Y_position,_H_group,_Ce_complex

Title:	Y_position,_H_group,_Ce_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445935
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H18CeN7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_H_group,_Ce_complex
C	-0.392517	-0.451987	-4.063213
C	-0.522028	0.911731	-4.303234
C	-0.334933	-0.934936	-2.732278
C	-0.606767	1.795393	-3.200901
C	-0.408963	0.035663	-1.686232
N	-0.541936	1.355840	-1.937793
C	-0.173032	-2.324316	-2.397020
C	-0.057615	-2.728808	-1.088037
C	-0.096023	-1.775234	-0.012257
C	-0.289166	-0.390483	-0.306004
H	-0.524181	1.295736	-5.329304
H	-0.131548	-3.057034	-3.214476
H	0.077940	-3.790509	-0.840498
C	0.082588	-2.121490	1.350046
N	-0.330437	0.553243	0.656997
C	-0.213690	0.204687	1.943400
C	0.026013	-1.137260	2.330641
H	0.197342	-1.398813	3.379971
C	-0.609572	3.302963	-3.290127
O	0.023121	3.925152	-2.386303
C	-0.247899	1.398728	2.867808
O	0.128602	2.508195	2.385843
N	-1.239484	3.942928	-4.285178
N	-0.655583	1.292484	4.142093
C	-2.216595	3.338803	-5.189230
H	-1.793895	3.220597	-6.205324
H	-2.563593	2.367057	-4.807217
H	-3.088077	4.015546	-5.247852
C	-1.099667	5.393657	-4.392935
H	-0.166116	5.715376	-3.907565
H	-1.085405	5.664737	-5.463173
H	-1.958854	5.896723	-3.907298
C	-1.390089	0.161405	4.707900
H	-1.830837	-0.461305	3.915226
H	-0.737083	-0.452055	5.357888
H	-2.213038	0.568423	5.322184
C	-0.523704	2.451450	5.023380
H	-1.481888	3.004859	5.074798
H	-0.265924	2.090704	6.034752
H	0.264974	3.120316	4.647633
Ce	-0.386501	3.165702	0.004154
N	2.675176	3.259963	0.032299
O	3.906340	3.296924	0.064258
O	1.964435	4.269515	0.373215
O	2.044503	2.212504	-0.342610
N	-3.398204	2.780284	-0.498774
O	-4.610050	2.653795	-0.691713
O	-2.693120	3.595791	-1.188761
O	-2.785655	2.103606	0.394039
N	-1.548755	5.864352	0.956701
O	-2.045070	6.935920	1.316841
O	-1.852412	4.761196	1.528402
O	-0.709120	5.803726	-0.004383
H	0.276191	-3.167978	1.622960
H	-0.312883	-1.159010	-4.900435

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	C2	1.390723
C1	C3	1.417019
C1	H55	1.098710
C2	C4	1.415336
C2	H11	1.095575
C3	C5	1.428900
C3	C7	1.438397
C4	N6	1.338974
C4	C19	1.510211
C5	C10	1.449476
C5	N6	1.350493
N6	Ce41	2.659120
C7	C8	1.374908
C7	H12	1.098559
C8	H13	1.098572
C8	C9	1.438082
C9	C14	1.416921
C9	C10	1.428680
C10	N15	1.348960
C14	H54	1.098682
C14	C17	1.390495
N15	C16	1.337892
N15	Ce41	2.693379
C16	C21	1.510442
C16	C17	1.417122
C17	H18	1.094923
C19	N23	1.340325
C19	O20	1.266617
O20	Ce41	2.541425
C21	O22	1.266870
C21	N24	1.342124
O22	Ce41	2.523904
N23	C29	1.461429
N23	C25	1.461856
N24	C37	1.461937
N24	C33	1.462524
C25	H28	1.104943
C25	H26	1.106840
C25	H27	1.100287
C29	H32	1.107755
C29	H31	1.104127
C29	H30	1.100275
C33	H35	1.106903
C33	H36	1.104651
C33	H34	1.100163
C37	H38	1.107710
C37	H39	1.104292
C37	H40	1.100264
Ce41	O44	2.623263
Ce41	O45	2.634125
Ce41	O53	2.657692
Ce41	O52	2.649118
Ce41	O48	2.632207
Ce41	O49	2.652546
N42	O44	1.280848
N42	O45	1.278857
N42	O43	1.232133
N46	O49	1.276802
N46	O47	1.233611
N46	O48	1.279952
N50	O53	1.277633
N50	O52	1.279063
N50	O51	1.234620

Solvation input


CPCM Dielectric	-0.09430096Eh
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
Ce	2.4000

Total SCF energy

	Value	Units
Total Energy	-1936.48803821	Eh
Nuclear Repulsion	4577.64825461	Eh
Electronic Energy	-6514.13629283	Eh
One Electron Energy	-11775.78388820	Eh
Two Electron Energy	5261.64759538	Eh
Potential Energy	-3831.38564836	Eh
Kinetic Energy	1894.89761014	Eh
Virial Ratio	2.02194864

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.30351	24.89037	-0.41314
y	-112.89788	103.40990	-9.48798
z	-33.32157	31.04401	-2.27755
μ [Debye]			24.82384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1936.48803821	Eh
Dispersion correction	-0.08257733	Eh
Final Single Point Energy	-1936.57061554	Eh
CPCM Dielectric	-0.09430096	Eh
Nuclear Repulsion	4577.64825461	Eh
Zero point vibrational energy	0.37620455	Eh


Total enthalpy	-1936.15592319	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06460293	Eh
Rotational entropy	0.017641	Eh
Translational entropy	0.02151895	Eh
Final entropy	0.10376288	Eh
Final Gibbs free energy	-1936.25968607	Eh

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