Y_position,_H_group,_Er_complex

Title:	Y_position,_H_group,_Er_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438295
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H18ErN7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_H_group,_Er_complex
C	-0.446882	-0.434536	-4.049725
C	-0.542441	0.935577	-4.276754
C	-0.426481	-0.933356	-2.723768
C	-0.647408	1.811818	-3.169467
C	-0.512422	0.029907	-1.674957
N	-0.632251	1.352158	-1.911714
C	-0.277637	-2.324634	-2.385863
C	-0.166859	-2.730217	-1.075582
C	-0.194734	-1.776241	0.001352
C	-0.391624	-0.395748	-0.298524
H	-0.499205	1.324586	-5.299240
H	-0.234691	-3.058486	-3.202206
H	-0.035175	-3.792818	-0.829896
C	0.007777	-2.105029	1.364585
N	-0.413351	0.558840	0.650346
C	-0.260188	0.233624	1.938355
C	-0.017876	-1.106384	2.333839
H	0.182695	-1.361939	3.378488
C	-0.603515	3.320549	-3.210165
O	-0.074284	3.891190	-2.210504
C	-0.252872	1.464065	2.814194
O	0.011571	2.560806	2.237389
N	-1.074707	4.017406	-4.253619
N	-0.498190	1.413811	4.132545
C	-1.956610	3.485812	-5.291274
H	-1.413396	3.356596	-6.247122
H	-2.405899	2.532644	-4.975559
H	-2.772219	4.214452	-5.446525
C	-0.862813	5.463098	-4.289969
H	0.026855	5.725764	-3.697969
H	-0.722131	5.767669	-5.341660
H	-1.746508	5.989865	-3.879139
C	-1.096215	0.285026	4.843942
H	-1.648309	-0.370334	4.153528
H	-0.328669	-0.294597	5.392401
H	-1.815544	0.692078	5.576082
C	-0.309412	2.624958	4.930177
H	-1.277051	3.144633	5.073467
H	0.088021	2.331356	5.917742
H	0.396217	3.299846	4.423443
Er	-0.582012	3.011572	-0.031063
N	2.321942	3.277625	0.011784
O	3.548468	3.390176	0.040581
O	1.545001	4.235580	0.348534
O	1.750521	2.195056	-0.357037
N	-3.423981	2.557763	-0.666925
O	-4.616503	2.401277	-0.938975
O	-2.717181	3.462269	-1.233689
O	-2.821188	1.829856	0.188539
N	-1.887051	5.437889	1.028602
O	-2.453061	6.454517	1.440586
O	-2.161321	4.278652	1.488464
O	-0.994024	5.484167	0.116410
H	0.203850	-3.147862	1.649324
H	-0.355273	-1.131187	-4.894348

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	1.416827
C1	H55	1.098682
C1	C2	1.392079
C2	H11	1.094840
C2	C4	1.415945
C3	C7	1.439440
C3	C5	1.426627
C4	N6	1.339201
C4	C19	1.509918
C5	N6	1.348614
C5	C10	1.445802
N6	Er41	2.508591
C7	C8	1.376083
C7	H12	1.098544
C8	H13	1.098555
C8	C9	1.438970
C9	C14	1.416869
C9	C10	1.426342
C10	N15	1.346129
C14	H54	1.098645
C14	C17	1.391906
N15	C16	1.337233
N15	Er41	2.551207
C16	C21	1.510342
C16	C17	1.418007
C17	H18	1.093997
C19	N23	1.340309
C19	O20	1.266901
O20	Er41	2.404471
C21	N24	1.341922
C21	O22	1.267073
O22	Er41	2.387762
N23	C29	1.461590
N23	C25	1.461873
N24	C37	1.462440
N24	C33	1.462147
C25	H28	1.104643
C25	H26	1.106989
C25	H27	1.100030
C29	H32	1.107782
C29	H31	1.103906
C29	H30	1.100439
C33	H34	1.100444
C33	H36	1.104153
C33	H35	1.107202
C37	H40	1.100075
C37	H39	1.104282
C37	H38	1.107664
Er41	O49	2.541375
Er41	O53	2.511021
Er41	O52	2.531535
Er41	O48	2.491663
Er41	O45	2.492723
Er41	O44	2.483239
N42	O45	1.278478
N42	O43	1.232016
N42	O44	1.278560
N46	O47	1.233129
N46	O49	1.274765
N46	O48	1.280203
N50	O53	1.277393
N50	O52	1.276921
N50	O51	1.234354

Solvation input


CPCM Dielectric	-0.09471568Eh
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
Er	2.4000

Total SCF energy

	Value	Units
Total Energy	-1942.48962147	Eh
Nuclear Repulsion	4674.28874858	Eh
Electronic Energy	-6616.77837005	Eh
One Electron Energy	-11979.41507628	Eh
Two Electron Energy	5362.63670623	Eh
Potential Energy	-3840.48981625	Eh
Kinetic Energy	1898.00019478	Eh
Virial Ratio	2.02344016

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.29046	12.85278	0.56231
y	-117.28690	108.46447	-8.82243
z	-35.53453	33.32627	-2.20826
μ [Debye]			23.16078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1942.48962147	Eh
Dispersion correction	-0.08228861	Eh
Final Single Point Energy	-1942.57191008	Eh
CPCM Dielectric	-0.09471568	Eh
Nuclear Repulsion	4674.28874858	Eh
Zero point vibrational energy	0.37738768	Eh


Total enthalpy	-1942.15664701	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06290804	Eh
Rotational entropy	0.01757353	Eh
Translational entropy	0.02157701	Eh
Final entropy	0.10205859	Eh
Final Gibbs free energy	-1942.2587056	Eh

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