Flometoquin_CONF47_gas

Title:	Flometoquin_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348800
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_CONF47_gas
F	6.621869	-1.421603	0.299395
F	5.927364	-1.160478	-1.711387
F	7.188380	0.335134	-0.804013
O	-1.986005	2.002641	0.859459
O	0.401571	-2.495140	0.580152
O	-0.671627	3.681716	0.732328
O	5.149496	0.194202	-0.130030
O	-1.727573	3.021044	-1.140583
N	-4.675150	-0.778250	-0.597203
C	-2.451054	-0.224135	0.173828
C	-3.408859	-1.138242	-0.312248
C	-4.184205	1.472837	0.090752
C	-5.053665	0.456243	-0.405986
C	-2.893523	1.102314	0.349822
C	-1.146115	-0.669008	0.469040
C	-1.760530	-2.922370	-0.236210
C	-3.026771	-2.482509	-0.508719
C	-0.823442	-1.982223	0.264039
C	-6.499840	0.753313	-0.693931
C	-4.662659	2.879320	0.292774
C	-1.355566	-4.348941	-0.447541
C	-7.366607	0.561068	0.550447
C	1.537246	-1.770893	0.391408
C	1.774239	-1.049907	-0.773199
C	2.501358	-1.828564	1.386761
C	-1.481461	2.920959	0.023022
C	2.988501	-0.408142	-0.944734
C	3.716079	-1.186164	1.213648
C	3.953412	-0.485287	0.045256
C	-0.032765	4.739770	0.028345
C	6.198912	-0.510959	-0.580411
H	-0.414317	0.018823	0.871982
H	-3.776321	-3.164027	-0.890270
H	-6.623128	1.763891	-1.087747
H	-6.831226	0.066608	-1.472688
H	-4.616198	3.445451	-0.639463
H	-5.693038	2.906231	0.641497
H	-4.067030	3.411139	1.032738
H	-2.185497	-4.926888	-0.849719
H	-0.521430	-4.430663	-1.145584
H	-1.037853	-4.820739	0.482838
H	-7.289627	-0.463877	0.911677
H	-7.064160	1.220320	1.365280
H	-8.414913	0.763915	0.331359
H	1.022374	-0.995888	-1.549598
H	2.301233	-2.385138	2.292251
H	3.183350	0.151163	-1.849854
H	4.463630	-1.222518	1.993921
H	0.591100	4.364088	-0.782294
H	0.589502	5.247034	0.759647
H	-0.758479	5.442161	-0.381909

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	1.335000
F2	C31	1.332186
F3	C31	1.320953
O4	C14	1.376193
O4	C26	1.340709
O5	C18	1.365162
O5	C23	1.360116
O6	C30	1.422398
O6	C26	1.318217
O7	C29	1.386740
O7	C31	1.342151
O8	C26	1.193551
N9	C13	1.305301
N9	C11	1.346955
C10	C15	1.409939
C10	C11	1.410408
C10	C14	1.409333
C11	C17	1.411257
C12	C20	1.499308
C12	C14	1.367576
C12	C13	1.426945
C13	C19	1.504189
C15	H32	1.082128
C15	C18	1.367727
C16	C17	1.367883
C16	C21	1.497919
C16	C18	1.418541
C17	H33	1.082531
C19	H34	1.091585
C19	H35	1.089882
C19	C22	1.528633
C20	H36	1.091663
C20	H38	1.088647
C20	H37	1.088124
C21	H39	1.088373
C21	H41	1.090477
C21	H40	1.090745
C22	H42	1.089461
C22	H44	1.089996
C22	H43	1.090890
C23	C24	1.390070
C23	C25	1.386927
C24	H45	1.082134
C24	C27	1.384095
C25	C28	1.384988
C25	H46	1.081544
C27	H47	1.081679
C27	C29	1.384588
C28	H48	1.081194
C28	C29	1.383002
C30	H50	1.085972
C30	H49	1.089716
C30	H51	1.090102

Total SCF energy

	Value	Units
Total Energy	-1581.00182772	Eh
Nuclear Repulsion	3053.81808499	Eh
Electronic Energy	-4634.81991270	Eh
One Electron Energy	-8236.33458270	Eh
Two Electron Energy	3601.51467000	Eh
Potential Energy	-3155.84140763	Eh
Kinetic Energy	1574.83957991	Eh
Virial Ratio	2.00391294
Dispersion correction	-0.024545261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.47335	61.99024	-0.48311
y	8.83998	-8.10399	0.73599
z	3.25705	-2.83046	0.42659
μ [Debye]			2.48662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00182772	Eh
Final Single Point Energy	-1581.02637298
Nuclear Repulsion	3053.81808499	Eh
Dispersion correction	-0.024545261	Eh

Report data

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