X_position,_F_group,_Ho_complex

Title:	X_position,_F_group,_Ho_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438710
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H16F2HoN7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
X_position,_F_group,_Ho_complex
C	-2.378231	-2.934136	-2.817323
C	-1.597837	-1.966652	-3.442567
C	-2.467845	-2.946721	-1.404631
C	-0.931653	-0.996560	-2.655092
C	-1.738580	-1.952082	-0.688597
N	-1.011727	-1.010237	-1.318564
C	-3.200450	-3.921842	-0.650695
C	-3.171374	-3.942016	0.727605
C	-2.406372	-2.988665	1.476250
C	-1.703682	-1.976611	0.757850
H	-1.479244	-1.986375	-4.530724
C	-2.258398	-3.009373	2.883885
N	-0.949220	-1.054426	1.379086
C	-0.840855	-1.049404	2.712118
C	-1.470522	-2.043682	3.502364
H	-1.320582	-2.086831	4.585109
C	0.057243	0.035402	-3.144118
O	0.985514	0.344854	-2.339607
C	0.105721	0.031165	3.181160
O	0.926758	0.468252	2.320783
N	-0.032231	0.580063	-4.365013
N	0.097794	0.500948	4.437300
C	-1.204469	0.510527	-5.236241
H	-1.033130	-0.188420	-6.077337
H	-2.100852	0.215134	-4.670663
H	-1.378022	1.520286	-5.648724
C	1.035726	1.468331	-4.820696
H	1.968074	1.238199	-4.283895
H	1.174397	1.318076	-5.905530
H	0.756038	2.524334	-4.637439
C	-0.971445	0.299569	5.414756
H	-1.918085	0.038468	4.917836
H	-0.696567	-0.478192	6.153082
H	-1.119569	1.253585	5.950283
C	1.155349	1.424614	4.847518
H	0.803357	2.471397	4.763369
H	1.407727	1.215588	5.901977
H	2.041737	1.284276	4.211218
Ho	0.406681	0.621170	-0.011670
N	2.752546	-1.126318	0.069129
O	3.743019	-1.857273	0.108331
O	2.850789	0.149057	0.070518
O	1.565103	-1.598529	0.023981
N	-2.125598	2.015324	-0.628219
O	-3.161603	2.630202	-0.888867
O	-1.111421	2.042457	-1.409039
O	-2.001117	1.313466	0.429548
N	1.161255	3.469321	0.224238
O	1.464316	4.663206	0.292153
O	0.268278	2.954320	0.977975
O	1.722991	2.676134	-0.606290
H	-2.746811	-3.791818	3.477890
H	-2.898617	-3.697296	-3.409276
F	-3.851667	-4.889244	1.391291
F	-3.907974	-4.849926	-1.312745

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	1.415587
C1	H53	1.097098
C1	C2	1.391391
C2	H11	1.094778
C2	C4	1.415979
C3	C7	1.433873
C3	C5	1.426127
C4	C17	1.510631
C4	N6	1.338994
C5	C10	1.447076
C5	N6	1.346197
N6	Ho39	2.526132
C7	C8	1.378754
C7	F55	1.341730
C8	F54	1.341834
C8	C9	1.433379
C9	C10	1.426228
C9	C12	1.415543
C10	N13	1.343716
C12	C15	1.391339
C12	H52	1.097091
N13	C14	1.337439
N13	Ho39	2.565208
C14	C19	1.511170
C14	C15	1.417589
C15	H16	1.093929
C17	N21	1.339868
C17	O18	1.266762
O18	Ho39	2.414682
C19	N22	1.341136
C19	O20	1.267042
O20	Ho39	2.394619
N21	C27	1.461916
N21	C23	1.462195
N22	C31	1.462616
N22	C35	1.462826
C23	H24	1.106945
C23	H25	1.100290
C23	H26	1.104480
C27	H29	1.103934
C27	H30	1.107678
C27	H28	1.100177
C31	H33	1.107066
C31	H32	1.100559
C31	H34	1.104027
C35	H37	1.104206
C35	H36	1.107580
C35	H38	1.100116
Ho39	O51	2.511797
Ho39	O50	2.538137
Ho39	O43	2.504052
Ho39	O42	2.490644
Ho39	O47	2.543902
Ho39	O46	2.505460
N40	O41	1.231612
N40	O43	1.278688
N40	O42	1.279154
N44	O45	1.232606
N44	O47	1.275528
N44	O46	1.280223
N48	O50	1.277010
N48	O49	1.233621
N48	O51	1.278464

Solvation input


CPCM Dielectric	-0.09049454Eh
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
Ho	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2140.06526672	Eh
Nuclear Repulsion	5092.09145282	Eh
Electronic Energy	-7232.15671953	Eh
One Electron Energy	-13087.17582445	Eh
Two Electron Energy	5855.01910492	Eh
Potential Energy	-4234.71460427	Eh
Kinetic Energy	2094.64933755	Eh
Virial Ratio	2.02168188

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-100.56939	95.82832	-4.74107
y	-95.29121	89.45672	-5.83449
z	0.33856	0.24358	0.58214
μ [Debye]			19.16621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.06526672	Eh
Dispersion correction	-0.08296702	Eh
Final Single Point Energy	-2140.14823374	Eh
CPCM Dielectric	-0.09049454	Eh
Nuclear Repulsion	5092.09145282	Eh
Zero point vibrational energy	0.36134584	Eh


Total enthalpy	-2139.747081	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06639615	Eh
Rotational entropy	0.01780342	Eh
Translational entropy	0.02164585	Eh
Final entropy	0.10584542	Eh
Final Gibbs free energy	-2139.85292642	Eh

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