Cyfluthrin_beta_CONF129_gas

Title:	Cyfluthrin_beta_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455345
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_CONF129_gas
Cl	-5.486948	2.688110	1.064189
Cl	-5.280705	5.367735	0.016715
F	4.860091	-2.552137	1.492397
O	0.256945	1.167688	-0.748439
O	-1.121435	0.155591	0.696735
O	3.047577	-4.081893	0.287880
N	1.423015	0.292298	-3.724711
C	-1.120177	2.982754	2.081118
C	-2.351362	2.819750	1.243748
C	-0.986237	2.548101	0.635008
C	-0.899477	2.000903	3.206029
C	-0.607500	4.367405	2.400206
C	-3.133475	3.957913	0.746869
C	-0.657253	1.163455	0.244387
C	-4.455624	3.990898	0.630945
C	0.646804	-0.093355	-1.258226
C	1.767076	-0.729120	-0.466594
C	1.079106	0.146796	-2.638513
C	1.854342	-2.113046	-0.439559
C	2.724629	0.041854	0.174765
C	2.908927	-2.739405	0.208050
C	3.764097	-0.577750	0.851710
C	3.854469	-1.953706	0.857885
C	2.699860	-4.856227	-0.787766
C	1.989926	-6.018067	-0.531642
C	3.077546	-4.524409	-2.082421
C	1.654633	-6.856392	-1.584249
C	2.726450	-5.366782	-3.125459
C	2.014329	-6.532527	-2.883504
H	-2.922723	1.923871	1.458158
H	-0.598330	3.303904	-0.038444
H	-1.357485	2.386595	4.117863
H	-1.326888	1.021620	3.007723
H	0.166130	1.869316	3.401421
H	-1.165326	4.797604	3.233176
H	0.442741	4.322040	2.691289
H	-0.678662	5.059561	1.561967
H	-2.601823	4.847583	0.432938
H	-0.208058	-0.777581	-1.288336
H	1.100627	-2.716479	-0.931460
H	2.673224	1.121579	0.152044
H	4.519496	0.004636	1.361730
H	1.710373	-6.260903	0.484935
H	3.641211	-3.621373	-2.279363
H	1.101980	-7.764702	-1.384588
H	3.018374	-5.108430	-4.134578
H	1.745822	-7.185676	-3.702489

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	1.717145
Cl2	C15	1.718638
F3	C23	1.331165
O4	C16	1.414957
O4	C14	1.349622
O5	C14	1.198279
O6	C24	1.370224
O6	C21	1.351988
N7	C18	1.148595
C8	C9	1.497857
C8	C12	1.510600
C8	C11	1.509359
C8	C10	1.515948
C9	C13	1.467653
C9	H30	1.083985
C9	C10	1.519185
C10	C14	1.475825
C10	H31	1.084088
C11	H33	1.086739
C11	H34	1.091335
C11	H32	1.090858
C12	H37	1.089398
C12	H36	1.090777
C12	H35	1.090908
C13	H38	1.082922
C13	C15	1.327631
C16	C18	1.466202
C16	H39	1.095382
C16	C17	1.511915
C17	C20	1.386597
C17	C19	1.386938
C19	H40	1.083598
C19	C21	1.387037
C20	C22	1.386599
C20	H41	1.081187
C21	C23	1.390560
C22	C23	1.378934
C22	H42	1.081629
C24	C25	1.385452
C24	C26	1.388842
C25	C27	1.386792
C25	H43	1.081919
C26	H44	1.082580
C26	C28	1.385925
C27	H45	1.081812
C27	C29	1.386482
C28	H46	1.081798
C28	C29	1.387307
C29	H47	1.081405

Total SCF energy

	Value	Units
Total Energy	-2149.91278492	Eh
Nuclear Repulsion	2833.94329302	Eh
Electronic Energy	-4983.85607794	Eh
One Electron Energy	-8580.93197229	Eh
Two Electron Energy	3597.07589435	Eh
Potential Energy	-4293.43970454	Eh
Kinetic Energy	2143.52691962	Eh
Virial Ratio	2.00297914
Dispersion correction	-0.023098063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.75138	-18.63783	0.11354
y	-10.29408	10.61639	0.32231
z	4.90483	-3.99620	0.90863
μ [Debye]			2.46748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91278492	Eh
Final Single Point Energy	-2149.93588298
Nuclear Repulsion	2833.94329302	Eh
Dispersion correction	-0.023098063	Eh

Report data

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