Cyfluthrin_beta_CONF59_gas

Title:	Cyfluthrin_beta_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455442
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF59_gas
Cl	-2.688517	3.745442	1.683914
Cl	-5.473681	3.652025	0.934700
F	4.616336	-2.295380	-2.345170
O	0.556865	0.793703	1.319764
O	0.746737	2.221213	-0.393631
O	2.265854	-3.113674	-1.508341
N	2.466186	-0.163050	3.847815
C	-1.875345	0.606447	-1.195944
C	-2.185374	2.028443	-0.853745
C	-1.368810	1.210029	0.106113
C	-0.924254	0.320259	-2.331179
C	-2.952693	-0.439071	-1.036272
C	-3.557467	2.447488	-0.492429
C	0.066194	1.500542	0.279864
C	-3.862648	3.183268	0.567749
C	1.963541	0.813076	1.475736
C	2.671085	-0.010975	0.423597
C	2.222497	0.262981	2.809468
C	2.090982	-1.191777	-0.030466
C	3.900368	0.397297	-0.057656
C	2.743981	-1.967054	-0.974424
C	4.567132	-0.381576	-0.993673
C	3.990032	-1.546463	-1.440379
C	1.064511	-3.611467	-1.074793
C	0.956295	-4.211213	0.171607
C	-0.024029	-3.543625	-1.929160
C	-0.264131	-4.737588	0.565666
C	-1.238171	-4.082938	-1.527637
C	-1.363579	-4.673711	-0.279266
H	-1.615784	2.771610	-1.407243
H	-1.865580	0.847785	0.998842
H	-1.483017	0.236993	-3.265430
H	-0.171233	1.093886	-2.465487
H	-0.406510	-0.627357	-2.170410
H	-3.627727	-0.219537	-0.208826
H	-3.553678	-0.515706	-1.944842
H	-2.505652	-1.417245	-0.850969
H	-4.369829	2.158290	-1.149000
H	2.346443	1.839341	1.452412
H	1.127673	-1.504606	0.351013
H	4.346062	1.322030	0.284319
H	5.529483	-0.082397	-1.386270
H	1.817998	-4.267939	0.824472
H	0.086776	-3.087621	-2.904446
H	-0.352800	-5.204252	1.537474
H	-2.087792	-4.040377	-2.196449
H	-2.311658	-5.090970	0.031880

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	C15	1.714773
Cl2	C15	1.717502
F3	C23	1.331082
O4	C16	1.415429
O4	C14	1.349730
O5	C14	1.198374
O6	C24	1.370761
O6	C21	1.352187
N7	C18	1.148500
C8	C11	1.508389
C8	C9	1.495089
C8	C10	1.521920
C8	C12	1.509729
C9	C13	1.479455
C9	H30	1.087699
C9	C10	1.502633
C10	H31	1.083959
C10	C14	1.474389
C11	H33	1.087924
C11	H32	1.091776
C11	H34	1.091733
C12	H37	1.091333
C12	H36	1.092042
C12	H35	1.090199
C13	C15	1.326079
C13	H38	1.083814
C16	C17	1.512176
C16	C18	1.465778
C16	H39	1.095618
C17	C20	1.381820
C17	C19	1.391756
C19	C21	1.385106
C19	H40	1.082290
C20	C22	1.388289
C20	H41	1.081999
C21	C23	1.395225
C22	H42	1.081554
C22	C23	1.374610
C24	C25	1.387414
C24	C26	1.385448
C25	H43	1.082581
C25	C27	1.386287
C26	H44	1.082312
C26	C28	1.387883
C27	C29	1.388084
C27	H45	1.081688
C28	H46	1.082117
C28	C29	1.386784
C29	H47	1.081559

Total SCF energy

	Value	Units
Total Energy	-2149.91060366	Eh
Nuclear Repulsion	3033.08724146	Eh
Electronic Energy	-5182.99784512	Eh
One Electron Energy	-8979.19856962	Eh
Two Electron Energy	3796.20072450	Eh
Potential Energy	-4293.45026995	Eh
Kinetic Energy	2143.53966628	Eh
Virial Ratio	2.00297216
Dispersion correction	-0.028149122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57241	-0.45205	-1.02447
y	-22.22228	21.82864	-0.39364
z	-14.42467	13.23049	-1.19417
μ [Debye]			4.12252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91060366	Eh
Final Single Point Energy	-2149.93875278
Nuclear Repulsion	3033.08724146	Eh
Dispersion correction	-0.028149122	Eh

Report data

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