Flometoquin_CONF6_gas

Title:	Flometoquin_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348797
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_CONF6_gas
F	4.804742	1.565209	-0.775824
F	5.594667	0.609582	0.971311
F	6.801252	0.753704	-0.808161
O	-1.730666	2.050829	0.880041
O	0.280556	-2.645472	0.742446
O	0.154712	3.029122	0.627513
O	5.156311	-0.630002	-0.823634
O	-0.718953	1.940423	-1.136721
N	-4.698427	-0.581982	-0.296318
C	-2.412750	-0.190755	0.384130
C	-3.453734	-1.038236	-0.042390
C	-3.976574	1.653516	0.223525
C	-4.959919	0.685437	-0.159029
C	-2.720799	1.184422	0.477089
C	-1.150453	-0.737522	0.677194
C	-1.943774	-2.942986	0.013117
C	-3.185994	-2.412313	-0.214740
C	-0.927634	-2.069569	0.469939
C	-6.368823	1.140641	-0.431516
C	-4.334309	3.104588	0.317791
C	-1.649119	-4.396486	-0.196224
C	-7.316804	0.034746	-0.859519
C	1.442123	-2.066371	0.339223
C	1.545095	-1.248194	-0.780934
C	2.575069	-2.383565	1.078026
C	-0.749575	2.307224	-0.001015
C	2.784423	-0.752837	-1.154548
C	3.810811	-1.890468	0.699691
C	3.907449	-1.075130	-0.414030
C	1.319116	3.363537	-0.121120
C	5.574949	0.554143	-0.360591
H	-0.355291	-0.119784	1.073526
H	-4.000025	-3.040865	-0.552763
H	-6.757495	1.634131	0.466139
H	-6.346241	1.925716	-1.194969
H	-5.176539	3.258994	0.993745
H	-3.509590	3.710772	0.682423
H	-4.631818	3.499887	-0.655280
H	-2.533330	-4.919424	-0.555814
H	-0.853396	-4.543117	-0.927768
H	-1.325514	-4.879602	0.726238
H	-8.312529	0.443170	-1.031541
H	-6.981532	-0.443657	-1.777916
H	-7.393621	-0.741369	-0.100342
H	0.673989	-0.989230	-1.367249
H	2.483270	-3.023890	1.944945
H	2.869929	-0.134112	-2.037745
H	4.695760	-2.148053	1.265408
H	1.883725	2.472276	-0.396516
H	1.923071	3.982845	0.535197
H	1.072042	3.921735	-1.023794

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	1.337121
F2	C31	1.333201
F3	C31	1.320592
O4	C14	1.376007
O4	C26	1.343331
O5	C18	1.365887
O5	C23	1.359112
O6	C30	1.424121
O6	C26	1.316784
O7	C29	1.387649
O7	C31	1.338606
O8	C26	1.193863
N9	C11	1.349781
N9	C13	1.301375
C10	C11	1.408471
C10	C15	1.406497
C10	C14	1.412320
C11	C17	1.410488
C12	C20	1.497488
C12	C13	1.431954
C12	C14	1.364300
C13	C19	1.505480
C15	C18	1.366365
C15	H32	1.082110
C16	C18	1.415657
C16	C17	1.369906
C16	C21	1.497767
C17	H33	1.082582
C19	C22	1.518176
C19	H35	1.095314
C19	H34	1.095620
C20	H37	1.086544
C20	H36	1.090920
C20	H38	1.091623
C21	H39	1.088392
C21	H41	1.090439
C21	H40	1.090794
C22	H42	1.089894
C22	H44	1.088396
C22	H43	1.088453
C23	C25	1.389247
C23	C24	1.390960
C24	C27	1.385965
C24	H45	1.081505
C25	C28	1.383235
C25	H46	1.081662
C27	H47	1.081743
C27	C29	1.383267
C28	H48	1.081444
C28	C29	1.383651
C30	H50	1.085843
C30	H49	1.090400
C30	H51	1.089702

Total SCF energy

	Value	Units
Total Energy	-1581.00265790	Eh
Nuclear Repulsion	3131.69872918	Eh
Electronic Energy	-4712.70138708	Eh
One Electron Energy	-8392.05717038	Eh
Two Electron Energy	3679.35578331	Eh
Potential Energy	-3155.84963384	Eh
Kinetic Energy	1574.84697595	Eh
Virial Ratio	2.00390875
Dispersion correction	-0.026022598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.92510	55.60126	-0.32383
y	-2.67761	3.01531	0.33770
z	-2.53787	2.77825	0.24039
μ [Debye]			1.33704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.0026579	Eh
Final Single Point Energy	-1581.02868049
Nuclear Repulsion	3131.69872918	Eh
Dispersion correction	-0.026022598	Eh

Report data

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