Y_position,_H_group,_Nd_complex

Title:	Y_position,_H_group,_Nd_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445933
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H18N7NdO11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_H_group,_Nd_complex
C	-0.400721	-0.450793	-4.062840
C	-0.522481	0.914230	-4.301116
C	-0.354504	-0.936508	-2.732579
C	-0.615442	1.796523	-3.198237
C	-0.434109	0.032742	-1.686185
N	-0.564428	1.353334	-1.935386
C	-0.195333	-2.326175	-2.396334
C	-0.082661	-2.730518	-1.086896
C	-0.120804	-1.776609	-0.011192
C	-0.316148	-0.392851	-0.306224
H	-0.511184	1.299150	-5.326703
H	-0.151421	-3.059142	-3.213438
H	0.052437	-3.792229	-0.839191
C	0.063260	-2.119009	1.351178
N	-0.355445	0.553392	0.653788
C	-0.231017	0.209591	1.941001
C	0.011879	-1.131741	2.329289
H	0.190716	-1.392208	3.377215
C	-0.607415	3.304561	-3.277639
O	0.003168	3.914744	-2.350576
C	-0.259119	1.410678	2.856675
O	0.079295	2.521917	2.350948
N	-1.203506	3.957865	-4.284781
N	-0.618467	1.311955	4.146275
C	-2.160899	3.370331	-5.220414
H	-1.710493	3.252266	-6.224568
H	-2.531063	2.401222	-4.853787
H	-3.021829	4.058225	-5.300645
C	-1.047598	5.408150	-4.376866
H	-0.124395	5.717287	-3.864318
H	-1.002316	5.687277	-5.444134
H	-1.914727	5.915473	-3.910140
C	-1.307329	0.173350	4.753107
H	-1.789121	-0.452596	3.987058
H	-0.612195	-0.434604	5.363586
H	-2.096433	0.572202	5.414922
C	-0.473841	2.482684	5.010163
H	-1.442089	3.012862	5.101735
H	-0.160188	2.138523	6.011569
H	0.279253	3.166751	4.591557
Nd	-0.439183	3.132703	-0.006765
N	2.580748	3.271683	0.053560
O	3.810421	3.326286	0.101133
O	1.849587	4.268320	0.388342
O	1.968582	2.217306	-0.332644
N	-3.409677	2.742500	-0.521097
O	-4.619568	2.613043	-0.721039
O	-2.703068	3.567261	-1.198536
O	-2.796848	2.060407	0.367403
N	-1.609541	5.788995	0.937757
O	-2.115085	6.855519	1.299617
O	-1.901960	4.681748	1.507446
O	-0.770276	5.734787	-0.023337
H	0.259224	-3.164371	1.626623
H	-0.315534	-1.155954	-4.901073

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	1.416915
C1	H55	1.098701
C1	C2	1.391003
C2	H11	1.095500
C2	C4	1.415424
C3	C5	1.428539
C3	C7	1.438600
C4	N6	1.339333
C4	C19	1.510148
C5	C10	1.448909
C5	N6	1.350203
N6	Nd41	2.627055
C7	C8	1.375069
C7	H12	1.098557
C8	H13	1.098562
C8	C9	1.438241
C9	C14	1.416746
C9	C10	1.428282
C10	N15	1.348534
C14	H54	1.098660
C14	C17	1.390697
N15	C16	1.338133
N15	Nd41	2.663867
C16	C21	1.510582
C16	C17	1.417370
C17	H18	1.094520
C19	N23	1.340323
C19	O20	1.266720
O20	Nd41	2.510122
C21	O22	1.266940
C21	N24	1.342366
O22	Nd41	2.490118
N23	C29	1.461545
N23	C25	1.461919
N24	C37	1.462130
N24	C33	1.462599
C25	H28	1.104914
C25	H26	1.106856
C25	H27	1.100277
C29	H32	1.107756
C29	H31	1.104094
C29	H30	1.100261
C33	H35	1.107025
C33	H36	1.104431
C33	H34	1.100347
C37	H39	1.104373
C37	H40	1.100150
C37	H38	1.107691
Nd41	O44	2.585383
Nd41	O45	2.596436
Nd41	O53	2.623116
Nd41	O52	2.613827
Nd41	O48	2.595060
Nd41	O49	2.616946
N42	O44	1.280610
N42	O45	1.278910
N42	O43	1.231804
N46	O49	1.276809
N46	O47	1.233115
N46	O48	1.280020
N50	O53	1.277108
N50	O52	1.279082
N50	O51	1.234500

Solvation input


CPCM Dielectric	-0.09453415Eh
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
Nd	2.4000

Total SCF energy

	Value	Units
Total Energy	-1937.74557073	Eh
Nuclear Repulsion	4598.58523101	Eh
Electronic Energy	-6536.33080174	Eh
One Electron Energy	-11819.87740240	Eh
Two Electron Energy	5283.54660066	Eh
Potential Energy	-3833.30080337	Eh
Kinetic Energy	1895.55523264	Eh
Virial Ratio	2.02225751

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.74409	21.55541	-0.18867
y	-112.99742	103.60180	-9.39562
z	-33.24411	30.96699	-2.27712
μ [Debye]			24.57782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1937.74557073	Eh
Dispersion correction	-0.08180289	Eh
Final Single Point Energy	-1937.82737362	Eh
CPCM Dielectric	-0.09453415	Eh
Nuclear Repulsion	4598.58523101	Eh
Zero point vibrational energy	0.37653704	Eh


Total enthalpy	-1937.41255597	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06394219	Eh
Rotational entropy	0.01762615	Eh
Translational entropy	0.02152792	Eh
Final entropy	0.10309626	Eh
Final Gibbs free energy	-1937.51565223	Eh

Report data

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