Y_position,_H_group,_Yb_complex

Title:	Y_position,_H_group,_Yb_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438291
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H18N7O11Yb
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_H_group,_Yb_complex
C	-0.463635	-0.433138	-4.047916
C	-0.553986	0.937871	-4.272959
C	-0.445888	-0.934113	-2.722823
C	-0.658357	1.813673	-3.165072
C	-0.531173	0.028355	-1.673671
N	-0.648232	1.351127	-1.908055
C	-0.298662	-2.325714	-2.384859
C	-0.186264	-2.731492	-1.074612
C	-0.210907	-1.777412	0.002505
C	-0.409127	-0.397557	-0.297727
H	-0.507079	1.326651	-5.295115
H	-0.257211	-3.059801	-3.201060
H	-0.054738	-3.794237	-0.829494
C	-0.002831	-2.103861	1.365482
N	-0.428152	0.558364	0.649369
C	-0.267672	0.236318	1.937337
C	-0.022746	-1.103304	2.333227
H	0.183986	-1.358464	3.376656
C	-0.607301	3.322596	-3.197795
O	-0.099916	3.884975	-2.182129
C	-0.256134	1.472037	2.805966
O	-0.017224	2.567329	2.215767
N	-1.046943	4.029943	-4.248089
N	-0.469864	1.430513	4.130305
C	-1.900009	3.511540	-5.316006
H	-1.325979	3.374058	-6.252648
H	-2.374449	2.565250	-5.016664
H	-2.698628	4.252213	-5.499120
C	-0.824904	5.474575	-4.267788
H	0.050412	5.727141	-3.650592
H	-0.654840	5.785926	-5.313097
H	-1.715791	6.003865	-3.876173
C	-1.039667	0.302196	4.865079
H	-1.606874	-0.360866	4.194537
H	-0.252869	-0.269455	5.394455
H	-1.740500	0.708534	5.615260
C	-0.274214	2.650990	4.912095
H	-1.241457	3.169051	5.063932
H	0.138940	2.369368	5.896607
H	0.421629	3.322861	4.387961
Yb	-0.614310	2.990549	-0.035480
N	2.266506	3.283998	0.016285
O	3.492122	3.406420	0.047015
O	1.480207	4.234054	0.351476
O	1.703857	2.197126	-0.353427
N	-3.434632	2.522446	-0.681970
O	-4.625309	2.362588	-0.960139
O	-2.730191	3.437333	-1.234899
O	-2.829619	1.788865	0.166438
N	-1.943099	5.375404	1.031975
O	-2.519921	6.383761	1.448932
O	-2.206857	4.210087	1.481445
O	-1.047426	5.435052	0.123028
H	0.194515	-3.146092	1.651526
H	-0.372842	-1.128325	-4.893820

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	1.416744
C1	H55	1.098673
C1	C2	1.392291
C2	H11	1.094602
C2	C4	1.416099
C3	C7	1.439600
C3	C5	1.426302
C4	N6	1.339456
C4	C19	1.510141
C5	N6	1.348467
C5	C10	1.445517
N6	Yb41	2.489055
C7	C8	1.376240
C7	H12	1.098538
C8	H13	1.098549
C8	C9	1.439117
C9	C14	1.416888
C9	C10	1.425984
C10	N15	1.345785
C14	H54	1.098641
C14	C17	1.392136
N15	C16	1.337284
N15	Yb41	2.533613
C16	C21	1.510513
C16	C17	1.418205
C17	H18	1.093887
C19	N23	1.340426
C19	O20	1.266999
O20	Yb41	2.381743
C21	N24	1.342117
C21	O22	1.266916
O22	Yb41	2.367222
N23	C29	1.461729
N23	C25	1.461817
N24	C37	1.462545
N24	C33	1.462076
C25	H28	1.104500
C25	H26	1.107118
C25	H27	1.100074
C29	H32	1.107786
C29	H31	1.103871
C29	H30	1.100408
C33	H34	1.100455
C33	H36	1.104106
C33	H35	1.107283
C37	H40	1.100148
C37	H39	1.104206
C37	H38	1.107701
Yb41	O49	2.528321
Yb41	N46	2.931090
Yb41	N50	2.931326
Yb41	O53	2.487631
Yb41	O52	2.514864
Yb41	O48	2.472888
Yb41	O45	2.470730
Yb41	O44	2.466382
Yb41	N42	2.896186
N42	O45	1.278496
N42	O43	1.232098
N42	O44	1.277977
N46	O47	1.233144
N46	O49	1.274354
N46	O48	1.280229
N50	O53	1.277487
N50	O52	1.276540
N50	O51	1.234245

Solvation input


CPCM Dielectric	-0.09471873Eh
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
Yb	2.4000

Total SCF energy

	Value	Units
Total Energy	-1943.65321564	Eh
Nuclear Repulsion	4687.75417588	Eh
Electronic Energy	-6631.40739151	Eh
One Electron Energy	-12008.30746174	Eh
Two Electron Energy	5376.90007022	Eh
Potential Energy	-3842.27478857	Eh
Kinetic Energy	1898.62157293	Eh
Virial Ratio	2.02371807

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.89832	10.64708	0.74875
y	-118.73261	110.02630	-8.70632
z	-36.08836	33.87041	-2.21795
μ [Debye]			22.91567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.65321564	Eh
Dispersion correction	-0.08260373	Eh
Final Single Point Energy	-1943.73581937	Eh
CPCM Dielectric	-0.09471873	Eh
Nuclear Repulsion	4687.75417588	Eh
Zero point vibrational energy	0.37762512	Eh


Total enthalpy	-1943.32042709	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06255585	Eh
Rotational entropy	0.01756488	Eh
Translational entropy	0.02158908	Eh
Final entropy	0.10170981	Eh
Final Gibbs free energy	-1943.4221369	Eh

Report data

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