Y_position,_H_group,_Pm_complex

Title:	Y_position,_H_group,_Pm_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445932
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H18N7O11Pm
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_H_group,_Pm_complex
C	-0.404652	-0.449392	-4.061777
C	-0.523525	0.916302	-4.298635
C	-0.362353	-0.936824	-2.731976
C	-0.618973	1.797538	-3.195078
C	-0.443478	0.031561	-1.685306
N	-0.572673	1.352374	-1.932818
C	-0.204470	-2.326696	-2.395491
C	-0.092800	-2.731202	-1.085885
C	-0.130285	-1.777250	-0.010063
C	-0.325620	-0.393947	-0.305700
H	-0.507313	1.301699	-5.323932
H	-0.160052	-3.059762	-3.212474
H	0.041825	-3.793014	-0.838374
C	0.055568	-2.117980	1.352514
N	-0.362913	0.553520	0.652785
C	-0.235568	0.211970	1.940178
C	0.007122	-1.129208	2.329467
H	0.188046	-1.389250	3.377013
C	-0.606447	3.305784	-3.269442
O	-0.004580	3.910446	-2.333149
C	-0.260325	1.416920	2.850809
O	0.066476	2.527131	2.335368
N	-1.188436	3.965235	-4.280815
N	-0.604317	1.324039	4.145134
C	-2.138832	3.385117	-5.228139
H	-1.678659	3.267401	-6.227914
H	-2.517552	2.416929	-4.867942
H	-2.995477	4.077462	-5.315424
C	-1.025339	5.415132	-4.365809
H	-0.104239	5.718001	-3.845741
H	-0.971285	5.698112	-5.431617
H	-1.893334	5.924679	-3.903113
C	-1.277335	0.184266	4.767128
H	-1.771794	-0.444681	4.011599
H	-0.568825	-0.420342	5.365518
H	-2.055078	0.581369	5.443184
C	-0.456240	2.500631	5.000416
H	-1.427095	3.024073	5.102512
H	-0.126091	2.164496	5.999261
H	0.285792	3.187796	4.567486
Pm	-0.458291	3.115770	-0.011154
N	2.543408	3.275608	0.054250
O	3.772431	3.339237	0.103111
O	1.803830	4.266303	0.388373
O	1.938598	2.217385	-0.332860
N	-3.410869	2.718678	-0.534154
O	-4.618972	2.584803	-0.741024
O	-2.703928	3.549935	-1.203471
O	-2.798718	2.035295	0.353626
N	-1.636718	5.750389	0.936333
O	-2.148561	6.812924	1.300613
O	-1.924084	4.639213	1.500925
O	-0.795106	5.702516	-0.022880
H	0.251666	-3.162960	1.629262
H	-0.317966	-1.153378	-4.900826

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	1.416951
C1	H55	1.098687
C1	C2	1.391170
C2	H11	1.095458
C2	C4	1.415459
C3	C5	1.428240
C3	C7	1.438712
C4	N6	1.339259
C4	C19	1.510130
C5	C10	1.448537
C5	N6	1.350000
N6	Pm41	2.610640
C7	C8	1.375196
C7	H12	1.098554
C8	H13	1.098558
C8	C9	1.438340
C9	C14	1.416776
C9	C10	1.427965
C10	N15	1.348250
C14	H54	1.098648
C14	C17	1.390847
N15	Pm41	2.648592
N15	C16	1.338004
C16	C21	1.510552
C16	C17	1.417464
C17	H18	1.094398
C19	N23	1.340322
C19	O20	1.266690
O20	Pm41	2.495801
C21	O22	1.266904
C21	N24	1.342473
O22	Pm41	2.475488
N23	C29	1.461515
N23	C25	1.461921
N24	C33	1.462502
N24	C37	1.462123
C25	H28	1.104899
C25	H26	1.106872
C25	H27	1.100254
C29	H32	1.107764
C29	H31	1.104059
C29	H30	1.100284
C33	H35	1.107072
C33	H36	1.104367
C33	H34	1.100404
C37	H39	1.104390
C37	H40	1.100107
C37	H38	1.107689
Pm41	O45	2.579858
Pm41	O44	2.569151
Pm41	O53	2.608608
Pm41	O52	2.599194
Pm41	O48	2.579342
Pm41	O49	2.603476
N42	O45	1.278861
N42	O43	1.231639
N42	O44	1.280660
N46	O49	1.276673
N46	O47	1.232976
N46	O48	1.280132
N50	O53	1.276986
N50	O52	1.279084
N50	O51	1.234368

Solvation input


CPCM Dielectric	-0.09458926Eh
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
Pm	2.4000

Total SCF energy

	Value	Units
Total Energy	-1938.35899894	Eh
Nuclear Repulsion	4608.94377996	Eh
Electronic Energy	-6547.30277891	Eh
One Electron Energy	-11841.65004297	Eh
Two Electron Energy	5294.34726406	Eh
Potential Energy	-3834.25220692	Eh
Kinetic Energy	1895.89320798	Eh
Virial Ratio	2.02239883

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.35024	20.24997	-0.10027
y	-112.12318	102.78302	-9.34015
z	-33.02932	30.76022	-2.26911
μ [Debye]			24.43266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1938.35899894	Eh
Dispersion correction	-0.08170898	Eh
Final Single Point Energy	-1938.44070793	Eh
CPCM Dielectric	-0.09458926	Eh
Nuclear Repulsion	4608.94377996	Eh
Zero point vibrational energy	0.37670786	Eh


Total enthalpy	-1938.02581394	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06363885	Eh
Rotational entropy	0.01761851	Eh
Translational entropy	0.02152957	Eh
Final entropy	0.10278693	Eh
Final Gibbs free energy	-1938.12860087	Eh

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