Cyhalothrin_gamma_CONF126_gas

Title:	Cyhalothrin_gamma_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456100
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_gamma_CONF126_gas
Cl	-1.305179	2.942821	2.886464
F	-1.461541	-0.585856	1.274881
F	-2.607850	0.215036	2.913596
F	-0.474208	0.062309	3.077840
O	1.453891	1.964077	-0.383725
O	2.577217	3.852430	0.013966
O	0.426307	-2.796587	-1.749889
N	4.340128	1.276274	-2.024668
C	-0.748911	3.678247	-1.571138
C	-1.083425	3.375561	-0.147448
C	0.269130	3.995855	-0.494805
C	-0.534836	2.578567	-2.583044
C	-1.417585	4.892028	-2.176421
C	-1.194506	2.003086	0.380408
C	1.553565	3.299230	-0.270275
C	-1.322176	1.722781	1.670401
C	2.597259	1.180194	-0.076512
C	-1.467344	0.342445	2.233620
C	2.114394	-0.230248	0.142765
C	3.571195	1.252340	-1.171894
C	1.499849	-0.914940	-0.895704
C	2.235061	-0.815085	1.393825
C	0.998958	-2.190595	-0.680055
C	1.744520	-2.096044	1.594449
C	1.125931	-2.790457	0.569418
C	-0.369333	-3.896551	-1.565412
C	0.049799	-5.109481	-2.086670
C	-1.591217	-3.783557	-0.916407
C	-0.771011	-6.221709	-1.965148
C	-2.398971	-4.903196	-0.795662
C	-1.993420	-6.123489	-1.318417
H	-1.746782	4.079520	0.345634
H	0.366098	5.046568	-0.249471
H	-0.129256	1.659378	-2.171664
H	-1.485869	2.335309	-3.059356
H	0.147236	2.913598	-3.365384
H	-1.577333	5.682237	-1.442130
H	-0.810930	5.306268	-2.982667
H	-2.390478	4.625242	-2.591986
H	-1.195239	1.174816	-0.315641
H	3.087854	1.556856	0.826079
H	1.413415	-0.474786	-1.882172
H	2.704097	-0.278309	2.207949
H	1.839471	-2.561646	2.565849
H	0.749578	-3.789242	0.744842
H	1.005222	-5.174879	-2.590331
H	-1.906314	-2.830282	-0.511579
H	-0.448692	-7.169256	-2.375796
H	-3.353448	-4.818706	-0.293498
H	-2.630130	-6.992708	-1.224652

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	C16	1.722671
F2	C18	1.334525
F3	C18	1.333924
F4	C18	1.333230
O5	C15	1.343666
O5	C17	1.419909
O6	C15	1.197784
O7	C26	1.370035
O7	C23	1.356356
N8	C20	1.148501
C9	C12	1.509662
C9	C13	1.512203
C9	C10	1.493456
C9	C11	1.515182
C10	C14	1.474672
C10	H32	1.085694
C10	C11	1.528014
C11	H33	1.083323
C11	C15	1.478335
C12	H35	1.091106
C12	H36	1.090653
C12	H34	1.085651
C13	H37	1.090474
C13	H38	1.090714
C13	H39	1.091050
C14	H40	1.081904
C14	C16	1.326255
C16	C18	1.497871
C17	C19	1.506847
C17	H41	1.094179
C17	C20	1.467521
C19	C21	1.387403
C19	C22	1.386271
C21	H42	1.083663
C21	C23	1.387333
C22	H43	1.082091
C22	C24	1.386267
C23	C25	1.391812
C24	C25	1.384034
C24	H44	1.081397
C25	H45	1.081659
C26	C27	1.385128
C26	C28	1.388155
C27	H46	1.082028
C27	C29	1.387641
C28	H47	1.082546
C28	C30	1.385871
C29	H48	1.081835
C29	C31	1.386431
C30	C31	1.388114
C30	H49	1.081820
C31	H50	1.081542

Total SCF energy

	Value	Units
Total Energy	-1928.15756408	Eh
Nuclear Repulsion	3346.23610857	Eh
Electronic Energy	-5274.39367265	Eh
One Electron Energy	-9299.27950985	Eh
Two Electron Energy	4024.88583720	Eh
Potential Energy	-3849.85299432	Eh
Kinetic Energy	1921.69543023	Eh
Virial Ratio	2.00336273
Dispersion correction	-0.029683058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75865	-1.11455	-1.87319
y	-4.43410	3.82772	-0.60638
z	-28.81879	28.91696	0.09817
μ [Debye]			5.01075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15756408	Eh
Final Single Point Energy	-1928.18724714
Nuclear Repulsion	3346.23610857	Eh
Dispersion correction	-0.029683058	Eh

Report data

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