Flometoquin_CONF191_gas

Title:	Flometoquin_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348838
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_CONF191_gas
F	6.542514	-1.216262	-0.110551
F	5.683491	-0.589545	-1.969935
F	6.994171	0.738497	-0.893054
O	-2.117962	1.805862	1.436357
O	0.429585	-2.525667	0.672220
O	-0.627176	3.332146	1.546605
O	5.023400	0.410340	-0.095717
O	-1.576069	2.918762	-0.451467
N	-4.654020	-0.814972	-0.502266
C	-2.488780	-0.323434	0.450441
C	-3.397893	-1.189254	-0.190568
C	-4.243267	1.353688	0.453413
C	-5.065900	0.388093	-0.205248
C	-2.969425	0.963875	0.757556
C	-1.187738	-0.771045	0.748841
C	-1.704296	-2.932405	-0.254159
C	-2.973673	-2.493893	-0.521454
C	-0.814207	-2.035508	0.388186
C	-6.464481	0.729863	-0.640872
C	-4.728610	2.732188	0.786091
C	-1.249388	-4.312075	-0.619251
C	-6.478635	1.589837	-1.903694
C	1.531736	-1.755321	0.465660
C	1.658164	-0.913885	-0.634127
C	2.571575	-1.875090	1.376604
C	-1.446526	2.716682	0.717871
C	2.831938	-0.205549	-0.823537
C	3.747687	-1.169448	1.182333
C	3.870568	-0.340535	0.081553
C	0.179712	4.358614	0.981869
C	6.038969	-0.163959	-0.758064
H	-0.491073	-0.124430	1.266387
H	-3.688107	-3.142514	-1.012193
H	-6.983018	-0.208628	-0.833954
H	-7.012471	1.234212	0.158868
H	-4.297873	3.094892	1.718433
H	-4.459063	3.442427	0.001918
H	-5.809870	2.766319	0.897189
H	-2.050097	-4.862380	-1.109784
H	-0.395658	-4.288297	-1.297842
H	-0.941046	-4.880254	0.258870
H	-5.975436	1.076373	-2.722475
H	-7.501242	1.799524	-2.217580
H	-5.976624	2.546062	-1.755303
H	0.849502	-0.809536	-1.345223
H	2.458993	-2.526255	2.233086
H	2.934564	0.453408	-1.675170
H	4.554727	-1.253975	1.897177
H	0.769282	4.755201	1.803191
H	-0.427474	5.154991	0.551628
H	0.845408	3.967351	0.212909

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	1.334231
F2	C31	1.332711
F3	C31	1.321007
O4	C26	1.340389
O4	C14	1.376482
O5	C23	1.360455
O5	C18	1.366730
O6	C30	1.422544
O6	C26	1.317927
O7	C31	1.341605
O7	C29	1.387177
O8	C26	1.193721
N9	C13	1.305845
N9	C11	1.347256
C10	C15	1.407874
C10	C14	1.408014
C10	C11	1.409618
C11	C17	1.411216
C12	C20	1.498831
C12	C14	1.366430
C12	C13	1.429312
C13	C19	1.504195
C15	C18	1.366918
C15	H32	1.082269
C16	C17	1.369327
C16	C21	1.497906
C16	C18	1.417494
C17	H33	1.082566
C19	H34	1.089462
C19	C22	1.527899
C19	H35	1.092815
C20	H36	1.089197
C20	H38	1.087488
C20	H37	1.091798
C21	H39	1.088390
C21	H40	1.090828
C21	H41	1.090412
C22	H42	1.089613
C22	H44	1.090138
C22	H43	1.090054
C23	C25	1.387598
C23	C24	1.390514
C24	H45	1.081887
C24	C27	1.383966
C25	C28	1.385248
C25	H46	1.081782
C27	H47	1.081682
C27	C29	1.384255
C28	H48	1.081416
C28	C29	1.383442
C30	H51	1.089742
C30	H50	1.089953
C30	H49	1.086022

Total SCF energy

	Value	Units
Total Energy	-1581.00145331	Eh
Nuclear Repulsion	3075.17756011	Eh
Electronic Energy	-4656.17901342	Eh
One Electron Energy	-8279.01891375	Eh
Two Electron Energy	3622.83990034	Eh
Potential Energy	-3155.84871115	Eh
Kinetic Energy	1574.84725784	Eh
Virial Ratio	2.00390780
Dispersion correction	-0.024992165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.73594	58.26590	-0.47004
y	8.62069	-7.98257	0.63812
z	-0.18345	0.68049	0.49705
μ [Debye]			2.37790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00145331	Eh
Final Single Point Energy	-1581.02644547
Nuclear Repulsion	3075.17756011	Eh
Dispersion correction	-0.024992165	Eh

Report data

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