Flometoquin_CONF285_gas

Title:	Flometoquin_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348825
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_CONF285_gas
F	5.903042	-1.265588	2.049864
F	6.703667	-1.380450	0.066429
F	7.196809	0.299041	1.322419
O	-1.794178	2.160044	0.047651
O	0.494128	-2.336022	-0.749363
O	-0.698149	3.595395	-1.094536
O	5.205192	0.200658	0.528447
O	-2.420410	2.542642	-2.088462
N	-4.607080	-0.820769	0.587340
C	-2.344937	-0.153866	0.058512
C	-3.336979	-1.133511	0.266917
C	-4.038754	1.516213	0.540874
C	-4.951784	0.431564	0.716692
C	-2.755739	1.186569	0.203185
C	-1.033154	-0.546261	-0.276105
C	-1.716801	-2.885990	-0.192101
C	-2.986728	-2.493900	0.130588
C	-0.739431	-1.876990	-0.391622
C	-6.408047	0.681550	0.997743
C	-4.478306	2.938953	0.711030
C	-1.344868	-4.329732	-0.336322
C	-7.204007	0.846686	-0.296642
C	1.626523	-1.665331	-0.405168
C	1.828246	-1.151245	0.870763
C	2.621640	-1.564192	-1.365980
C	-1.709049	2.750853	-1.153569
C	3.031998	-0.543698	1.180930
C	3.829623	-0.963005	-1.051655
C	4.025103	-0.456952	0.220391
C	-0.421568	4.323561	-2.284339
C	6.229903	-0.534509	0.984092
H	-0.265444	0.199914	-0.432830
H	-3.764592	-3.228694	0.294958
H	-6.791706	-0.176599	1.549538
H	-6.548410	1.558493	1.631934
H	-5.058623	3.065696	1.624495
H	-3.638418	3.626877	0.772804
H	-5.108391	3.260221	-0.120329
H	-0.989796	-4.554946	-1.342699
H	-0.547345	-4.611662	0.352359
H	-2.203265	-4.967738	-0.134159
H	-8.262757	0.996654	-0.085023
H	-6.858917	1.699853	-0.881946
H	-7.106957	-0.042339	-0.918864
H	1.054343	-1.224605	1.623210
H	2.450138	-1.963947	-2.356283
H	3.194065	-0.134417	2.168802
H	4.604133	-0.873774	-1.801049
H	-1.265247	4.948165	-2.578048
H	-0.170413	3.659352	-3.111192
H	0.432673	4.952973	-2.052808

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	1.333111
F2	C31	1.334981
F3	C31	1.320673
O4	C14	1.377114
O4	C26	1.341354
O5	C18	1.363949
O5	C23	1.360373
O6	C30	1.422095
O6	C26	1.318581
O7	C29	1.385626
O7	C31	1.340938
O8	C26	1.193068
N9	C11	1.346713
N9	C13	1.305332
C10	C11	1.409711
C10	C14	1.409416
C10	C15	1.409509
C11	C17	1.411354
C12	C14	1.367050
C12	C20	1.498782
C12	C13	1.428635
C13	C19	1.504056
C15	H32	1.081997
C15	C18	1.367647
C16	C21	1.497840
C16	C17	1.367691
C16	C18	1.418852
C17	H33	1.082595
C19	C22	1.528481
C19	H34	1.089996
C19	H35	1.091297
C20	H37	1.087413
C20	H36	1.089610
C20	H38	1.091503
C21	H41	1.088470
C21	H40	1.090784
C21	H39	1.090684
C22	H43	1.090670
C22	H42	1.090057
C22	H44	1.089470
C23	C25	1.386956
C23	C24	1.390315
C24	H45	1.081889
C24	C27	1.383595
C25	H46	1.081627
C25	C28	1.385442
C27	C29	1.384347
C27	H47	1.081512
C28	H48	1.081397
C28	C29	1.382897
C30	H49	1.090041
C30	H51	1.086045
C30	H50	1.089926

Total SCF energy

	Value	Units
Total Energy	-1581.00132749	Eh
Nuclear Repulsion	3050.68808061	Eh
Electronic Energy	-4631.68940811	Eh
One Electron Energy	-8230.11049215	Eh
Two Electron Energy	3598.42108404	Eh
Potential Energy	-3155.84548702	Eh
Kinetic Energy	1574.84415953	Eh
Virial Ratio	2.00390970
Dispersion correction	-0.024486157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.66130	62.29599	-0.36531
y	8.76122	-8.02214	0.73907
z	-8.80197	8.58343	-0.21854
μ [Debye]			2.16790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00132749	Eh
Final Single Point Energy	-1581.02581365
Nuclear Repulsion	3050.68808061	Eh
Dispersion correction	-0.024486157	Eh

Report data

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