Cyfluthrin_beta_CONF2_gas

Title:	Cyfluthrin_beta_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455380
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_CONF2_gas
Cl	-2.091248	-0.582334	1.992058
Cl	-4.580281	-1.168204	0.657853
F	4.240651	-3.073689	-0.445056
O	0.897330	2.223127	0.115080
O	1.096257	1.993577	-2.100588
O	1.665943	-2.740553	0.220697
N	2.859890	3.043654	2.637786
C	-1.954339	3.212796	-0.597648
C	-1.935652	1.868489	0.062676
C	-1.079255	2.113571	-1.168594
C	-1.350082	4.378898	0.148047
C	-3.128851	3.619591	-1.456413
C	-3.060956	0.926062	-0.011126
C	0.398445	2.106258	-1.133772
C	-3.214430	-0.131761	0.775714
C	2.302380	2.138527	0.250391
C	2.822235	0.726582	0.084285
C	2.597232	2.645150	1.593314
C	1.987381	-0.358844	0.292027
C	4.146290	0.525485	-0.276397
C	2.454401	-1.648342	0.082231
C	4.636297	-0.760861	-0.428899
C	3.787076	-1.836115	-0.262197
C	0.410188	-2.720097	-0.327933
C	0.121367	-2.044621	-1.507715
C	-0.574103	-3.438105	0.333156
C	-1.170225	-2.083853	-2.009835
C	-1.858599	-3.472800	-0.185673
C	-2.165750	-2.791310	-1.353777
H	-1.383485	1.834398	0.994103
H	-1.441227	1.688811	-2.097808
H	-0.574847	4.086623	0.851653
H	-0.922852	5.104637	-0.546375
H	-2.128227	4.889167	0.717586
H	-2.838479	4.425648	-2.131418
H	-3.509982	2.808384	-2.075852
H	-3.950829	3.984114	-0.838001
H	-3.832823	1.093574	-0.751763
H	2.800896	2.791408	-0.475029
H	0.955704	-0.222239	0.592979
H	4.803115	1.369157	-0.446181
H	5.666788	-0.934654	-0.707504
H	0.886426	-1.489778	-2.035372
H	-0.331126	-3.957535	1.250684
H	-1.392935	-1.556825	-2.928406
H	-2.627631	-4.024625	0.337955
H	-3.172619	-2.809946	-1.746940

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	1.715822
Cl2	C15	1.718620
F3	C23	1.330698
O4	C16	1.414083
O4	C14	1.349880
O5	C14	1.197653
O6	C24	1.370523
O6	C21	1.354165
N7	C18	1.148354
C8	C9	1.497845
C8	C11	1.510292
C8	C12	1.510774
C8	C10	1.516591
C9	H30	1.083331
C9	C10	1.519706
C9	C13	1.469668
C10	H31	1.083920
C10	C14	1.478128
C11	H32	1.086957
C11	H33	1.091533
C11	H34	1.090990
C12	H35	1.090722
C12	H37	1.091310
C12	H36	1.089506
C13	C15	1.327276
C13	H38	1.082766
C16	C17	1.513747
C16	C18	1.465280
C16	H39	1.095904
C17	C19	1.385023
C17	C20	1.386958
C19	H40	1.083324
C19	C21	1.387417
C20	H41	1.082602
C20	C22	1.384937
C21	C23	1.389213
C22	H42	1.081544
C22	C23	1.380267
C24	C26	1.386147
C24	C25	1.389810
C25	H43	1.082399
C25	C27	1.386317
C26	H44	1.081990
C26	C28	1.385755
C27	C29	1.386354
C27	H45	1.082188
C28	H46	1.081715
C28	C29	1.386808
C29	H47	1.081069

Total SCF energy

	Value	Units
Total Energy	-2149.90836435	Eh
Nuclear Repulsion	3169.31584380	Eh
Electronic Energy	-5319.22420814	Eh
One Electron Energy	-9251.71086211	Eh
Two Electron Energy	3932.48665397	Eh
Potential Energy	-4293.43896233	Eh
Kinetic Energy	2143.53059799	Eh
Virial Ratio	2.00297536
Dispersion correction	-0.031234871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.47089	5.39699	-1.07391
y	23.11357	-22.36164	0.75193
z	-14.34987	13.22818	-1.12168
μ [Debye]			4.38550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90836435	Eh
Final Single Point Energy	-2149.93959922
Nuclear Repulsion	3169.3158438	Eh
Dispersion correction	-0.031234871	Eh

Report data

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