Flometoquin_CONF352_gas

Title:	Flometoquin_CONF352_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348815
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_CONF352_gas
F	5.053573	-1.710313	2.434181
F	6.252409	-2.280845	0.752611
F	6.953923	-0.752607	2.099246
O	-2.880648	2.243534	-1.464003
O	0.653762	-1.324822	-1.925318
O	-1.788098	4.061126	-1.738907
O	5.335311	-0.255082	0.773159
O	-2.023838	3.271474	0.354292
N	-4.143206	-1.020594	0.733221
C	-2.510289	0.020961	-0.711012
C	-2.984238	-1.069408	0.047321
C	-4.489710	1.239979	-0.016678
C	-4.863111	0.069028	0.713561
C	-3.312642	1.177837	-0.707709
C	-1.278931	-0.086670	-1.387465
C	-1.005791	-2.355884	-0.536106
C	-2.212283	-2.249835	0.103262
C	-0.554678	-1.237746	-1.281445
C	-6.106010	0.047716	1.560308
C	-5.318678	2.488606	-0.013284
C	-0.179500	-3.603550	-0.466537
C	-5.905711	0.773310	2.889975
C	1.775604	-1.044882	-1.210516
C	1.753656	-0.514038	0.073843
C	2.990461	-1.306923	-1.835316
C	-2.205510	3.210432	-0.823754
C	2.946644	-0.266289	0.734661
C	4.177787	-1.054237	-1.173418
C	4.148675	-0.541579	0.113456
C	-1.024693	5.164722	-1.266395
C	5.881931	-1.239653	1.500703
H	-0.895264	0.730126	-1.984455
H	-2.603706	-3.075329	0.684098
H	-6.954299	0.480760	1.025292
H	-6.352070	-0.996498	1.749802
H	-6.373637	2.275353	0.143607
H	-5.001246	3.166591	0.781531
H	-5.235790	3.027557	-0.955713
H	-0.709810	-4.385194	0.074018
H	0.057343	-3.983140	-1.460778
H	0.768919	-3.433097	0.046342
H	-6.803235	0.707411	3.504820
H	-5.083226	0.327981	3.449151
H	-5.677492	1.830342	2.751953
H	0.820052	-0.287841	0.570155
H	2.998292	-1.709926	-2.839159
H	2.931506	0.151895	1.731932
H	5.122406	-1.249622	-1.662488
H	-0.109574	4.835448	-0.774582
H	-1.596354	5.780983	-0.572777
H	-0.773154	5.747541	-2.147526

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	1.333821
F2	C31	1.334532
F3	C31	1.320846
O4	C26	1.341873
O4	C14	1.376339
O5	C18	1.372036
O5	C23	1.359352
O6	C30	1.422666
O6	C26	1.317353
O7	C29	1.387586
O7	C31	1.340706
O8	C26	1.193534
N9	C11	1.347608
N9	C13	1.306111
C10	C15	1.409048
C10	C11	1.410178
C10	C14	1.407886
C11	C17	1.411542
C12	C20	1.498756
C12	C14	1.366336
C12	C13	1.429617
C13	C19	1.504072
C15	C18	1.364096
C15	H32	1.082013
C16	C18	1.417486
C16	C21	1.498088
C16	C17	1.369548
C17	H33	1.082600
C19	C22	1.527947
C19	H35	1.089420
C19	H34	1.092412
C20	H37	1.091860
C20	H36	1.087672
C20	H38	1.088812
C21	H41	1.091603
C21	H39	1.088299
C21	H40	1.090274
C22	H44	1.090161
C22	H43	1.089714
C22	H42	1.089920
C23	C24	1.389912
C23	C25	1.391013
C24	C27	1.386103
C24	H45	1.081253
C25	H46	1.081746
C25	C28	1.382643
C27	C29	1.380782
C27	H47	1.081507
C28	C29	1.385536
C28	H48	1.081513
C30	H49	1.089837
C30	H51	1.085975
C30	H50	1.089807

Total SCF energy

	Value	Units
Total Energy	-1581.00148301	Eh
Nuclear Repulsion	3058.68231013	Eh
Electronic Energy	-4639.68379315	Eh
One Electron Energy	-8246.04397650	Eh
Two Electron Energy	3606.36018335	Eh
Potential Energy	-3155.85391292	Eh
Kinetic Energy	1574.85242991	Eh
Virial Ratio	2.00390453
Dispersion correction	-0.025301388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.57269	54.70442	-0.86826
y	13.65121	-12.70804	0.94317
z	-1.33120	0.77025	-0.56095
μ [Debye]			3.55680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00148301	Eh
Final Single Point Energy	-1581.0267844
Nuclear Repulsion	3058.68231013	Eh
Dispersion correction	-0.025301388	Eh

Report data

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