Y_position,_H_group,_Tm_complex

Title:	Y_position,_H_group,_Tm_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438293
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H18N7O11Tm
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_H_group,_Tm_complex
C	-0.456953	-0.432539	-4.047245
C	-0.547801	0.938104	-4.273710
C	-0.439648	-0.932398	-2.721660
C	-0.652258	1.814658	-3.166438
C	-0.524453	0.030818	-1.673049
N	-0.640955	1.353264	-1.909298
C	-0.294004	-2.323936	-2.383078
C	-0.183389	-2.729237	-1.072590
C	-0.208228	-1.774733	0.004086
C	-0.403927	-0.394499	-0.296737
H	-0.501324	1.326452	-5.296134
H	-0.252770	-3.058318	-3.199026
H	-0.053526	-3.792011	-0.826699
C	-0.003410	-2.101822	1.367398
N	-0.422401	0.561099	0.650926
C	-0.264594	0.238428	1.938969
C	-0.023683	-1.101626	2.335370
H	0.180146	-1.356668	3.379467
C	-0.604773	3.323635	-3.202798
O	-0.090351	3.890676	-2.193287
C	-0.249552	1.472541	2.809770
O	0.006521	2.566843	2.224608
N	-1.056016	4.025273	-4.251933
N	-0.477563	1.428767	4.131379
C	-1.920127	3.500248	-5.307776
H	-1.357922	3.364907	-6.251786
H	-2.384849	2.551679	-5.000589
H	-2.725468	4.236086	-5.480964
C	-0.838497	5.470406	-4.279921
H	0.041432	5.728249	-3.671520
H	-0.678255	5.777683	-5.328005
H	-1.727575	5.998882	-3.883140
C	-1.065843	0.303517	4.856277
H	-1.627739	-0.354808	4.176686
H	-0.290742	-0.273943	5.396409
H	-1.774635	0.714166	5.596600
C	-0.278441	2.644396	4.919747
H	-1.242839	3.169063	5.066717
H	0.125246	2.355568	5.906121
H	0.426213	3.313132	4.403485
Tm	-0.600619	2.998044	-0.032917
N	2.293215	3.279523	-0.000018
O	3.519418	3.398788	0.022352
O	1.512310	4.233503	0.337149
O	1.725703	2.192792	-0.362348
N	-3.428914	2.533557	-0.696589
O	-4.617588	2.374645	-0.984666
O	-2.722172	3.453451	-1.238327
O	-2.829911	1.793968	0.150614
N	-1.933158	5.379811	1.062968
O	-2.507652	6.385440	1.489652
O	-2.208732	4.209917	1.492338
O	-1.027908	5.449065	0.163605
H	0.191024	-3.144630	1.653366
H	-0.366317	-1.128713	-4.892353

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	1.416804
C1	H55	1.098672
C1	C2	1.392193
C2	H11	1.094680
C2	C4	1.416089
C3	C7	1.439524
C3	C5	1.426381
C4	N6	1.339184
C4	C19	1.510162
C5	N6	1.348425
C5	C10	1.445564
N6	Tm41	2.495543
C7	C8	1.376184
C7	H12	1.098539
C8	H13	1.098551
C8	C9	1.439071
C9	C14	1.416883
C9	C10	1.426127
C10	N15	1.345947
C14	H54	1.098650
C14	C17	1.392039
N15	C16	1.337189
N15	Tm41	2.537342
C16	C21	1.510482
C16	C17	1.418068
C17	H18	1.093952
C19	N23	1.340373
C19	O20	1.266996
O20	Tm41	2.392564
C21	N24	1.341848
C21	O22	1.267077
O22	Tm41	2.377177
N23	C29	1.461680
N23	C25	1.461897
N24	C37	1.462507
N24	C33	1.462101
C25	H28	1.104548
C25	H26	1.107044
C25	H27	1.100052
C29	H32	1.107782
C29	H31	1.103892
C29	H30	1.100413
C33	H34	1.100438
C33	H36	1.104127
C33	H35	1.107242
C37	H40	1.100123
C37	H39	1.104228
C37	H38	1.107673
Tm41	O49	2.540320
Tm41	O53	2.495737
Tm41	O52	2.526077
Tm41	O48	2.482216
Tm41	O45	2.483693
Tm41	O44	2.475435
N42	O45	1.278412
N42	O43	1.232192
N42	O44	1.278113
N46	O47	1.233364
N46	O49	1.274186
N46	O48	1.280300
N50	O53	1.277939
N50	O52	1.276304
N50	O51	1.234258

Solvation input


CPCM Dielectric	-0.09479192Eh
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
Tm	2.4000

Total SCF energy

	Value	Units
Total Energy	-1943.07192373	Eh
Nuclear Repulsion	4682.24161566	Eh
Electronic Energy	-6625.31353938	Eh
One Electron Energy	-11996.29047052	Eh
Two Electron Energy	5370.97693113	Eh
Potential Energy	-3841.39314496	Eh
Kinetic Energy	1898.32122124	Eh
Virial Ratio	2.02357383

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.88491	11.56089	0.67598
y	-117.15676	108.42766	-8.72910
z	-35.64448	33.44229	-2.20219
μ [Debye]			22.94720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.07192373	Eh
Dispersion correction	-0.08246097	Eh
Final Single Point Energy	-1943.1543847	Eh
CPCM Dielectric	-0.09479192	Eh
Nuclear Repulsion	4682.24161566	Eh
Zero point vibrational energy	0.37753971	Eh


Total enthalpy	-1942.73903877	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0626864	Eh
Rotational entropy	0.01756801	Eh
Translational entropy	0.02158052	Eh
Final entropy	0.10183494	Eh
Final Gibbs free energy	-1942.8408737	Eh

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