Flometoquin_CONF394_gas

Title:	Flometoquin_CONF394_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348804
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Flometoquin_CONF394_gas
F	7.214478	-2.467899	1.778938
F	5.218107	-3.270304	1.624282
F	6.343968	-2.865220	-0.151159
O	-2.684324	2.863125	0.126388
O	1.033069	-0.005788	-1.658519
O	-2.525901	4.797352	-0.770430
O	5.657087	-1.154793	1.097036
O	-3.970301	3.326371	-1.670958
N	-3.976548	-1.058337	0.336150
C	-2.271974	0.555608	-0.235462
C	-2.747733	-0.768011	-0.134229
C	-4.388911	1.285698	0.695885
C	-4.760936	-0.092718	0.731117
C	-3.151385	1.570696	0.190632
C	-0.974761	0.788804	-0.734120
C	-0.658885	-1.608732	-1.055876
C	-1.915889	-1.826692	-0.557238
C	-0.204550	-0.266401	-1.128511
C	-6.099293	-0.514440	1.273173
C	-5.324630	2.358546	1.164737
C	0.204360	-2.739001	-1.528807
C	-6.040737	-0.769074	2.778881
C	2.138136	-0.289874	-0.923364
C	3.352609	-0.263017	-1.600361
C	2.103252	-0.584414	0.433949
C	-3.148288	3.639081	-0.864904
C	4.525180	-0.554955	-0.930156
C	3.280863	-0.887426	1.100334
C	4.480349	-0.880872	0.415435
C	-2.885225	5.778711	-1.735234
C	6.093201	-2.421725	1.082430
H	-0.577547	1.792261	-0.807832
H	-2.312914	-2.831263	-0.483593
H	-6.866694	0.227580	1.045471
H	-6.386439	-1.434468	0.764325
H	-5.883261	2.045770	2.044899
H	-4.797118	3.271494	1.434491
H	-6.048367	2.612288	0.387915
H	0.597559	-2.553069	-2.528459
H	1.060910	-2.899683	-0.871832
H	-0.364392	-3.666470	-1.559901
H	-5.750234	0.124210	3.333699
H	-7.010126	-1.093488	3.156866
H	-5.313117	-1.547873	3.004237
H	3.370260	-0.017526	-2.653700
H	1.168771	-0.585700	0.978940
H	5.470589	-0.526495	-1.454323
H	3.258911	-1.117878	2.156875
H	-3.935300	6.058430	-1.649199
H	-2.694938	5.431965	-2.750810
H	-2.261684	6.642526	-1.523595

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C31	1.320802
F2	C31	1.333971
F3	C31	1.334659
O4	C14	1.375735
O4	C26	1.341652
O5	C23	1.357325
O5	C18	1.371324
O6	C30	1.422331
O6	C26	1.318288
O7	C31	1.339972
O7	C29	1.387200
O8	C26	1.192986
N9	C11	1.347417
N9	C13	1.305252
C10	C11	1.410164
C10	C14	1.409015
C10	C15	1.409185
C11	C17	1.411278
C12	C20	1.498798
C12	C14	1.366739
C12	C13	1.428172
C13	C19	1.504285
C15	H32	1.081729
C15	C18	1.364634
C16	C21	1.498787
C16	C17	1.369746
C16	C18	1.418996
C17	H33	1.082689
C19	H34	1.091488
C19	C22	1.528209
C19	H35	1.089876
C20	H37	1.088352
C20	H38	1.091619
C20	H36	1.088385
C21	H39	1.090174
C21	H40	1.091381
C21	H41	1.088414
C22	H42	1.090950
C22	H44	1.089378
C22	H43	1.089877
C23	C25	1.389341
C23	C24	1.390680
C24	H45	1.081712
C24	C27	1.381783
C25	C28	1.386598
C25	H46	1.081791
C27	H47	1.081369
C27	C29	1.385224
C28	C29	1.381266
C28	H48	1.081605
C30	H51	1.086173
C30	H50	1.089879
C30	H49	1.090093

Total SCF energy

	Value	Units
Total Energy	-1581.00187169	Eh
Nuclear Repulsion	3017.22276099	Eh
Electronic Energy	-4598.22463267	Eh
One Electron Energy	-8163.13753518	Eh
Two Electron Energy	3564.91290251	Eh
Potential Energy	-3155.85492719	Eh
Kinetic Energy	1574.85305550	Eh
Virial Ratio	2.00390437
Dispersion correction	-0.024939134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.73235	58.82709	-0.90527
y	17.16802	-15.97586	1.19216
z	-1.29300	1.22091	-0.07209
μ [Debye]			3.80926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00187169	Eh
Final Single Point Energy	-1581.02681082
Nuclear Repulsion	3017.22276099	Eh
Dispersion correction	-0.024939134	Eh

Report data

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