Y_position,_F_group,_Ho_complex

Title:	Y_position,_F_group,_Ho_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445911
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
Y_position,_F_group,_Ho_complex
C	-0.436724	-0.422265	-4.032583
C	-0.537380	0.939684	-4.283011
C	-0.406074	-0.947234	-2.716968
C	-0.640850	1.805127	-3.171183
C	-0.493668	0.025528	-1.678493
N	-0.620049	1.347510	-1.913259
C	-0.247324	-2.336701	-2.393105
C	-0.135607	-2.742601	-1.082410
C	-0.175167	-1.782968	-0.016008
C	-0.373210	-0.400279	-0.301422
H	-0.494899	1.305970	-5.314328
H	-0.200424	-3.069737	-3.207769
H	0.000712	-3.803561	-0.839552
C	0.015703	-2.084383	1.354954
N	-0.403875	0.554817	0.646710
C	-0.258783	0.227712	1.934671
C	-0.015879	-1.106242	2.339214
H	0.181432	-1.386775	3.378292
C	-0.600559	3.315198	-3.219811
O	-0.040552	3.884717	-2.237846
C	-0.262764	1.453668	2.819413
O	0.014461	2.550471	2.251219
N	-1.108718	4.004436	-4.249232
N	-0.532804	1.393588	4.131547
C	-2.017805	3.462496	-5.257972
H	-1.502734	3.338109	-6.229833
H	-2.448893	2.505588	-4.928201
H	-2.844712	4.183056	-5.388731
C	-0.907538	5.451528	-4.296777
H	-0.007052	5.722707	-3.725493
H	-0.792547	5.751929	-5.352771
H	-1.786191	5.972695	-3.868718
C	-1.138582	0.257388	4.825071
H	-1.685282	-0.390270	4.123057
H	-0.376467	-0.327288	5.375682
H	-1.864747	0.657391	5.554055
C	-0.360692	2.599609	4.941043
H	-1.334611	3.108371	5.079921
H	0.030413	2.300444	5.929459
H	0.343250	3.284825	4.446193
Ho	-0.551679	3.032289	-0.030510
N	2.361658	3.269422	0.031088
O	3.588168	3.370161	0.069345
O	1.591139	4.234217	0.366058
O	1.782381	2.193470	-0.346439
N	-3.406537	2.595879	-0.639988
O	-4.601380	2.443421	-0.900196
O	-2.694942	3.479330	-1.234252
O	-2.804480	1.883978	0.230413
N	-1.810794	5.514557	0.974202
O	-2.363707	6.546335	1.364415
O	-2.082508	4.371567	1.477318
O	-0.935815	5.526101	0.044169
F	-0.328439	-1.270913	-5.063831
F	0.253835	-3.356635	1.705282

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	1.416819
C1	F54	1.339926
C1	C2	1.388435
C2	H11	1.095256
C2	C4	1.412749
C3	C5	1.425612
C3	C7	1.435516
C4	N6	1.338738
C4	C19	1.511391
C5	C10	1.446425
C5	N6	1.348601
N6	Ho41	2.527429
C7	C8	1.376647
C7	H12	1.096913
C8	H13	1.096904
C8	C9	1.435156
C9	C14	1.416622
C9	C10	1.425662
C10	N15	1.346144
C14	F55	1.340918
C14	C17	1.387993
N15	C16	1.336747
N15	Ho41	2.572614
C16	C21	1.511870
C16	C17	1.414953
C17	H18	1.094218
C19	N23	1.339023
C19	O20	1.265786
O20	Ho41	2.420788
C21	O22	1.265968
C21	N24	1.340980
O22	Ho41	2.399781
N23	C29	1.461783
N23	C25	1.462086
N24	C33	1.462495
N24	C37	1.462666
C25	H28	1.104572
C25	H26	1.106926
C25	H27	1.100118
C29	H32	1.107646
C29	H31	1.103896
C29	H30	1.100354
C33	H36	1.103964
C33	H34	1.100530
C33	H35	1.107176
C37	H40	1.099969
C37	H39	1.104278
C37	H38	1.107540
Ho41	O49	2.542009
Ho41	O53	2.524329
Ho41	O52	2.531926
Ho41	O48	2.498483
Ho41	O45	2.500253
Ho41	O44	2.488688
N42	O45	1.278969
N42	O43	1.231235
N42	O44	1.279349
N46	O49	1.275490
N46	O47	1.232315
N46	O48	1.280626
N50	O53	1.276982
N50	O52	1.278038
N50	O51	1.233914

Solvation input


CPCM Dielectric	-0.08931085Eh
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	-2140.07362237	Eh
Nuclear Repulsion	5095.44019002	Eh
Electronic Energy	-7235.51381239	Eh
One Electron Energy	-13093.79020955	Eh
Two Electron Energy	5858.27639716	Eh
Potential Energy	-4234.74544331	Eh
Kinetic Energy	2094.67182094	Eh
Virial Ratio	2.02167490

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.11596	13.29197	0.17601
y	-129.35140	121.65439	-7.69701
z	-38.85151	37.06208	-1.78942
μ [Debye]			20.09098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.07362237	Eh
Dispersion correction	-0.08288839	Eh
Final Single Point Energy	-2140.15651076	Eh
CPCM Dielectric	-0.08931085	Eh
Nuclear Repulsion	5095.44019002	Eh
Zero point vibrational energy	0.36113948	Eh


Total enthalpy	-2139.75555061	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06665208	Eh
Rotational entropy	0.01778919	Eh
Translational entropy	0.02164585	Eh
Final entropy	0.10608712	Eh
Final Gibbs free energy	-2139.86163773	Eh

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