tetflupyrolimet_CONF6_water

Title:	tetflupyrolimet_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370243
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_CONF6_water
F	-5.583476	-1.988928	-0.070282
F	-4.486695	-2.391126	1.727376
F	-6.094557	-0.960545	1.744670
F	4.638363	2.065447	1.099720
O	1.591725	2.440114	-1.883063
O	2.048256	-1.139068	-1.119884
N	-0.008926	1.079790	-2.795036
N	2.679183	0.298677	0.521466
C	-0.663964	-0.204164	-0.924088
C	0.562219	0.652230	-0.583532
C	-0.765471	-0.105605	-2.459553
C	0.786568	1.521227	-1.817440
C	-1.937972	0.257714	-0.262853
C	1.827627	-0.166760	-0.418577
C	0.019942	1.560880	-4.152581
C	-2.873305	-0.699652	0.108954
C	-2.246169	1.601898	-0.059866
C	-4.091362	-0.329461	0.667518
C	-3.459855	1.970713	0.498706
C	-4.392254	1.010622	0.864886
C	3.987961	-0.159913	0.734995
C	-5.064898	-1.408580	1.022480
C	4.981320	0.769175	1.030169
C	4.351877	-1.502908	0.688030
C	6.291014	0.411085	1.259330
C	5.670374	-1.879070	0.900933
C	6.640442	-0.929241	1.183447
H	-0.501368	-1.244035	-0.643437
H	0.404371	1.292975	0.286159
H	-0.338308	-0.984388	-2.948248
H	-1.796359	-0.008353	-2.801495
H	-0.990700	1.781592	-4.494399
H	0.451292	0.812044	-4.819023
H	0.613339	2.468453	-4.217962
H	-1.542725	2.379880	-0.330100
H	2.412849	1.153343	0.988746
H	-3.683447	3.017818	0.652655
H	-5.332338	1.320844	1.299660
H	3.606973	-2.261091	0.500322
H	7.025004	1.173681	1.484250
H	5.933821	-2.926738	0.854832
H	7.666632	-1.225331	1.351953
H	-2.638025	-1.746426	-0.045632

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	1.341587
F2	C22	1.340371
F3	C22	1.335100
F4	C23	1.342676
O5	C12	1.223494
O6	C14	1.218971
N7	C15	1.440559
N7	C11	1.445708
N7	C12	1.335429
N8	C21	1.403139
N8	C14	1.351096
N8	H36	1.009821
C9	C11	1.541970
C9	H28	1.089281
C9	C13	1.507866
C9	C10	1.533921
C10	H29	1.091711
C10	C12	1.525784
C10	C14	1.516315
C11	H31	1.090464
C11	H30	1.092497
C13	C17	1.393922
C13	C16	1.389114
C15	H34	1.086316
C15	H33	1.091313
C15	H32	1.089473
C16	C18	1.390215
C16	H43	1.083969
C17	C19	1.386023
C17	H35	1.083105
C18	C22	1.496084
C18	C20	1.387556
C19	H37	1.081722
C19	C20	1.387527
C20	H38	1.081214
C21	C24	1.392220
C21	C23	1.391795
C23	C25	1.376968
C24	H39	1.079332
C24	C26	1.387537
C25	H40	1.082073
C25	C27	1.387203
C26	C27	1.386730
C26	H41	1.081267
C27	H42	1.081263

Solvation input


CPCM Dielectric	-0.04909569Eh
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	-1393.21932067	Eh
Nuclear Repulsion	2428.17796998	Eh
Electronic Energy	-3821.39729065	Eh
One Electron Energy	-6735.57916245	Eh
Two Electron Energy	2914.18187180	Eh
Potential Energy	-2780.98404278	Eh
Kinetic Energy	1387.76472211	Eh
Virial Ratio	2.00393049
Dispersion correction	-0.020846203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.23258	-21.74526	-0.51268
y	7.41576	-7.20814	0.20761
z	-15.47772	15.75628	0.27856
μ [Debye]			1.57415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.21932067	Eh
Final Single Point Energy	-1393.24016687
CPCM Dielectric	-0.04909569	Eh
Nuclear Repulsion	2428.17796998	Eh
Dispersion correction	-0.020846203	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License