hexa-F_Yb_complex

Title:	hexa-F_Yb_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467245
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H12F6N7O11Yb
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
hexa-F_Yb_complex
C	-0.384955	-0.466922	-4.063647
C	-0.491725	0.911911	-4.271026
C	-0.347471	-0.984998	-2.748800
C	-0.620018	1.782546	-3.167280
C	-0.433412	-0.022825	-1.695668
N	-0.578148	1.293866	-1.922045
C	-0.173472	-2.365911	-2.401130
C	-0.037999	-2.768049	-1.087531
C	-0.066098	-1.823001	-0.009766
C	-0.290113	-0.445938	-0.317822
C	0.165747	-2.117200	1.353665
N	-0.326958	0.511469	0.619301
C	-0.173345	0.226633	1.914517
C	0.132020	-1.096118	2.308776
C	-0.586423	3.292997	-3.190100
O	0.060642	3.825674	-2.242767
C	-0.216895	1.470145	2.771226
O	0.167834	2.531470	2.200683
N	-1.205255	4.005213	-4.135165
N	-0.662590	1.454537	4.032041
C	-2.237683	3.486546	-5.029008
H	-1.899951	3.524786	-6.080159
H	-2.521997	2.459424	-4.755490
H	-3.132016	4.126607	-4.916883
C	-1.041608	5.458440	-4.134610
H	-0.064427	5.723434	-3.703424
H	-1.108729	5.814284	-5.176796
H	-1.846620	5.930023	-3.537957
C	-1.446681	0.377139	4.632917
H	-1.767515	-0.351610	3.873846
H	-0.874837	-0.126343	5.432887
H	-2.353631	0.829584	5.073531
C	-0.574326	2.682296	4.822514
H	-1.520091	3.252885	4.744712
H	-0.409030	2.401584	5.877048
H	0.258621	3.302644	4.458822
Yb	-0.430530	3.005657	-0.051634
N	2.444296	3.144305	-0.037541
O	3.671917	3.204596	-0.015843
O	1.706756	4.132614	0.304276
O	1.822043	2.087735	-0.404668
N	-3.273015	2.610173	-0.534556
O	-4.479313	2.485039	-0.739890
O	-2.559362	3.453185	-1.185897
O	-2.651036	1.911862	0.333122
N	-1.583419	5.500226	0.925312
O	-2.099583	6.550830	1.310564
O	-1.853483	4.373293	1.465767
O	-0.747003	5.466673	-0.039542
F	0.451420	-3.352474	1.756707
F	-0.270880	-1.260123	-5.124355
F	0.437630	-1.402898	3.571077
F	0.138240	-4.067744	-0.827789
F	-0.118982	-3.290783	-3.364807
F	-0.421944	1.371544	-5.521852

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	1.413729
C1	F51	1.329392
C1	C2	1.398423
C2	C4	1.411637
C2	F55	1.334428
C3	C5	1.429073
C3	C7	1.434598
C4	N6	1.338347
C4	C15	1.510997
C5	C10	1.448454
C5	N6	1.343827
N6	Yb37	2.539775
C7	C8	1.380438
C7	F54	1.336799
C8	F53	1.337061
C8	C9	1.433695
C9	C11	1.413948
C9	C10	1.428770
C10	N12	1.340218
C11	F50	1.330396
C11	C14	1.398565
N12	C13	1.335033
N12	Yb37	2.584928
C13	C17	1.510685
C13	C14	1.413633
C14	F52	1.334509
C15	N19	1.335422
C15	O16	1.264863
O16	Yb37	2.390553
C17	O18	1.264890
C17	N20	1.337364
O18	Yb37	2.378198
N19	C25	1.462412
N19	C21	1.460780
N20	C33	1.462884
N20	C29	1.461724
C21	H22	1.104737
C21	H24	1.105478
C21	H23	1.100285
C25	H28	1.107443
C25	H27	1.103305
C25	H26	1.100466
C29	H31	1.104741
C29	H32	1.105172
C29	H30	1.100090
C33	H34	1.107292
C33	H35	1.103705
C33	H36	1.100411
Yb37	N38	2.878202
Yb37	O41	2.457905
Yb37	O40	2.442273
Yb37	O45	2.505009
Yb37	N42	2.910213
Yb37	N46	2.916582
Yb37	O49	2.481310
Yb37	O48	2.489524
Yb37	O44	2.453316
N38	O39	1.229292
N38	O41	1.279969
N38	O40	1.279671
N42	O45	1.275681
N42	O43	1.230031
N42	O44	1.282269
N46	O49	1.277365
N46	O48	1.278673
N46	O47	1.232320

Solvation input


CPCM Dielectric	-0.07573596Eh
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	-2538.10767087	Eh
Nuclear Repulsion	6108.90943399	Eh
Electronic Energy	-8647.01710486	Eh
One Electron Energy	-15669.90237765	Eh
Two Electron Energy	7022.88527279	Eh
Potential Energy	-5027.56109242	Eh
Kinetic Energy	2489.45342154	Eh
Virial Ratio	2.01954415

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.53055	19.60378	-0.92677
y	-153.49707	147.60358	-5.89349
z	-44.79732	43.52310	-1.27422
μ [Debye]			15.50617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2538.10767087	Eh
Dispersion correction	-0.08476141	Eh
Final Single Point Energy	-2538.19243228	Eh
CPCM Dielectric	-0.07573596	Eh
Nuclear Repulsion	6108.90943399	Eh
Zero point vibrational energy	0.32935829	Eh


Total enthalpy	-2537.81968692	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0728609	Eh
Rotational entropy	0.01808041	Eh
Translational entropy	0.02179733	Eh
Final entropy	0.11273864	Eh
Final Gibbs free energy	-2537.93242556	Eh

Report data

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