Flometoquin_CONF375_gas

Title:	Flometoquin_CONF375_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348808
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_CONF375_gas
F	6.921443	-0.679197	0.003822
F	6.068881	-0.062295	1.869581
F	7.514921	-1.660283	1.827220
O	-2.423689	2.664105	-0.278749
O	0.807408	-0.996210	-1.515711
O	-2.153994	4.315036	-1.609781
O	5.548443	-2.072822	1.068670
O	-3.788346	2.840827	-2.070635
N	-4.106693	-0.906202	0.942035
C	-2.283000	0.302368	-0.084495
C	-2.893578	-0.889878	0.355383
C	-4.238683	1.486753	0.731914
C	-4.753422	0.213194	1.126404
C	-3.016130	1.487803	0.119372
C	-1.009344	0.247966	-0.687038
C	-0.989394	-2.178625	-0.439235
C	-2.219328	-2.114117	0.159401
C	-0.394918	-0.959281	-0.856977
C	-6.116750	0.089768	1.750113
C	-4.995716	2.759861	0.959830
C	-0.302389	-3.488545	-0.678168
C	-7.240680	0.245768	0.726874
C	1.948836	-1.236628	-0.820430
C	2.054036	-1.103127	0.558173
C	3.053609	-1.628024	-1.569137
C	-2.885062	3.239079	-1.399956
C	3.267526	-1.357393	1.181497
C	4.260366	-1.879939	-0.944844
C	4.361720	-1.743309	0.430220
C	-2.488327	5.080449	-2.761469
C	6.490293	-1.126194	1.185264
H	-0.513072	1.148495	-1.023360
H	-2.719159	-3.015919	0.489474
H	-6.175474	-0.897739	2.206341
H	-6.244751	0.817383	2.555550
H	-4.325376	3.599404	1.139711
H	-5.613675	3.010778	0.095771
H	-5.655520	2.687328	1.821622
H	-0.957899	-4.316502	-0.414654
H	-0.018673	-3.606207	-1.724435
H	0.608237	-3.587624	-0.085198
H	-7.234912	1.227104	0.253100
H	-7.149319	-0.501407	-0.060937
H	-8.213552	0.115431	1.200756
H	1.202437	-0.799770	1.152700
H	2.958595	-1.737767	-2.641032
H	3.350619	-1.265856	2.256121
H	5.112952	-2.203708	-1.525868
H	-3.507335	5.463068	-2.705591
H	-2.380547	4.496964	-3.675557
H	-1.789177	5.911377	-2.776435

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	1.334729
F2	C31	1.333326
F3	C31	1.321825
O4	C26	1.341851
O4	C14	1.375926
O5	C18	1.371453
O5	C23	1.357967
O6	C30	1.422681
O6	C26	1.317638
O7	C29	1.387267
O7	C31	1.340440
O8	C26	1.193456
N9	C13	1.305870
N9	C11	1.347618
C10	C11	1.409875
C10	C14	1.408651
C10	C15	1.410042
C11	C17	1.411305
C12	C14	1.367423
C12	C20	1.498616
C12	C13	1.429171
C13	C19	1.504297
C15	C18	1.365227
C15	H32	1.081828
C16	C21	1.498317
C16	C18	1.419405
C16	C17	1.369403
C17	H33	1.082602
C19	H34	1.089386
C19	H35	1.092949
C19	C22	1.527931
C20	H37	1.091527
C20	H36	1.089287
C20	H38	1.087790
C21	H40	1.090419
C21	H41	1.091178
C21	H39	1.088414
C22	H42	1.089732
C22	H43	1.089616
C22	H44	1.089969
C23	C24	1.389041
C23	C25	1.390783
C24	C27	1.387711
C24	H45	1.081993
C25	C28	1.381834
C25	H46	1.081679
C27	H47	1.081712
C27	C29	1.382248
C28	H48	1.081350
C28	C29	1.385547
C30	H50	1.089784
C30	H49	1.089907
C30	H51	1.086037

Total SCF energy

	Value	Units
Total Energy	-1581.00162365	Eh
Nuclear Repulsion	3009.58790723	Eh
Electronic Energy	-4590.58953088	Eh
One Electron Energy	-8147.88582964	Eh
Two Electron Energy	3557.29629876	Eh
Potential Energy	-3155.82873116	Eh
Kinetic Energy	1574.82710751	Eh
Virial Ratio	2.00392076
Dispersion correction	-0.024987560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.46678	64.53250	-0.93428
y	8.40104	-7.57357	0.82746
z	-6.66346	6.32562	-0.33784
μ [Debye]			3.28640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00162365	Eh
Final Single Point Energy	-1581.02661121
Nuclear Repulsion	3009.58790723	Eh
Dispersion correction	-0.024987560	Eh

Report data

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