tetra-F_Pr_complex

Title:	tetra-F_Pr_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467219
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H14F4N7O11Pr
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
tetra-F_Pr_complex
C	-0.409892	-0.434256	-4.066019
C	-0.542630	0.924771	-4.305766
C	-0.336393	-0.952235	-2.746480
C	-0.616760	1.788374	-3.192942
C	-0.403036	0.016508	-1.695201
N	-0.541060	1.336024	-1.935570
C	-0.168882	-2.331403	-2.401998
C	-0.046302	-2.736057	-1.088361
C	-0.082726	-1.795078	-0.011150
C	-0.277305	-0.409709	-0.312337
C	0.093016	-2.103390	1.362918
N	-0.324206	0.539805	0.641102
C	-0.213037	0.207092	1.931271
C	0.030538	-1.122672	2.340369
C	-0.614923	3.297783	-3.276251
O	0.035595	3.904740	-2.376319
C	-0.255277	1.407593	2.849151
O	0.130259	2.508557	2.358290
N	-1.254806	3.943829	-4.258480
N	-0.678254	1.309758	4.117280
C	-2.240463	3.346587	-5.158526
H	-1.822506	3.227317	-6.176431
H	-2.594471	2.377606	-4.775577
H	-3.106774	4.029910	-5.212222
C	-1.110823	5.395176	-4.359288
H	-0.175021	5.711483	-3.874938
H	-1.099397	5.670820	-5.428301
H	-1.968021	5.896001	-3.868351
C	-1.411164	0.178106	4.685200
H	-1.851583	-0.447360	3.894384
H	-0.757151	-0.430920	5.338234
H	-2.235281	0.585724	5.297050
C	-0.557842	2.475957	4.991475
H	-1.521602	3.019790	5.035663
H	-0.300098	2.123230	6.005605
H	0.226134	3.148716	4.613173
Pr	-0.376015	3.161929	-0.002353
N	2.659255	3.228110	0.038870
O	3.889291	3.250369	0.082061
O	1.955361	4.243338	0.378245
O	2.018343	2.190117	-0.347007
N	-3.365719	2.772393	-0.470505
O	-4.577323	2.643076	-0.653677
O	-2.663535	3.578262	-1.176364
O	-2.745197	2.109824	0.427722
N	-1.504706	5.849847	0.924981
O	-1.994321	6.926574	1.274470
O	-1.799718	4.754828	1.517424
O	-0.678736	5.770677	-0.047320
F	0.335897	-3.365990	1.730518
F	-0.326993	-1.267647	-5.107544
F	0.117033	-4.040298	-0.834127
F	-0.117189	-3.260596	-3.363981
H	0.203574	-1.398793	3.385876
H	-0.550948	1.292801	-5.337728

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C3	1.419467
C1	F51	1.336483
C1	C2	1.386381
C2	C4	1.410561
C2	H55	1.095655
C3	C5	1.431116
C3	C7	1.431374
C4	N6	1.338408
C4	C15	1.511707
C5	N6	1.348314
C5	C10	1.452509
N6	Pr37	2.664300
C7	C8	1.380005
C7	F53	1.338463
C8	F52	1.338790
C8	C9	1.430787
C9	C11	1.419156
C9	C10	1.431021
C10	N12	1.346411
C11	F50	1.337266
C11	C14	1.386045
N12	C13	1.337009
N12	Pr37	2.700417
C13	C17	1.511784
C13	C14	1.412431
C14	H54	1.095111
C15	N19	1.338506
C15	O16	1.265483
O16	Pr37	2.521290
C17	O18	1.265585
C17	N20	1.340385
O18	Pr37	2.501168
N19	C25	1.461951
N19	C21	1.462293
N20	C33	1.462442
N20	C29	1.462985
C21	H24	1.104676
C21	H22	1.106817
C21	H23	1.100407
C25	H28	1.107535
C25	H27	1.104038
C25	H26	1.100168
C29	H31	1.106842
C29	H32	1.104392
C29	H30	1.100257
C33	H34	1.107493
C33	H35	1.104223
C33	H36	1.100152
Pr37	O40	2.598002
Pr37	O41	2.606944
Pr37	O49	2.626638
Pr37	O48	2.621828
Pr37	O44	2.604685
Pr37	O45	2.627720
N38	O40	1.281144
N38	O41	1.279492
N38	O39	1.230995
N42	O45	1.277050
N42	O43	1.232177
N42	O44	1.280908
N46	O49	1.278227
N46	O48	1.279487
N46	O47	1.233372

Solvation input


CPCM Dielectric	-0.08735723Eh
Parameters:
Epsilon	80.4000
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
O	1.8240
H	1.3200
Pr	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2333.43746473	Eh
Nuclear Repulsion	5476.91990776	Eh
Electronic Energy	-7810.35737248	Eh
One Electron Energy	-14121.71964588	Eh
Two Electron Energy	6311.36227340	Eh
Potential Energy	-4622.55941144	Eh
Kinetic Energy	2289.12194671	Eh
Virial Ratio	2.01935918

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.70236	23.83625	-0.86611
y	-128.95265	122.26413	-6.68851
z	-37.71604	36.29071	-1.42533
μ [Debye]			17.52144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2333.43746473	Eh
Dispersion correction	-0.08283614	Eh
Final Single Point Energy	-2333.52030086	Eh
CPCM Dielectric	-0.08735723	Eh
Nuclear Repulsion	5476.91990776	Eh
Zero point vibrational energy	0.34385283	Eh


Total enthalpy	-2333.13422419	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.07148203	Eh
Rotational entropy	0.01801239	Eh
Translational entropy	0.02166953	Eh
Final entropy	0.11116395	Eh
Final Gibbs free energy	-2333.24538814	Eh

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