Cyfluthrin_beta_CONF9_gas

Title:	Cyfluthrin_beta_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455461
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_CONF9_gas
Cl	-2.230108	-0.618766	2.430198
Cl	-4.630422	-0.992204	0.873411
F	3.573595	-2.909148	1.620896
O	1.111626	2.006878	-1.362699
O	1.073201	2.464702	0.822998
O	1.946377	-3.033962	-0.481919
N	3.860448	3.894239	-0.616284
C	-1.846465	3.419584	0.259573
C	-1.878541	2.007114	0.752027
C	-0.975248	2.381614	-0.416429
C	-1.248617	4.469333	1.165158
C	-2.988345	3.951162	-0.575667
C	-3.018278	1.110908	0.523605
C	0.483827	2.303980	-0.207065
C	-3.255496	-0.009403	1.194998
C	2.508314	1.759251	-1.284656
C	2.834447	0.531159	-0.465343
C	3.245344	2.957949	-0.868957
C	2.242378	-0.664808	-0.859291
C	3.678237	0.557746	0.631084
C	2.474350	-1.832568	-0.151331
C	3.938477	-0.612990	1.328054
C	3.336141	-1.788972	0.942171
C	0.734943	-3.071466	-1.123719
C	-0.387352	-2.458734	-0.581152
C	0.653470	-3.780808	-2.310841
C	-1.599403	-2.559880	-1.245363
C	-0.567999	-3.880408	-2.961686
C	-1.694471	-3.266726	-2.436314
H	-1.338522	1.840184	1.677284
H	-1.305070	2.068072	-1.400111
H	-0.475316	4.079131	1.820816
H	-0.814196	5.282056	0.581230
H	-2.035055	4.894918	1.790601
H	-3.826020	4.242992	0.059853
H	-2.666994	4.835466	-1.126991
H	-3.358267	3.235795	-1.309922
H	-3.733619	1.370452	-0.246697
H	2.792509	1.576308	-2.324607
H	1.582819	-0.689779	-1.718572
H	4.129435	1.483187	0.960685
H	4.592861	-0.611216	2.189161
H	-0.322674	-1.917952	0.354732
H	1.538924	-4.255328	-2.712731
H	-2.478555	-2.094630	-0.820243
H	-0.634009	-4.437175	-3.887000
H	-2.644777	-3.344358	-2.946901

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	1.717109
Cl2	C15	1.720389
F3	C23	1.331107
O4	C16	1.420615
O4	C14	1.348292
O5	C14	1.197591
O6	C21	1.353289
O6	C24	1.371454
N7	C18	1.148406
C8	C11	1.509794
C8	C9	1.496199
C8	C10	1.514391
C8	C12	1.511321
C9	H30	1.084245
C9	C10	1.523640
C9	C13	1.467775
C10	H31	1.083846
C10	C14	1.476062
C11	H32	1.086342
C11	H33	1.090968
C11	H34	1.091232
C12	H35	1.091215
C12	H36	1.090513
C12	H37	1.089827
C13	C15	1.327455
C13	H38	1.082793
C16	C17	1.511902
C16	H39	1.093496
C16	C18	1.467275
C17	C20	1.383778
C17	C19	1.391430
C19	H40	1.083515
C19	C21	1.385165
C20	C22	1.387125
C20	H41	1.081045
C21	C23	1.392958
C22	H42	1.081539
C22	C23	1.376462
C24	C25	1.389016
C24	C26	1.385302
C25	H43	1.082824
C25	C27	1.385812
C26	H44	1.081995
C26	C28	1.387626
C27	H45	1.081708
C27	C29	1.388176
C28	H46	1.081921
C28	C29	1.386204
C29	H47	1.081576

Total SCF energy

	Value	Units
Total Energy	-2149.91106520	Eh
Nuclear Repulsion	3082.91789976	Eh
Electronic Energy	-5232.82896496	Eh
One Electron Energy	-9079.02771799	Eh
Two Electron Energy	3846.19875303	Eh
Potential Energy	-4293.44226015	Eh
Kinetic Energy	2143.53119495	Eh
Virial Ratio	2.00297634
Dispersion correction	-0.027300435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.76237	3.30028	-1.46209
y	21.33750	-21.32178	0.01571
z	-14.74277	13.58921	-1.15356
μ [Debye]			4.73392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9110652	Eh
Final Single Point Energy	-2149.93836564
Nuclear Repulsion	3082.91789976	Eh
Dispersion correction	-0.027300435	Eh

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