Flometoquin_CONF16_gas

Title:	Flometoquin_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348845
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_CONF16_gas
F	6.398131	-0.633320	0.618419
F	5.819323	0.088331	-1.314530
F	6.623454	1.456443	0.144035
O	-1.851652	1.784728	1.040394
O	0.348861	-2.710782	0.033923
O	-0.060793	2.947796	0.976744
O	4.634832	0.714954	0.461021
O	-0.914008	2.209449	-0.970482
N	-4.729834	-0.703306	-0.583600
C	-2.458771	-0.353390	0.162216
C	-3.474897	-1.156842	-0.389998
C	-4.079168	1.444840	0.286225
C	-5.026606	0.525986	-0.261408
C	-2.811683	0.973822	0.478643
C	-1.169160	-0.885140	0.345516
C	-1.895933	-2.994223	-0.631476
C	-3.158454	-2.481475	-0.764052
C	-0.895472	-2.156861	-0.074240
C	-6.457086	0.941636	-0.469319
C	-4.459383	2.861333	0.596118
C	-1.559409	-4.391128	-1.054196
C	-7.297330	0.729629	0.789698
C	1.426021	-1.875308	0.106489
C	1.678504	-0.944590	-0.895356
C	2.272450	-1.978266	1.198112
C	-0.930468	2.310028	0.218649
C	2.772198	-0.105224	-0.790063
C	3.374214	-1.141043	1.300442
C	3.606112	-0.201839	0.312851
C	1.036002	3.550306	0.300891
C	5.846828	0.400188	-0.019270
H	-0.397896	-0.291957	0.816653
H	-3.953262	-3.085194	-1.183454
H	-6.517786	1.984646	-0.786786
H	-6.864520	0.337854	-1.280048
H	-3.707276	3.365538	1.197503
H	-4.589822	3.439398	-0.321139
H	-5.399292	2.913862	1.144213
H	-2.435476	-4.887905	-1.466921
H	-0.777419	-4.403433	-1.814395
H	-1.198068	-4.989969	-0.217291
H	-8.331683	1.030229	0.622581
H	-7.294011	-0.321237	1.077075
H	-6.918981	1.303802	1.636432
H	1.013290	-0.859006	-1.744487
H	2.063875	-2.705304	1.971335
H	2.964372	0.632810	-1.557198
H	4.024991	-1.202002	2.161922
H	1.619695	4.047621	1.069779
H	0.703996	4.281098	-0.436262
H	1.655481	2.801916	-0.194050

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	1.333687
F2	C31	1.332558
F3	C31	1.321170
O4	C26	1.341561
O4	C14	1.376515
O5	C18	1.366343
O5	C23	1.365121
O6	C26	1.318253
O6	C30	1.422236
O7	C29	1.385904
O7	C31	1.341153
O8	C26	1.193491
N9	C13	1.305006
N9	C11	1.348348
C10	C15	1.406931
C10	C11	1.408186
C10	C14	1.409314
C11	C17	1.412340
C12	C13	1.428927
C12	C20	1.499016
C12	C14	1.365797
C13	C19	1.504083
C15	C18	1.366885
C15	H32	1.081057
C16	C21	1.497760
C16	C17	1.369104
C16	C18	1.418665
C17	H33	1.082633
C19	H34	1.091943
C19	C22	1.528424
C19	H35	1.089879
C20	H37	1.092032
C20	H38	1.089310
C20	H36	1.086992
C21	H39	1.088404
C21	H41	1.090682
C21	H40	1.090671
C22	H42	1.090034
C22	H44	1.090771
C22	H43	1.089457
C23	C24	1.390567
C23	C25	1.385165
C24	H45	1.082062
C24	C27	1.382674
C25	C28	1.387551
C25	H46	1.081648
C27	C29	1.386061
C27	H47	1.081721
C28	C29	1.382468
C28	H48	1.081376
C30	H49	1.085914
C30	H51	1.090325
C30	H50	1.089807

Total SCF energy

	Value	Units
Total Energy	-1581.00114889	Eh
Nuclear Repulsion	3125.20067004	Eh
Electronic Energy	-4706.20181893	Eh
One Electron Energy	-8378.96627620	Eh
Two Electron Energy	3672.76445727	Eh
Potential Energy	-3155.84382841	Eh
Kinetic Energy	1574.84267952	Eh
Virial Ratio	2.00391053
Dispersion correction	-0.026342569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.95018	58.71317	-0.23701
y	2.15652	-1.73218	0.42433
z	0.60551	-0.22534	0.38018
μ [Debye]			1.56845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00114889	Eh
Final Single Point Energy	-1581.02749146
Nuclear Repulsion	3125.20067004	Eh
Dispersion correction	-0.026342569	Eh

Report data

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