Y_position,_H_group,_Ho_complex

Title:	Y_position,_H_group,_Ho_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438297
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H18HoN7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_H_group,_Ho_complex
C	-0.431773	-0.437225	-4.053545
C	-0.534049	0.932194	-4.281169
C	-0.407615	-0.935005	-2.727219
C	-0.640113	1.807956	-3.173801
C	-0.495283	0.028286	-1.678282
N	-0.619545	1.350155	-1.915475
C	-0.254688	-2.325861	-2.389719
C	-0.144359	-2.731565	-1.079533
C	-0.176593	-1.778123	-0.002360
C	-0.374736	-0.397491	-0.301663
H	-0.494954	1.322130	-5.303688
H	-0.209184	-3.059169	-3.206420
H	-0.010509	-3.793888	-0.833813
C	0.021687	-2.108439	1.361130
N	-0.400924	0.556253	0.648159
C	-0.254638	0.228538	1.936343
C	-0.011479	-1.111301	2.331517
H	0.184175	-1.366838	3.377188
C	-0.603077	3.316435	-3.218718
O	-0.056704	3.891402	-2.230952
C	-0.257109	1.454959	2.817436
O	0.020364	2.553891	2.250932
N	-1.100255	4.007633	-4.253684
N	-0.526642	1.397805	4.130772
C	-2.000151	3.467050	-5.271004
H	-1.477864	3.345284	-6.239342
H	-2.430910	2.508187	-4.946682
H	-2.827653	4.186310	-5.406424
C	-0.899363	5.454584	-4.298147
H	-0.002346	5.725390	-3.721139
H	-0.777785	5.756904	-5.352915
H	-1.780144	5.976267	-3.874795
C	-1.138649	0.265455	4.824545
H	-1.677331	-0.386207	4.120158
H	-0.382174	-0.317113	5.385020
H	-1.872062	0.669016	5.544590
C	-0.351667	2.603624	4.939388
H	-1.323290	3.117615	5.075907
H	0.036029	2.304421	5.929214
H	0.356302	3.285470	4.445510
Ho	-0.556184	3.025649	-0.030001
N	2.359409	3.273682	0.022324
O	3.586257	3.377825	0.057564
O	1.587595	4.235935	0.360143
O	1.782707	2.196481	-0.354679
N	-3.417734	2.588680	-0.621479
O	-4.616619	2.440362	-0.867958
O	-2.710493	3.469517	-1.223660
O	-2.809101	1.874584	0.242284
N	-1.823734	5.504174	0.989816
O	-2.376701	6.534338	1.386075
O	-2.097872	4.358606	1.484351
O	-0.946810	5.521987	0.061962
H	0.218870	-3.151296	1.645025
H	-0.338777	-1.134350	-4.897631

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	1.416866
C1	H55	1.098687
C1	C2	1.391970
C2	H11	1.095045
C2	C4	1.415794
C3	C7	1.439366
C3	C5	1.426844
C4	N6	1.339175
C4	C19	1.509602
C5	N6	1.348718
C5	C10	1.445994
N6	Ho41	2.523154
C7	C8	1.375993
C7	H12	1.098550
C8	H13	1.098556
C8	C9	1.438886
C9	C14	1.416873
C9	C10	1.426530
C10	N15	1.346282
C14	H54	1.098648
C14	C17	1.391774
N15	C16	1.337241
N15	Ho41	2.565526
C16	C21	1.510112
C16	C17	1.417906
C17	H18	1.094078
C19	N23	1.340185
C19	O20	1.266804
O20	Ho41	2.417270
C21	O22	1.267111
C21	N24	1.341926
O22	Ho41	2.399504
N23	C29	1.461507
N23	C25	1.461842
N24	C33	1.462221
N24	C37	1.462353
C25	H28	1.104732
C25	H26	1.106928
C25	H27	1.100071
C29	H32	1.107770
C29	H31	1.103954
C29	H30	1.100415
C33	H36	1.104183
C33	H34	1.100456
C33	H35	1.107146
C37	H40	1.100023
C37	H39	1.104349
C37	H38	1.107644
Ho41	O49	2.544548
Ho41	O53	2.528389
Ho41	O52	2.539062
Ho41	O48	2.502576
Ho41	O45	2.502668
Ho41	O44	2.492547
N42	O45	1.278702
N42	O43	1.231764
N42	O44	1.278964
N46	O49	1.275325
N46	O47	1.232913
N46	O48	1.280112
N50	O53	1.276803
N50	O52	1.277514
N50	O51	1.234517

Solvation input


CPCM Dielectric	-0.09470939Eh
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

Total SCF energy

	Value	Units
Total Energy	-1941.90810403	Eh
Nuclear Repulsion	4665.35217926	Eh
Electronic Energy	-6607.26028328	Eh
One Electron Energy	-11960.55316442	Eh
Two Electron Energy	5353.29288114	Eh
Potential Energy	-3839.61485014	Eh
Kinetic Energy	1897.70674611	Eh
Virial Ratio	2.02329199

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.23462	14.65070	0.41608
y	-117.01631	108.07995	-8.93636
z	-35.17955	32.94878	-2.23077
μ [Debye]			23.43532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1941.90810403	Eh
Dispersion correction	-0.08238432	Eh
Final Single Point Energy	-1941.99048835	Eh
CPCM Dielectric	-0.09470939	Eh
Nuclear Repulsion	4665.35217926	Eh
Zero point vibrational energy	0.37725067	Eh


Total enthalpy	-1941.57529993	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06308271	Eh
Rotational entropy	0.01757957	Eh
Translational entropy	0.02157212	Eh
Final entropy	0.10223441	Eh
Final Gibbs free energy	-1941.67753434	Eh

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