X_position,_F_group,_Pm_complex

Title:	X_position,_F_group,_Pm_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438722
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H16F2N7O11Pm
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
X_position,_F_group,_Pm_complex
C	-2.354943	-2.984781	-2.827287
C	-1.609214	-1.995311	-3.458607
C	-2.414764	-3.010587	-1.413272
C	-0.941040	-1.025823	-2.672967
C	-1.689351	-2.009605	-0.699076
N	-0.985268	-1.052786	-1.334804
C	-3.123714	-4.003752	-0.661326
C	-3.087875	-4.029090	0.715917
C	-2.339963	-3.062777	1.464214
C	-1.649191	-2.038209	0.749043
H	-1.517290	-1.992852	-4.550044
C	-2.206702	-3.082286	2.873447
N	-0.915153	-1.102857	1.377819
C	-0.833717	-1.093250	2.712848
C	-1.451172	-2.096962	3.499447
H	-1.314108	-2.125903	4.585152
C	0.014790	0.022232	-3.191061
O	1.008273	0.288521	-2.452344
C	0.069914	0.007488	3.215646
O	0.971629	0.406884	2.420747
N	-0.175526	0.626017	-4.371740
N	-0.072605	0.537700	4.439283
C	-1.414990	0.589176	-5.146791
H	-1.302767	-0.054304	-6.040338
H	-2.257450	0.241582	-4.530260
H	-1.636943	1.618777	-5.479793
C	0.850709	1.540025	-4.870416
H	1.826938	1.279032	-4.434976
H	0.889675	1.453737	-5.970238
H	0.594842	2.583424	-4.600557
C	-1.236440	0.367487	5.308816
H	-2.111578	0.022280	4.738066
H	-1.016140	-0.335451	6.135082
H	-1.478736	1.353758	5.742656
C	0.920702	1.502128	4.910376
H	0.553448	2.535126	4.752905
H	1.077228	1.339262	5.991262
H	1.865705	1.362185	4.364889
Pm	0.580398	0.604326	-0.016708
N	2.906940	-1.288229	0.116769
O	3.862785	-2.060179	0.191408
O	3.065357	-0.017061	0.113276
O	1.702479	-1.712473	0.037623
N	-1.952059	2.188187	-0.443808
O	-2.970207	2.858727	-0.622006
O	-1.031061	2.117259	-1.331245
O	-1.759610	1.525447	0.630875
N	1.630864	3.449753	0.053336
O	2.029384	4.617245	0.073770
O	0.823568	3.000819	0.938994
O	1.999910	2.626551	-0.850475
H	-2.686226	-3.874942	3.461088
H	-2.875023	-3.751844	-3.414396
F	-3.750352	-4.989019	1.379631
F	-3.819694	-4.939709	-1.324808

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	H53	1.097071
C1	C3	1.415515
C1	C2	1.390585
C2	H11	1.095304
C2	C4	1.415484
C3	C5	1.427678
C3	C7	1.433321
C4	C17	1.510116
C4	N6	1.339165
C5	C10	1.448958
C5	N6	1.347362
N6	Pm39	2.633383
C7	C8	1.377942
C7	F55	1.341869
C8	F54	1.341960
C8	C9	1.432858
C9	C10	1.427717
C9	C12	1.415654
C10	N13	1.345011
C12	C15	1.390527
C12	H52	1.097073
N13	Pm39	2.663804
N13	C14	1.337545
C14	C19	1.510291
C14	C15	1.416837
C15	H16	1.094705
C17	O18	1.266342
C17	N21	1.339694
O18	Pm39	2.493017
C19	O20	1.266677
C19	N22	1.341165
O20	Pm39	2.476536
N21	C27	1.461933
N21	C23	1.462304
N22	C35	1.462432
N22	C31	1.462728
C23	H24	1.106836
C23	H25	1.100305
C23	H26	1.104641
C27	H29	1.103890
C27	H30	1.107688
C27	H28	1.100340
C31	H33	1.106964
C31	H34	1.104380
C31	H32	1.100359
C35	H37	1.104237
C35	H36	1.107591
C35	H38	1.100078
Pm39	O51	2.607600
Pm39	O50	2.591462
Pm39	O42	2.564769
Pm39	O43	2.574796
Pm39	O46	2.571726
Pm39	O47	2.596818
N40	O41	1.230901
N40	O42	1.281006
N40	O43	1.279443
N44	O46	1.280942
N44	O47	1.277186
N44	O45	1.232073
N48	O49	1.233804
N48	O50	1.279710
N48	O51	1.277001

Solvation input


CPCM Dielectric	-0.08969232Eh
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
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2136.51626942	Eh
Nuclear Repulsion	5030.28476190	Eh
Electronic Energy	-7166.80103131	Eh
One Electron Energy	-12957.44427761	Eh
Two Electron Energy	5790.64324630	Eh
Potential Energy	-4229.35866152	Eh
Kinetic Energy	2092.84239211	Eh
Virial Ratio	2.02086821

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-101.30859	95.57635	-5.73224
y	-81.69299	76.01729	-5.67570
z	1.03172	-0.56638	0.46534
μ [Debye]			20.53808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2136.51626942	Eh
Dispersion correction	-0.08218704	Eh
Final Single Point Energy	-2136.59845646	Eh
CPCM Dielectric	-0.08969232	Eh
Nuclear Repulsion	5030.2847619	Eh
Zero point vibrational energy	0.36043805	Eh


Total enthalpy	-2136.19775416	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06775314	Eh
Rotational entropy	0.01783909	Eh
Translational entropy	0.02160549	Eh
Final entropy	0.10719771	Eh
Final Gibbs free energy	-2136.30495188	Eh

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