Y_position,_H_group,_Pr_complex

Title:	Y_position,_H_group,_Pr_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438314
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H18N7O11Pr
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_H_group,_Pr_complex
C	-0.398226	-0.451800	-4.063069
C	-0.523468	0.912496	-4.302646
C	-0.346843	-0.935690	-2.732306
C	-0.612737	1.795856	-3.200332
C	-0.423699	0.034455	-1.686246
N	-0.555235	1.354949	-1.936979
C	-0.186426	-2.325221	-2.396543
C	-0.072052	-2.729536	-1.087390
C	-0.110192	-1.775685	-0.011749
C	-0.304716	-0.391405	-0.305990
H	-0.518216	1.296442	-5.328679
H	-0.143518	-3.058013	-3.213859
H	0.063039	-3.791240	-0.839623
C	0.072197	-2.120221	1.350378
N	-0.345006	0.553511	0.655754
C	-0.223637	0.206981	1.942549
C	0.018650	-1.134643	2.329868
H	0.194818	-1.395844	3.378243
C	-0.609976	3.303782	-3.285439
O	0.009523	3.920371	-2.368644
C	-0.254776	1.404125	2.863309
O	0.099799	2.515446	2.369021
N	-1.220496	3.950285	-4.288455
N	-0.635003	1.300383	4.146501
C	-2.186140	3.354696	-5.210443
H	-1.747068	3.235421	-6.219465
H	-2.546747	2.384817	-4.836367
H	-3.051553	4.037851	-5.282702
C	-1.071476	5.400694	-4.388981
H	-0.144094	5.715860	-3.887769
H	-1.038752	5.675045	-5.457966
H	-1.935666	5.906704	-3.915419
C	-1.344229	0.164370	4.734447
H	-1.808432	-0.459137	3.955768
H	-0.667257	-0.446864	5.361733
H	-2.148381	0.566129	5.376254
C	-0.495441	2.464754	5.019602
H	-1.459776	3.004519	5.095298
H	-0.205075	2.111848	6.024954
H	0.272878	3.143245	4.619878
Pr	-0.415471	3.151257	-0.000480
N	2.623894	3.268311	0.045414
O	3.854277	3.314091	0.085956
O	1.902636	4.271146	0.383911
O	2.002559	2.217841	-0.336603
N	-3.404867	2.763296	-0.507060
O	-4.615615	2.634506	-0.703394
O	-2.699245	3.582774	-1.191905
O	-2.791844	2.085383	0.384506
N	-1.578900	5.828316	0.945728
O	-2.079381	6.897909	1.305400
O	-1.877089	4.723800	1.517743
O	-0.739661	5.769231	-0.015528
H	0.267730	-3.166098	1.624198
H	-0.315569	-1.158166	-4.900544

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	1.416940
C1	H55	1.098704
C1	C2	1.390822
C2	H11	1.095530
C2	C4	1.415412
C3	C5	1.428751
C3	C7	1.438495
C4	N6	1.339316
C4	C19	1.510328
C5	C10	1.449352
C5	N6	1.350508
N6	Pr41	2.645049
C7	C8	1.374930
C7	H12	1.098558
C8	H13	1.098569
C8	C9	1.438155
C9	C14	1.416814
C9	C10	1.428513
C10	N15	1.348867
C14	H54	1.098667
C14	C17	1.390551
N15	C16	1.338154
N15	Pr41	2.680278
C16	C21	1.510603
C16	C17	1.417277
C17	H18	1.094692
C19	N23	1.340426
C19	O20	1.266678
O20	Pr41	2.525937
C21	O22	1.266917
C21	N24	1.342355
O22	Pr41	2.506849
N23	C29	1.461506
N23	C25	1.461936
N24	C37	1.462034
N24	C33	1.462603
C25	H28	1.104926
C25	H26	1.106859
C25	H27	1.100289
C29	H32	1.107760
C29	H31	1.104114
C29	H30	1.100264
C33	H35	1.106971
C33	H36	1.104530
C33	H34	1.100267
C37	H39	1.104349
C37	H40	1.100202
C37	H38	1.107709
Pr41	O44	2.602984
Pr41	O45	2.613640
Pr41	O53	2.638013
Pr41	O52	2.629490
Pr41	O48	2.611766
Pr41	O49	2.632765
N42	O44	1.280809
N42	O45	1.278859
N42	O43	1.231902
N46	O49	1.276814
N46	O47	1.233306
N46	O48	1.280023
N50	O53	1.277430
N50	O52	1.279091
N50	O51	1.234453

Solvation input


CPCM Dielectric	-0.09434732Eh
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
Pr	2.4000

Total SCF energy

	Value	Units
Total Energy	-1937.12283890	Eh
Nuclear Repulsion	4587.77813920	Eh
Electronic Energy	-6524.90097810	Eh
One Electron Energy	-11797.17985095	Eh
Two Electron Energy	5272.27887285	Eh
Potential Energy	-3832.34404347	Eh
Kinetic Energy	1895.22120457	Eh
Virial Ratio	2.02210910

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.19097	22.89814	-0.29283
y	-112.27040	102.83000	-9.44040
z	-33.08382	30.80420	-2.27962
μ [Debye]			24.69650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1937.1228389	Eh
Dispersion correction	-0.08172056	Eh
Final Single Point Energy	-1937.20455946	Eh
CPCM Dielectric	-0.09434732	Eh
Nuclear Repulsion	4587.7781392	Eh
Zero point vibrational energy	0.37637671	Eh


Total enthalpy	-1936.7898119	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06424817	Eh
Rotational entropy	0.01763379	Eh
Translational entropy	0.02152067	Eh
Final entropy	0.10340264	Eh
Final Gibbs free energy	-1936.89321454	Eh

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