tetflupyrolimet_CONF9_gas

Title:	tetflupyrolimet_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370283
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_CONF9_gas
F	-5.876152	0.447851	0.059025
F	-5.692310	-1.507082	-0.811682
F	-6.240703	-1.301763	1.258990
F	5.082995	1.703677	0.601650
O	1.994023	2.508305	-1.350636
O	1.441670	-1.459927	-0.212277
N	-0.107873	2.103731	-2.148816
N	2.918699	0.260896	0.025614
C	-0.720237	0.185566	-0.933122
C	0.586485	0.763429	-0.382433
C	-1.270494	1.325091	-1.809340
C	0.945938	1.894384	-1.341033
C	-1.715721	-0.321262	0.082931
C	1.695996	-0.274911	-0.200255
C	-0.176287	3.168937	-3.110912
C	-3.071386	-0.344904	-0.225192
C	-1.319502	-0.813612	1.324153
C	-4.008336	-0.827233	0.681442
C	-2.250433	-1.294768	2.228067
C	-3.599933	-1.304842	1.915871
C	4.102993	-0.412523	0.331472
C	-5.457679	-0.801847	0.301397
C	5.220055	0.367862	0.632247
C	4.260892	-1.797363	0.371894
C	6.442739	-0.170679	0.958010
C	5.489582	-2.350578	0.703640
C	6.580663	-1.550482	0.995734
H	-0.460927	-0.652790	-1.587027
H	0.419888	1.235223	0.596294
H	-1.760777	0.953230	-2.712160
H	-2.001039	1.937587	-1.267363
H	-0.895960	3.931704	-2.804920
H	-0.478682	2.782447	-4.085207
H	0.801679	3.632484	-3.206745
H	-0.274429	-0.841198	1.595590
H	2.995918	1.259571	-0.141231
H	-1.919557	-1.672517	3.185960
H	-4.314937	-1.682831	2.632222
H	3.427567	-2.440438	0.144870
H	7.270559	0.488625	1.181815
H	5.586473	-3.427395	0.728884
H	7.534440	-1.989716	1.252688
H	-3.409681	0.016027	-1.189441

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	1.340003
F2	C22	1.338414
F3	C22	1.334177
F4	C23	1.343177
O5	C12	1.214691
O6	C14	1.212060
N7	C15	1.437001
N7	C12	1.344194
N7	C11	1.439865
N8	H36	1.015456
N8	C14	1.353923
N8	C21	1.396279
C9	H28	1.094383
C9	C13	1.510042
C9	C11	1.539174
C9	C10	1.531243
C10	C12	1.525510
C10	H29	1.099205
C10	C14	1.530475
C11	H31	1.096625
C11	H30	1.092585
C13	C16	1.390441
C13	C17	1.392850
C15	H34	1.086498
C15	H32	1.092417
C15	H33	1.090902
C16	H43	1.083739
C16	C18	1.390145
C17	H35	1.080100
C17	C19	1.383909
C18	C22	1.498557
C18	C20	1.385178
C19	H37	1.081542
C19	C20	1.385178
C20	H38	1.080400
C21	C24	1.394399
C21	C23	1.395455
C23	C25	1.375174
C24	C26	1.387725
C24	H39	1.076808
C25	C27	1.387192
C25	H40	1.081691
C26	C27	1.384171
C26	H41	1.081462
C27	H42	1.081038

Total SCF energy

	Value	Units
Total Energy	-1393.20455633	Eh
Nuclear Repulsion	2432.14036678	Eh
Electronic Energy	-3825.34492311	Eh
One Electron Energy	-6743.06992586	Eh
Two Electron Energy	2917.72500275	Eh
Potential Energy	-2781.00181276	Eh
Kinetic Energy	1387.79725643	Eh
Virial Ratio	2.00389632
Dispersion correction	-0.020441409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.42081	-23.39517	0.02563
y	4.36103	-3.95784	0.40319
z	-6.11500	5.95068	-0.16432
μ [Debye]			1.10860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.20455633	Eh
Final Single Point Energy	-1393.22499774
Nuclear Repulsion	2432.14036678	Eh
Dispersion correction	-0.020441409	Eh

Report data

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