Y_position,_F_group,_Pr_complex

Title:	Y_position,_F_group,_Pr_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438283
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H16F2N7O11Pr
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_F_group,_Pr_complex
C	-0.403981	-0.435959	-4.042849
C	-0.530248	0.920370	-4.304776
C	-0.343960	-0.947110	-2.722721
C	-0.616646	1.793388	-3.197764
C	-0.421563	0.032215	-1.687149
N	-0.557177	1.352766	-1.934805
C	-0.176586	-2.335241	-2.401039
C	-0.059613	-2.739847	-1.091421
C	-0.105131	-1.779756	-0.026573
C	-0.301090	-0.393830	-0.306726
H	-0.524352	1.281206	-5.339204
H	-0.132284	-3.067514	-3.216472
H	0.079578	-3.799954	-0.846677
C	0.070381	-2.095522	1.343246
N	-0.346061	0.552383	0.653271
C	-0.225423	0.206202	1.939696
C	0.017337	-1.129463	2.336680
H	0.194655	-1.414957	3.378597
C	-0.613201	3.302928	-3.286868
O	0.013857	3.915435	-2.373960
C	-0.259120	1.402727	2.864080
O	0.098927	2.511336	2.369056
N	-1.229464	3.946968	-4.286542
N	-0.644739	1.296761	4.144425
C	-2.196688	3.349364	-5.206054
H	-1.756629	3.222824	-6.213794
H	-2.562921	2.383578	-4.826673
H	-3.058721	4.035918	-5.283151
C	-1.080701	5.397567	-4.389215
H	-0.153903	5.713742	-3.887689
H	-1.047361	5.669744	-5.458683
H	-1.946063	5.902732	-3.917197
C	-1.349837	0.156839	4.730497
H	-1.820010	-0.462438	3.951928
H	-0.668309	-0.456795	5.350518
H	-2.149681	0.554903	5.379578
C	-0.509750	2.461050	5.018873
H	-1.477074	2.995069	5.095403
H	-0.217052	2.107831	6.023371
H	0.254977	3.143540	4.619228
Pr	-0.409095	3.157958	0.000149
N	2.628256	3.260008	0.048309
O	3.858369	3.299314	0.089794
O	1.911451	4.265994	0.387824
O	2.001361	2.213292	-0.335844
N	-3.396729	2.771967	-0.502882
O	-4.607085	2.644073	-0.699199
O	-2.689074	3.586922	-1.191805
O	-2.784694	2.098105	0.392528
N	-1.558828	5.838582	0.937467
O	-2.054739	6.910940	1.293263
O	-1.856571	4.737510	1.516958
O	-0.724256	5.771438	-0.027773
F	0.308141	-3.370894	1.681571
F	-0.307137	-1.295014	-5.066658

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	1.416904
C1	F55	1.339977
C1	C2	1.387147
C2	H11	1.095572
C2	C4	1.412480
C3	C5	1.427413
C3	C7	1.434713
C4	N6	1.338936
C4	C19	1.512171
C5	C10	1.449688
C5	N6	1.350400
N6	Pr41	2.650414
C7	C8	1.375677
C7	H12	1.096867
C8	H13	1.096859
C8	C9	1.434485
C9	C14	1.416657
C9	C10	1.427472
C10	N15	1.348679
C14	F54	1.340734
C14	C17	1.386721
N15	C16	1.337641
N15	Pr41	2.686924
C16	C21	1.512380
C16	C17	1.414401
C17	H18	1.094778
C19	N23	1.339371
C19	O20	1.265610
O20	Pr41	2.527658
C21	O22	1.265804
C21	N24	1.341348
O22	Pr41	2.507574
N23	C29	1.461817
N23	C25	1.462243
N24	C37	1.462344
N24	C33	1.462896
C25	H28	1.104718
C25	H26	1.106889
C25	H27	1.100363
C29	H32	1.107630
C29	H31	1.104062
C29	H30	1.100204
C33	H35	1.107002
C33	H36	1.104315
C33	H34	1.100335
C37	H39	1.104288
C37	H40	1.100144
C37	H38	1.107587
Pr41	O44	2.600571
Pr41	O45	2.610667
Pr41	O53	2.632562
Pr41	O52	2.625049
Pr41	O48	2.608269
Pr41	O49	2.630726
N42	O44	1.281049
N42	O45	1.279135
N42	O43	1.231440
N46	O49	1.276885
N46	O47	1.232826
N46	O48	1.280446
N50	O53	1.277774
N50	O52	1.279383
N50	O51	1.233884

Solvation input


CPCM Dielectric	-0.08920831Eh
Parameters:
Epsilon	80.4000
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200
O	1.8240
Pr	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2135.28846750	Eh
Nuclear Repulsion	5015.13827055	Eh
Electronic Energy	-7150.42673804	Eh
One Electron Energy	-12924.96462332	Eh
Two Electron Energy	5774.53788528	Eh
Potential Energy	-4227.47690418	Eh
Kinetic Energy	2092.18843669	Eh
Virial Ratio	2.02060045

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.80495	22.27635	-0.52860
y	-120.12075	111.92911	-8.19164
z	-35.39307	33.51923	-1.87384
μ [Debye]			21.40152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2135.2884675	Eh
Dispersion correction	-0.08219973	Eh
Final Single Point Energy	-2135.37066722	Eh
CPCM Dielectric	-0.08920831	Eh
Nuclear Repulsion	5015.13827055	Eh
Zero point vibrational energy	0.36030278	Eh


Total enthalpy	-2134.97010623	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0678633	Eh
Rotational entropy	0.01783792	Eh
Translational entropy	0.02159705	Eh
Final entropy	0.10729828	Eh
Final Gibbs free energy	-2135.07740451	Eh

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