tetra-F_Yb_complex

Title:	tetra-F_Yb_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467230
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H14F4N7O11Yb
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
tetra-F_Yb_complex
C	-0.482568	-0.414825	-4.047090
C	-0.576677	0.950756	-4.274902
C	-0.445557	-0.948032	-2.732868
C	-0.667330	1.808486	-3.157975
C	-0.519287	0.013942	-1.679032
N	-0.642353	1.335552	-1.905587
C	-0.291446	-2.329291	-2.387034
C	-0.168397	-2.735314	-1.072672
C	-0.189658	-1.793688	0.005263
C	-0.388354	-0.412359	-0.300473
C	0.016981	-2.085401	1.378231
N	-0.411999	0.546626	0.640205
C	-0.258676	0.236872	1.931168
C	-0.008973	-1.091096	2.345429
C	-0.612350	3.318580	-3.191378
O	-0.085254	3.872145	-2.182519
C	-0.259378	1.474139	2.799656
O	-0.006844	2.564060	2.207700
N	-1.064570	4.025678	-4.234246
N	-0.498475	1.431776	4.117726
C	-1.931635	3.509736	-5.292530
H	-1.366188	3.362865	-6.232948
H	-2.415511	2.571046	-4.984184
H	-2.723532	4.257954	-5.472560
C	-0.835725	5.469681	-4.256590
H	0.046662	5.718338	-3.648069
H	-0.674637	5.778989	-5.303807
H	-1.721169	6.001375	-3.856535
C	-1.072328	0.299356	4.844023
H	-1.635625	-0.361680	4.167992
H	-0.287887	-0.271162	5.377963
H	-1.778732	0.702840	5.590110
C	-0.320223	2.653035	4.903257
H	-1.295725	3.155274	5.053795
H	0.094065	2.373382	5.887862
H	0.367402	3.335473	4.382328
Yb	-0.597949	3.001489	-0.034442
N	2.280545	3.269924	0.010226
O	3.505920	3.385101	0.038108
O	1.499541	4.224190	0.347763
O	1.709594	2.186582	-0.359033
N	-3.412452	2.515261	-0.663000
O	-4.601850	2.347610	-0.936435
O	-2.710450	3.423807	-1.231244
O	-2.802455	1.797154	0.195810
N	-1.904005	5.398484	1.011061
O	-2.471194	6.413835	1.421503
O	-2.169064	4.238913	1.475852
O	-1.015984	5.442144	0.093029
F	0.262617	-3.344851	1.755445
F	-0.390667	-1.238012	-5.095930
F	-0.011543	-4.040203	-0.818311
F	-0.244156	-3.257673	-3.349958
H	0.200087	-1.363002	3.384455
H	-0.538369	1.321134	-5.304390

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	1.418753
C1	F51	1.336468
C1	C2	1.387648
C2	H55	1.094757
C2	C4	1.411186
C3	C7	1.432211
C3	C5	1.428776
C4	N6	1.338942
C4	C15	1.511464
C5	N6	1.346523
C5	C10	1.448896
N6	Yb37	2.505694
C7	C8	1.381138
C7	F53	1.338414
C8	F52	1.338670
C8	C9	1.431452
C9	C11	1.418745
C9	C10	1.428644
C10	N12	1.343535
C11	F50	1.337476
C11	C14	1.387367
N12	C13	1.336428
N12	Yb37	2.552661
C13	C17	1.511655
C13	C14	1.413316
C14	H54	1.094173
C15	N19	1.338680
C15	O16	1.265725
O16	Yb37	2.373843
C17	N20	1.340250
C17	O18	1.265746
O18	Yb37	2.359650
N19	C25	1.462195
N19	C21	1.462177
N20	C33	1.462979
N20	C29	1.462597
C21	H24	1.104238
C21	H22	1.107108
C21	H23	1.100160
C25	H28	1.107589
C25	H27	1.103759
C25	H26	1.100334
C29	H30	1.100586
C29	H32	1.103835
C29	H31	1.107217
C33	H36	1.099962
C33	H35	1.104213
C33	H34	1.107479
Yb37	O45	2.522555
Yb37	N42	2.924539
Yb37	N46	2.923088
Yb37	O49	2.479476
Yb37	O48	2.506114
Yb37	O44	2.464416
Yb37	O41	2.468641
Yb37	O40	2.457752
Yb37	N38	2.891328
N38	O41	1.279049
N38	O39	1.231092
N38	O40	1.278484
N42	O43	1.231885
N42	O45	1.274884
N42	O44	1.281079
N46	O49	1.277995
N46	O48	1.277064
N46	O47	1.233330

Solvation input


CPCM Dielectric	-0.08767206Eh
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
Yb	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2339.96802641	Eh
Nuclear Repulsion	5580.37215187	Eh
Electronic Energy	-7920.34017828	Eh
One Electron Energy	-14339.81712441	Eh
Two Electron Energy	6419.47694613	Eh
Potential Energy	-4632.48984409	Eh
Kinetic Energy	2292.52181768	Eh
Virial Ratio	2.02069608

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.32706	8.62146	0.29440
y	-148.35403	142.35616	-5.99787
z	-44.98539	43.63794	-1.34745
μ [Debye]			15.64326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2339.96802641	Eh
Dispersion correction	-0.08368886	Eh
Final Single Point Energy	-2340.05171527	Eh
CPCM Dielectric	-0.08767206	Eh
Nuclear Repulsion	5580.37215187	Eh
Zero point vibrational energy	0.34505945	Eh


Total enthalpy	-2339.66502289	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06986104	Eh
Rotational entropy	0.01795962	Eh
Translational entropy	0.02173126	Eh
Final entropy	0.10955191	Eh
Final Gibbs free energy	-2339.77457481	Eh

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