Flometoquin_CONF197_gas

Title:	Flometoquin_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348837
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_CONF197_gas
F	5.950019	-2.491512	-1.406690
F	5.275919	-0.851999	-2.611942
F	7.241229	-0.796817	-1.731297
O	-2.866059	1.961581	1.909159
O	0.565440	-1.730345	1.581256
O	-1.957351	3.720476	2.714773
O	5.552873	-0.534863	-0.426255
O	-2.047582	3.503790	0.477060
N	-4.051146	-0.550003	-1.152501
C	-2.476564	0.022034	0.588844
C	-2.922764	-0.807111	-0.460046
C	-4.423791	1.410463	0.188707
C	-4.769603	0.494172	-0.853743
C	-3.272588	1.150570	0.874731
C	-1.286284	-0.301793	1.269900
C	-0.996771	-2.258525	-0.157162
C	-2.161214	-1.942996	-0.805717
C	-0.576978	-1.406432	0.894543
C	-6.015322	0.732331	-1.665911
C	-5.275931	2.607077	0.480851
C	-0.194107	-3.470380	-0.520189
C	-6.219203	-0.250791	-2.805010
C	1.765334	-1.407549	1.029911
C	1.913468	-0.471608	0.013895
C	2.881199	-2.054604	1.549760
C	-2.262688	3.114991	1.584745
C	3.177569	-0.190968	-0.483345
C	4.138776	-1.774453	1.048908
C	4.280215	-0.845861	0.030828
C	-1.298373	4.975416	2.594382
C	5.988471	-1.164168	-1.526484
H	-0.930927	0.305522	2.091757
H	-2.530941	-2.565689	-1.610473
H	-6.883106	0.704739	-0.997426
H	-5.991583	1.754751	-2.057074
H	-6.335515	2.372511	0.392708
H	-5.117542	2.987814	1.487798
H	-5.062750	3.418360	-0.218354
H	0.785113	-3.204571	-0.922437
H	-0.022380	-4.110132	0.345974
H	-0.710477	-4.059963	-1.275347
H	-5.390142	-0.220796	-3.509823
H	-6.297377	-1.273363	-2.441214
H	-7.134428	-0.010135	-3.345691
H	1.056958	0.048826	-0.392790
H	2.756113	-2.778825	2.343550
H	3.293847	0.550574	-1.261768
H	5.008980	-2.273110	1.453927
H	-1.907502	5.697699	2.051196
H	-0.336552	4.876096	2.091511
H	-1.141747	5.324279	3.610826

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	1.333293
F2	C31	1.335440
F3	C31	1.321476
O4	C14	1.375880
O4	C26	1.341512
O5	C18	1.371719
O5	C23	1.359384
O6	C30	1.422540
O6	C26	1.317879
O7	C31	1.340252
O7	C29	1.387553
O8	C26	1.193483
N9	C11	1.348645
N9	C13	1.302205
C10	C15	1.409066
C10	C14	1.410312
C10	C11	1.409520
C11	C17	1.410561
C12	C14	1.365079
C12	C20	1.497790
C12	C13	1.430342
C13	C19	1.506039
C15	C18	1.365370
C15	H32	1.081924
C16	C18	1.417170
C16	C21	1.498216
C16	C17	1.369712
C17	H33	1.082625
C19	C22	1.518434
C19	H34	1.095757
C19	H35	1.094950
C20	H37	1.088113
C20	H38	1.092023
C20	H36	1.088811
C21	H40	1.090418
C21	H41	1.088352
C21	H39	1.091481
C22	H44	1.089903
C22	H43	1.088169
C22	H42	1.088579
C23	C25	1.390711
C23	C24	1.389323
C24	H45	1.081598
C24	C27	1.387068
C25	C28	1.382330
C25	H46	1.081779
C27	H47	1.081364
C27	C29	1.381697
C28	H48	1.081644
C28	C29	1.385199
C30	H49	1.089854
C30	H50	1.089882
C30	H51	1.086000

Total SCF energy

	Value	Units
Total Energy	-1581.00279589	Eh
Nuclear Repulsion	3040.11557577	Eh
Electronic Energy	-4621.11837166	Eh
One Electron Energy	-8209.01897425	Eh
Two Electron Energy	3587.90060260	Eh
Potential Energy	-3155.84590998	Eh
Kinetic Energy	1574.84311410	Eh
Virial Ratio	2.00391130
Dispersion correction	-0.024807943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.32921	56.38018	-0.94903
y	11.53597	-10.74806	0.78791
z	3.12493	-2.32130	0.80363
μ [Debye]			3.74195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00279589	Eh
Final Single Point Energy	-1581.02760383
Nuclear Repulsion	3040.11557577	Eh
Dispersion correction	-0.024807943	Eh

Report data

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