tetflupyrolimet_CONF12_water

Title:	tetflupyrolimet_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370254
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_CONF12_water
F	-5.970228	0.285382	1.458368
F	-4.292324	1.589053	1.789389
F	-5.136606	1.406378	-0.175748
F	3.694246	-1.838013	1.675797
O	0.852888	2.467813	-0.822416
O	2.243614	-1.378947	-0.838626
N	-0.286739	1.181685	-2.330177
N	2.622388	0.410713	0.484855
C	-0.533334	-0.855751	-1.140943
C	0.394241	0.108466	-0.387290
C	-0.763905	-0.172228	-2.503046
C	0.355495	1.407593	-1.184487
C	-1.805519	-1.138234	-0.383872
C	1.834995	-0.375583	-0.281101
C	-0.471413	2.156698	-3.374574
C	-2.716308	-0.130307	-0.084989
C	-2.083560	-2.433164	0.043449
C	-3.877662	-0.413888	0.624259
C	-3.238662	-2.715582	0.756108
C	-4.143070	-1.708220	1.053126
C	4.013098	0.221498	0.593730
C	-4.820871	0.708623	0.925354
C	4.536361	-0.915075	1.194695
C	4.898065	1.190285	0.135936
C	5.895838	-1.110399	1.329551
C	6.266725	1.021707	0.278519
C	6.764898	-0.131681	0.868212
H	-0.028748	-1.806291	-1.304106
H	0.037015	0.320010	0.624744
H	-0.206528	-0.671019	-3.299056
H	-1.815684	-0.167177	-2.794368
H	-0.059928	3.115089	-3.070865
H	-1.532166	2.285643	-3.590978
H	0.029266	1.836473	-4.289147
H	-1.386791	-3.230635	-0.184176
H	2.259013	1.310656	0.769950
H	-3.438139	-3.727687	1.081411
H	-5.039046	-1.946573	1.609089
H	4.501535	2.081781	-0.333393
H	6.267135	-2.010926	1.801122
H	6.941507	1.787021	-0.079810
H	7.831707	-0.273039	0.976055
H	-2.518371	0.885559	-0.407693

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	1.335761
F2	C22	1.342042
F3	C22	1.341259
F4	C23	1.338817
O5	C12	1.225790
O6	C14	1.218418
N7	C11	1.445909
N7	C15	1.440666
N7	C12	1.332706
N8	C21	1.407739
N8	H36	1.011542
N8	C14	1.350903
C9	C11	1.541328
C9	C13	1.507119
C9	C10	1.535611
C9	H28	1.088465
C10	C14	1.523598
C10	C12	1.524715
C10	H29	1.093880
C11	H31	1.091390
C11	H30	1.092288
C13	C17	1.391673
C13	C16	1.390965
C15	H32	1.086311
C15	H33	1.090254
C15	H34	1.090719
C16	H43	1.084113
C16	C18	1.390034
C17	H35	1.083171
C17	C19	1.386327
C18	C20	1.389123
C18	C22	1.496774
C19	H37	1.081651
C19	C20	1.385984
C20	H38	1.081055
C21	C24	1.389709
C21	C23	1.388078
C23	C25	1.380042
C24	C26	1.386354
C24	H39	1.082715
C25	H40	1.082215
C25	C27	1.387800
C26	H41	1.081405
C26	C27	1.387883
C27	H42	1.081524

Solvation input


CPCM Dielectric	-0.04574964Eh
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	-1393.21882105	Eh
Nuclear Repulsion	2463.99950461	Eh
Electronic Energy	-3857.21832566	Eh
One Electron Energy	-6807.68596605	Eh
Two Electron Energy	2950.46764039	Eh
Potential Energy	-2780.96974553	Eh
Kinetic Energy	1387.75092448	Eh
Virial Ratio	2.00394011
Dispersion correction	-0.021103143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.07288	-22.03610	0.03678
y	-1.61266	1.25497	-0.35769
z	-16.35315	15.40988	-0.94327
μ [Debye]			2.56591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.21882105	Eh
Final Single Point Energy	-1393.2399242
CPCM Dielectric	-0.04574964	Eh
Nuclear Repulsion	2463.99950461	Eh
Dispersion correction	-0.021103143	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License