tetflupyrolimet_CONF14_gas

Title:	tetflupyrolimet_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370289
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F4N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tetflupyrolimet_CONF14_gas
F	-6.042993	0.435315	0.278080
F	-5.093001	0.814070	2.165062
F	-4.458908	1.887845	0.409153
F	3.703341	-1.801795	1.691614
O	0.857875	2.437718	-0.677749
O	2.215537	-1.485117	-0.753843
N	-0.358074	1.246288	-2.206916
N	2.670209	0.416791	0.400608
C	-0.515929	-0.864728	-1.154363
C	0.410313	0.062432	-0.358232
C	-0.731547	-0.119454	-2.485632
C	0.346807	1.408288	-1.070441
C	-1.795691	-1.145462	-0.412082
C	1.856945	-0.436040	-0.278681
C	-0.522637	2.278290	-3.193889
C	-2.714129	-0.129534	-0.153182
C	-2.063447	-2.421561	0.062460
C	-3.867344	-0.388572	0.567645
C	-3.221380	-2.684383	0.781875
C	-4.125832	-1.671981	1.038963
C	4.052061	0.213778	0.538961
C	-4.862588	0.694784	0.852886
C	4.552661	-0.909018	1.186078
C	4.954757	1.159208	0.067968
C	5.909751	-1.106494	1.343008
C	6.318572	0.987974	0.239893
C	6.796073	-0.151223	0.869140
H	-0.006573	-1.808984	-1.344102
H	0.058460	0.203985	0.668503
H	-0.102988	-0.536476	-3.279499
H	-1.768486	-0.175010	-2.825247
H	0.062665	2.062569	-4.090979
H	-0.191307	3.227689	-2.781896
H	-1.571003	2.366670	-3.482415
H	-1.355888	-3.219569	-0.126667
H	2.324322	1.355897	0.547290
H	-3.415021	-3.684672	1.144848
H	-5.024243	-1.882769	1.604139
H	4.572679	2.035290	-0.441354
H	6.261267	-1.996328	1.847579
H	7.005055	1.737370	-0.129122
H	7.859543	-0.298464	0.998440
H	-2.518217	0.871872	-0.515751

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	C22	1.338313
F2	C22	1.337582
F3	C22	1.335384
F4	C23	1.331902
O5	C12	1.214547
O6	C14	1.206205
N7	C15	1.437437
N7	C11	1.443058
N7	C12	1.347099
N8	C21	1.403521
N8	H36	1.011471
N8	C14	1.360203
C9	C13	1.505850
C9	C11	1.540844
C9	C10	1.533419
C9	H28	1.089525
C10	H29	1.094542
C10	C14	1.532171
C10	C12	1.524009
C11	H30	1.095088
C11	H31	1.092551
C13	C16	1.393796
C13	C17	1.387556
C15	H33	1.086681
C15	H34	1.090931
C15	H32	1.092650
C16	H43	1.082890
C16	C18	1.384412
C17	H35	1.083155
C17	C19	1.388324
C18	C20	1.391436
C18	C22	1.498510
C19	H37	1.081584
C19	C20	1.381697
C20	H38	1.082127
C21	C24	1.389436
C21	C23	1.389256
C23	C25	1.380332
C24	C26	1.385233
C24	H39	1.083011
C25	H40	1.081647
C25	C27	1.386600
C26	H41	1.081215
C26	C27	1.386264
C27	H42	1.081373

Total SCF energy

	Value	Units
Total Energy	-1393.20054126	Eh
Nuclear Repulsion	2467.76962288	Eh
Electronic Energy	-3860.97016414	Eh
One Electron Energy	-6814.60910780	Eh
Two Electron Energy	2953.63894367	Eh
Potential Energy	-2781.02629672	Eh
Kinetic Energy	1387.82575547	Eh
Virial Ratio	2.00387281
Dispersion correction	-0.021091829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.59098	-22.39111	0.19987
y	-1.01354	0.78933	-0.22421
z	-15.90482	15.04774	-0.85707
μ [Debye]			2.30841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.20054126	Eh
Final Single Point Energy	-1393.22163308
Nuclear Repulsion	2467.76962288	Eh
Dispersion correction	-0.021091829	Eh

Report data

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