H	3.659843	-3.145240	2.966232
H	1.754656	-4.948765	-0.245847
H	-0.927070	-4.699449	3.083616
H	0.151057	-6.384612	-1.429756
H	-2.527619	-6.167688	1.898250
H	-1.997998	-7.003745	-0.370641

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	1.715378
Cl2	C14	1.716877
O3	C13	1.345378
O3	C15	1.421943
O4	C13	1.200881
O5	C23	1.368722
O5	C20	1.358101
N6	C17	1.148423
C7	C10	1.508540
C7	C8	1.491305
C7	C11	1.510390
C7	C9	1.520763
C8	C12	1.479359
C8	H29	1.087497
C8	C9	1.510869
C9	H30	1.083645
C9	C13	1.474891
C10	H33	1.086749
C10	H31	1.091254
C10	H32	1.091362
C11	H34	1.090236
C11	H35	1.091854
C11	H36	1.090727
C12	C14	1.326417
C12	H37	1.083815
C15	C17	1.464620
C15	H38	1.094358
C15	C16	1.508823
C16	C19	1.385810
C16	C18	1.389970
C18	H39	1.083488
C18	C20	1.387059
C19	H40	1.081594
C19	C21	1.387707
C20	C22	1.391212
C21	H41	1.081610
C21	C22	1.382932
C22	H42	1.081976
C23	C24	1.389547
C23	C25	1.386465
C24	H43	1.082544
C24	C26	1.385885
C25	C27	1.386846
C25	H44	1.082053
C26	C28	1.387704
C26	H45	1.081860
C27	H46	1.082032
C27	C28	1.386523
C28	H47	1.081381

Total SCF energy

	Value	Units
Total Energy	-2050.66000914	Eh
Nuclear Repulsion	2751.50743542	Eh
Electronic Energy	-4802.16744456	Eh
One Electron Energy	-8278.62762130	Eh
Two Electron Energy	3476.46017674	Eh
Potential Energy	-4095.19685092	Eh
Kinetic Energy	2044.53684178	Eh
Virial Ratio	2.00299489
Dispersion correction	-0.024320530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.69974	-8.80271	-0.10297
y	-18.91509	19.30681	0.39172
z	28.32862	-26.73167	1.59695
μ [Debye]			4.18763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66000914	Eh
Final Single Point Energy	-2050.68432967
Nuclear Repulsion	2751.50743542	Eh
Dispersion correction	-0.024320530	Eh

Report data

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