tetra-F_Pm_complex

Title:	tetra-F_Pm_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467176
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H14F4N7O11Pm
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
tetra-F_Pm_complex
C	-0.418515	-0.431381	-4.063570
C	-0.541709	0.929210	-4.301302
C	-0.357143	-0.952758	-2.744838
C	-0.623116	1.790987	-3.187468
C	-0.428033	0.014333	-1.692989
N	-0.562036	1.334229	-1.930867
C	-0.193659	-2.332412	-2.399718
C	-0.073742	-2.737287	-1.085637
C	-0.108493	-1.796065	-0.008438
C	-0.303938	-0.411566	-0.310718
C	0.073183	-2.100735	1.365527
N	-0.347089	0.540174	0.639895
C	-0.227584	0.212360	1.930528
C	0.017733	-1.116998	2.340677
C	-0.608117	3.300654	-3.260200
O	0.022992	3.894382	-2.337762
C	-0.261992	1.420131	2.839043
O	0.089869	2.521635	2.324537
N	-1.214456	3.961057	-4.253931
N	-0.640109	1.330780	4.122011
C	-2.183244	3.382073	-5.183786
H	-1.739759	3.262319	-6.190788
H	-2.561176	2.416358	-4.815782
H	-3.038172	4.077748	-5.257157
C	-1.051776	5.411482	-4.339184
H	-0.123730	5.713079	-3.831109
H	-1.012660	5.695261	-5.405358
H	-1.914139	5.918339	-3.863729
C	-1.331012	0.193280	4.729523
H	-1.810665	-0.435590	3.964386
H	-0.637623	-0.410452	5.346047
H	-2.123094	0.594364	5.385993
C	-0.506984	2.508343	4.979137
H	-1.480320	3.030062	5.062368
H	-0.195452	2.171955	5.983775
H	0.242812	3.195032	4.559226
Pm	-0.427897	3.125734	-0.012584
N	2.571050	3.241734	0.041932
O	3.800188	3.287354	0.086414
O	1.846282	4.243402	0.376911
O	1.948889	2.191572	-0.341474
N	-3.378805	2.726532	-0.510758
O	-4.587710	2.593991	-0.706828
O	-2.673370	3.547369	-1.195897
O	-2.761083	2.053078	0.381228
N	-1.582139	5.765763	0.918886
O	-2.085636	6.833923	1.274840
O	-1.868859	4.661604	1.498154
O	-0.748390	5.702513	-0.047353
F	0.316625	-3.362556	1.735402
F	-0.329795	-1.262662	-5.106239
F	0.087140	-4.041703	-0.830948
F	-0.140552	-3.261436	-3.361738
H	0.198987	-1.391969	3.384749
H	-0.535761	1.298365	-5.332820

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	1.419385
C1	F51	1.336435
C1	C2	1.386687
C2	H55	1.095600
C2	C4	1.410643
C3	C5	1.430621
C3	C7	1.431531
C4	N6	1.338434
C4	C15	1.511492
C5	C10	1.451710
C5	N6	1.347838
N6	Pm37	2.628173
C7	C8	1.380258
C7	F53	1.338428
C8	F52	1.338750
C8	C9	1.430896
C9	C11	1.419017
C9	C10	1.430528
C10	N12	1.345859
C11	F50	1.337260
C11	C14	1.386265
N12	C13	1.336966
N12	Pm37	2.667842
C13	C17	1.511719
C13	C14	1.412655
C14	H54	1.094782
C15	N19	1.338387
C15	O16	1.265584
O16	Pm37	2.490095
C17	O18	1.265636
C17	N20	1.340508
O18	Pm37	2.468836
N19	C25	1.462007
N19	C21	1.462328
N20	C33	1.462546
N20	C29	1.462985
C21	H24	1.104649
C21	H22	1.106830
C21	H23	1.100393
C25	H28	1.107534
C25	H27	1.103987
C25	H26	1.100168
C29	H31	1.106970
C29	H32	1.104181
C29	H30	1.100445
C33	H35	1.104313
C33	H36	1.100028
C33	H34	1.107475
Pm37	O40	2.563743
Pm37	O41	2.574867
Pm37	O49	2.596866
Pm37	O48	2.591833
Pm37	O44	2.572966
Pm37	O45	2.597968
N38	O40	1.280952
N38	O41	1.279424
N38	O39	1.230788
N42	O45	1.277012
N42	O43	1.231853
N42	O44	1.280948
N46	O49	1.277793
N46	O48	1.279424
N46	O47	1.233361

Solvation input


CPCM Dielectric	-0.08761712Eh
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
Pm	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2334.67363659	Eh
Nuclear Repulsion	5498.82236874	Eh
Electronic Energy	-7833.49600533	Eh
One Electron Energy	-14167.66531485	Eh
Two Electron Energy	6334.16930952	Eh
Potential Energy	-4624.46646503	Eh
Kinetic Energy	2289.79282843	Eh
Virial Ratio	2.01960038

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.02402	20.39566	-0.62836
y	-130.45767	123.86272	-6.59495
z	-38.26480	36.86994	-1.39486
μ [Debye]			17.20815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2334.67363659	Eh
Dispersion correction	-0.08281971	Eh
Final Single Point Energy	-2334.7564563	Eh
CPCM Dielectric	-0.08761712	Eh
Nuclear Repulsion	5498.82236874	Eh
Zero point vibrational energy	0.34411891	Eh


Total enthalpy	-2334.37027068	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.07102463	Eh
Rotational entropy	0.01800041	Eh
Translational entropy	0.02167754	Eh
Final entropy	0.11070258	Eh
Final Gibbs free energy	-2334.48097327	Eh

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