Flometoquin_CONF55_gas

Title:	Flometoquin_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348798
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_CONF55_gas
F	6.042411	-0.905684	-1.589820
F	7.136364	0.671788	-0.609250
F	6.635415	-1.130985	0.455482
O	-1.984189	1.903830	1.038820
O	0.443447	-2.551570	0.373850
O	-0.598954	3.511193	0.785074
O	5.080149	0.382031	-0.052462
O	-1.793339	2.849803	-1.002474
N	-4.749156	-0.888610	-0.229779
C	-2.467901	-0.313958	0.329727
C	-3.454574	-1.230230	-0.087243
C	-4.228536	1.355403	0.451274
C	-5.130718	0.334392	0.025472
C	-2.915223	0.996421	0.584837
C	-1.131145	-0.740441	0.481219
C	-1.777900	-2.983041	-0.230969
C	-3.071406	-2.561002	-0.361719
C	-0.809195	-2.040370	0.204521
C	-6.591987	0.622789	-0.187134
C	-4.677556	2.759416	0.724437
C	-1.372704	-4.394428	-0.525791
C	-6.858488	1.360808	-1.497415
C	1.550927	-1.766652	0.266942
C	1.806408	-1.016149	-0.874409
C	2.468527	-1.795856	1.305572
C	-1.484396	2.771248	0.147796
C	2.996321	-0.316672	-0.980810
C	3.658990	-1.094283	1.199597
C	3.917023	-0.364998	0.053115
C	0.063535	4.499870	0.007015
C	6.200034	-0.245549	-0.444038
H	-0.376386	-0.050104	0.834437
H	-3.843960	-3.246243	-0.686451
H	-7.110978	-0.335167	-0.198376
H	-7.002821	1.192646	0.649980
H	-4.549227	3.389687	-0.157714
H	-5.727695	2.802450	1.003905
H	-4.110863	3.212434	1.537000
H	-0.961267	-4.888742	0.355041
H	-2.228185	-4.974742	-0.866339
H	-0.607111	-4.439096	-1.301267
H	-6.372703	2.336155	-1.526959
H	-6.490728	0.782694	-2.344631
H	-7.927398	1.520153	-1.639825
H	1.088308	-0.989048	-1.683705
H	2.253917	-2.377492	2.191802
H	3.207801	0.265178	-1.867875
H	4.369756	-1.107630	2.014188
H	0.641596	4.051116	-0.800633
H	0.733833	5.013026	0.690203
H	-0.640616	5.214795	-0.418419

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	1.331706
F2	C31	1.321180
F3	C31	1.335174
O4	C14	1.377068
O4	C26	1.340198
O5	C18	1.363492
O5	C23	1.361630
O6	C30	1.421882
O6	C26	1.318199
O7	C29	1.386384
O7	C31	1.342137
O8	C26	1.193624
N9	C13	1.306322
N9	C11	1.346463
C10	C15	1.411295
C10	C14	1.407932
C10	C11	1.409589
C11	C17	1.411775
C12	C14	1.368027
C12	C20	1.499163
C12	C13	1.427481
C13	C19	1.504553
C15	H32	1.082123
C15	C18	1.367490
C16	C21	1.497704
C16	C17	1.366883
C16	C18	1.420095
C17	H33	1.082518
C19	H34	1.089568
C19	C22	1.527263
C19	H35	1.092832
C20	H38	1.089323
C20	H37	1.087541
C20	H36	1.091742
C21	H40	1.088386
C21	H41	1.090638
C21	H39	1.090638
C22	H44	1.090064
C22	H42	1.090028
C22	H43	1.089605
C23	C24	1.389679
C23	C25	1.386216
C24	H45	1.082295
C24	C27	1.384371
C25	C28	1.385871
C25	H46	1.081555
C27	H47	1.081738
C27	C29	1.385290
C28	H48	1.081168
C28	C29	1.383061
C30	H50	1.085990
C30	H49	1.089876
C30	H51	1.089927

Total SCF energy

	Value	Units
Total Energy	-1581.00163799	Eh
Nuclear Repulsion	3061.93354850	Eh
Electronic Energy	-4642.93518649	Eh
One Electron Energy	-8252.54775821	Eh
Two Electron Energy	3609.61257172	Eh
Potential Energy	-3155.83317067	Eh
Kinetic Energy	1574.83153268	Eh
Virial Ratio	2.00391795
Dispersion correction	-0.024730609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.28347	60.97124	-0.31222
y	8.54118	-7.87145	0.66973
z	-1.76316	2.08776	0.32459
μ [Debye]			2.05145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00163799	Eh
Final Single Point Energy	-1581.0263686
Nuclear Repulsion	3061.9335485	Eh
Dispersion correction	-0.024730609	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License