tetflupyrolimet_CONF33_water

Title:	tetflupyrolimet_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370247
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_CONF33_water
F	-2.475699	-0.661599	3.277964
F	-2.229756	1.343232	2.542010
F	-4.198137	0.581345	2.949028
F	1.831982	-0.312144	2.344132
O	1.932926	1.348823	-3.157271
O	1.451485	-1.320078	-0.461668
N	0.016452	0.383256	-3.950674
N	2.091919	0.820715	-0.143432
C	-0.842359	-0.593250	-2.010223
C	0.258625	0.396770	-1.647352
C	-1.214248	-0.176606	-3.438443
C	0.866624	0.772305	-2.996325
C	-2.022363	-0.662807	-1.078913
C	1.312935	-0.131026	-0.697680
C	0.147955	0.713012	-5.346979
C	-1.975515	-0.172415	0.219681
C	-3.203460	-1.260434	-1.519959
C	-3.091240	-0.258260	1.047377
C	-4.308976	-1.353918	-0.692526
C	-4.261786	-0.850903	0.598819
C	3.220335	0.499738	0.636753
C	-3.002068	0.253972	2.449031
C	3.069583	-0.082624	1.887213
C	4.505442	0.765435	0.181840
C	4.153539	-0.420229	2.671673
C	5.607784	0.450571	0.962038
C	5.430936	-0.149776	2.200773
H	-0.395955	-1.590469	-2.068385
H	-0.162748	1.325330	-1.240660
H	-1.532418	-1.019694	-4.051328
H	-2.013845	0.570603	-3.449353
H	-0.574846	1.477270	-5.637054
H	-0.024552	-0.171933	-5.958467
H	1.147927	1.084444	-5.552273
H	-3.265226	-1.658936	-2.525309
H	2.018928	1.766076	-0.493427
H	-5.216584	-1.817031	-1.055285
H	-5.134039	-0.925669	1.233596
H	4.633170	1.218744	-0.792899
H	3.999229	-0.880050	3.638980
H	6.602827	0.662610	0.595756
H	6.287373	-0.409007	2.808274
H	-1.071765	0.291210	0.594937

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	1.342559
F2	C22	1.338506
F3	C22	1.337068
F4	C23	1.339071
O5	C12	1.222815
O6	C14	1.220140
N7	C12	1.336014
N7	C15	1.440729
N7	C11	1.445838
N8	H36	1.010708
N8	C21	1.408914
N8	C14	1.349006
C9	C11	1.533527
C9	C13	1.504854
C9	H28	1.094123
C9	C10	1.524461
C10	C14	1.513940
C10	C12	1.526570
C10	H29	1.097806
C11	H31	1.094439
C11	H30	1.089797
C13	C17	1.395231
C13	C16	1.388894
C15	H33	1.089405
C15	H34	1.086302
C15	H32	1.091181
C16	H43	1.082834
C16	C18	1.391866
C17	H35	1.083212
C17	C19	1.384034
C18	C22	1.494981
C18	C20	1.386581
C19	H37	1.081582
C19	C20	1.386659
C20	H38	1.081368
C21	C24	1.388899
C21	C23	1.387632
C23	C25	1.379969
C24	C26	1.386725
C24	H39	1.082552
C25	C27	1.388033
C25	H40	1.082095
C26	H41	1.081311
C26	C27	1.387860
C27	H42	1.081546

Solvation input


CPCM Dielectric	-0.05366774Eh
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	-1393.22032198	Eh
Nuclear Repulsion	2512.13179013	Eh
Electronic Energy	-3905.35211211	Eh
One Electron Energy	-6904.73355135	Eh
Two Electron Energy	2999.38143924	Eh
Potential Energy	-2780.99113822	Eh
Kinetic Energy	1387.77081624	Eh
Virial Ratio	2.00392681
Dispersion correction	-0.021399908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26918	-12.53556	-1.26638
y	-1.18912	1.93844	0.74932
z	-32.62963	30.34033	-2.28930
μ [Debye]			6.91729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.22032198	Eh
Final Single Point Energy	-1393.24172189
CPCM Dielectric	-0.05366774	Eh
Nuclear Repulsion	2512.13179013	Eh
Dispersion correction	-0.021399908	Eh

Report data

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