tetflupyrolimet_CONF11_water

Title:	tetflupyrolimet_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370255
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_CONF11_water
F	-4.246743	-0.597324	3.073493
F	-2.120057	-0.911626	3.012552
F	-2.924796	1.044665	2.650732
F	3.892244	2.195582	0.746550
O	2.048508	1.544420	-2.773500
O	1.438270	-1.485079	-0.892733
N	0.035189	1.036571	-3.742522
N	1.924357	0.440583	0.212479
C	-0.917698	-0.296353	-2.085906
C	0.242057	0.498254	-1.500875
C	-1.253398	0.506978	-3.348595
C	0.914122	1.090369	-2.736693
C	-2.102182	-0.546511	-1.193662
C	1.247299	-0.297025	-0.696957
C	0.221558	1.659732	-5.028341
C	-2.087933	-0.284893	0.168515
C	-3.257253	-1.096824	-1.752686
C	-3.205883	-0.559480	0.955013
C	-4.368524	-1.361232	-0.974034
C	-4.351792	-1.093156	0.388729
C	3.032947	0.022470	0.959992
C	-3.132026	-0.260246	2.419487
C	4.036013	0.949803	1.229641
C	3.183774	-1.261212	1.478783
C	5.153329	0.644179	1.973665
C	4.311717	-1.589557	2.217719
C	5.295842	-0.645299	2.466872
H	-0.533009	-1.266823	-2.414195
H	-0.127126	1.352506	-0.918701
H	-1.668989	-0.112902	-4.142502
H	-1.962249	1.314505	-3.141053
H	-0.388920	2.559399	-5.120152
H	-0.061475	0.970238	-5.822708
H	1.264347	1.932131	-5.165235
H	-3.287105	-1.323197	-2.811612
H	1.723988	1.431179	0.221528
H	-5.256395	-1.781940	-1.426123
H	-5.228864	-1.307698	0.983006
H	2.416496	-2.004134	1.325706
H	5.902554	1.403457	2.155560
H	4.410803	-2.592979	2.608747
H	6.170700	-0.903480	3.047497
H	-1.203803	0.134995	0.632417

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	1.335642
F2	C22	1.341679
F3	C22	1.341347
F4	C23	1.343879
O5	C12	1.222436
O6	C14	1.219127
N7	C12	1.336828
N7	C15	1.440970
N7	C11	1.447793
N8	C21	1.400916
N8	C14	1.352607
N8	H36	1.010698
C9	C13	1.503889
C9	C11	1.533760
C9	H28	1.094336
C9	C10	1.522726
C10	C12	1.526276
C10	C14	1.513031
C10	H29	1.097711
C11	H31	1.094369
C11	H30	1.089613
C13	C16	1.387146
C13	C17	1.396260
C15	H33	1.089279
C15	H34	1.086439
C15	H32	1.091106
C16	H43	1.083142
C16	C18	1.394198
C17	H35	1.083264
C17	C19	1.382438
C18	C20	1.385134
C18	C22	1.496556
C19	C20	1.388981
C19	H37	1.081524
C20	H38	1.080948
C21	C24	1.392743
C21	C23	1.392407
C23	C25	1.376725
C24	C26	1.387837
C24	H39	1.078926
C25	H40	1.082094
C25	C27	1.387918
C26	C27	1.386435
C26	H41	1.081470
C27	H42	1.081277

Solvation input


CPCM Dielectric	-0.05397817Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1393.22123960	Eh
Nuclear Repulsion	2486.76551957	Eh
Electronic Energy	-3879.98675916	Eh
One Electron Energy	-6853.11318196	Eh
Two Electron Energy	2973.12642280	Eh
Potential Energy	-2780.97019752	Eh
Kinetic Energy	1387.74895793	Eh
Virial Ratio	2.00394328
Dispersion correction	-0.020985906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.55232	-8.83069	-2.27836
y	-1.99411	2.49816	0.50405
z	-27.34832	26.06230	-1.28602
μ [Debye]			6.77228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.2212396	Eh
Final Single Point Energy	-1393.2422255
CPCM Dielectric	-0.05397817	Eh
Nuclear Repulsion	2486.76551957	Eh
Dispersion correction	-0.020985906	Eh

Report data

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