Cypermethrin_zeta_CONF321_gas

Title:	Cypermethrin_zeta_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421207
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_CONF321_gas
Cl	-2.055901	3.155519	-2.493240
Cl	-3.955542	5.194447	-1.737538
O	0.281142	0.509968	-0.510306
O	1.759201	2.183891	-0.691190
O	1.627407	-4.037530	2.188978
N	-0.186648	-1.961842	-2.656359
C	-0.124559	3.600386	1.365460
C	-0.434902	4.068654	-0.016105
C	-0.395693	2.584815	0.266316
C	1.266267	3.802128	1.914942
C	-1.202038	3.701324	2.418757
C	-1.721456	4.720428	-0.345029
C	0.677747	1.784188	-0.352316
C	-2.477103	4.395109	-1.385385
C	1.210910	-0.394496	-1.102170
C	1.970028	-1.152342	-0.040840
C	0.420464	-1.274490	-1.965135
C	1.416672	-2.281956	0.548274
C	3.203496	-0.670983	0.378351
C	2.112841	-2.940196	1.553610
C	3.879642	-1.327771	1.395495
C	3.344973	-2.461212	1.981862
C	0.795293	-4.897395	1.522764
C	-0.395510	-5.251224	2.136143
C	1.151791	-5.442295	0.295866
C	-1.235671	-6.164979	1.516596
C	0.298335	-6.345065	-0.317272
C	-0.896246	-6.709635	0.287783
H	0.417951	4.435853	-0.582282
H	-1.350854	2.077705	0.334294
H	1.317746	4.763304	2.429401
H	2.033132	3.796296	1.145064
H	1.511989	3.026382	2.641930
H	-2.201197	3.538583	2.013999
H	-1.189521	4.687732	2.886547
H	-1.039021	2.962335	3.204184
H	-2.062937	5.533545	0.285081
H	1.915269	0.149628	-1.738165
H	0.454081	-2.655075	0.219105
H	3.627537	0.212789	-0.079085
H	4.841110	-0.959573	1.727296
H	3.874569	-2.984235	2.767187
H	-0.653921	-4.817237	3.092998
H	2.085969	-5.165671	-0.175992
H	-2.164612	-6.443816	1.995948
H	0.572298	-6.767115	-1.274893
H	-1.556921	-7.415495	-0.196599

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	1.715033
Cl2	C14	1.717188
O3	C13	1.343835
O3	C15	1.425772
O4	C13	1.201724
O5	C20	1.357748
O5	C23	1.369534
N6	C17	1.148403
C7	C8	1.491412
C7	C11	1.510160
C7	C9	1.520860
C7	C10	1.508982
C8	C12	1.479264
C8	H29	1.087543
C8	C9	1.510985
C9	H30	1.083565
C9	C13	1.475121
C10	H33	1.091180
C10	H31	1.091411
C10	H32	1.086659
C11	H36	1.090676
C11	H35	1.091781
C11	H34	1.090244
C12	C14	1.326339
C12	H37	1.083885
C15	C17	1.464207
C15	C16	1.508977
C15	H38	1.093930
C16	C19	1.388838
C16	C18	1.388987
C18	H39	1.083583
C18	C20	1.388752
C19	H40	1.081717
C19	C21	1.386768
C20	C22	1.389595
C21	C22	1.383613
C21	H41	1.081703
C22	H42	1.082017
C23	C25	1.388987
C23	C24	1.385439
C24	C26	1.387320
C24	H43	1.081985
C25	H44	1.082525
C25	C27	1.385395
C26	C28	1.386305
C26	H45	1.081878
C27	C28	1.387814
C27	H46	1.081767
C28	H47	1.081368

Total SCF energy

	Value	Units
Total Energy	-2050.66016312	Eh
Nuclear Repulsion	2734.56324913	Eh
Electronic Energy	-4785.22341225	Eh
One Electron Energy	-8244.80677940	Eh
Two Electron Energy	3459.58336715	Eh
Potential Energy	-4095.19862133	Eh
Kinetic Energy	2044.53845821	Eh
Virial Ratio	2.00299417
Dispersion correction	-0.024211339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.61819	-17.15208	0.46611
y	-13.90053	14.45666	0.55612
z	25.30354	-23.84255	1.46099
μ [Debye]			4.14634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66016312	Eh
Final Single Point Energy	-2050.68437446
Nuclear Repulsion	2734.56324913	Eh
Dispersion correction	-0.024211339	Eh

Report data

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