Y_position,_F_group,_Pm_complex

Title:	Y_position,_F_group,_Pm_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445917
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
Y_position,_F_group,_Pm_complex
C	-0.411409	-0.433232	-4.041216
C	-0.530494	0.924628	-4.300421
C	-0.361130	-0.948120	-2.722231
C	-0.623458	1.795542	-3.192230
C	-0.442765	0.029473	-1.685871
N	-0.576123	1.350301	-1.930330
C	-0.196358	-2.336607	-2.399976
C	-0.082088	-2.741538	-1.089915
C	-0.126794	-1.781494	-0.024812
C	-0.323306	-0.396312	-0.306196
H	-0.512464	1.287019	-5.334110
H	-0.150520	-3.069151	-3.215092
H	0.056155	-3.801874	-0.845605
C	0.052048	-2.093467	1.345276
N	-0.364852	0.552326	0.650684
C	-0.238433	0.211077	1.937820
C	0.004037	-1.124319	2.336338
H	0.186322	-1.408987	3.377321
C	-0.609174	3.305218	-3.270741
O	-0.000034	3.905716	-2.337776
C	-0.264934	1.415477	2.852128
O	0.064523	2.522966	2.335023
N	-1.195842	3.962246	-4.279514
N	-0.612316	1.320392	4.144161
C	-2.147301	3.380596	-5.225273
H	-1.685428	3.253819	-6.223170
H	-2.533984	2.417598	-4.859285
H	-2.999201	4.077597	-5.318911
C	-1.031810	5.412330	-4.366506
H	-0.110828	5.715449	-3.846518
H	-0.977420	5.693360	-5.432746
H	-1.900166	5.921795	-3.904722
C	-1.279303	0.176484	4.765807
H	-1.781981	-0.448072	4.011933
H	-0.564821	-0.430509	5.354662
H	-2.050410	0.569733	5.451269
C	-0.468027	2.497270	5.000413
H	-1.441872	3.014287	5.105221
H	-0.133317	2.161396	5.997756
H	0.268848	3.188895	4.565946
Pm	-0.454081	3.122361	-0.010471
N	2.545873	3.268570	0.056488
O	3.774783	3.325802	0.106482
O	1.810451	4.262003	0.391513
O	1.935799	2.213803	-0.333061
N	-3.403963	2.724492	-0.532676
O	-4.610956	2.589207	-0.742051
O	-2.694845	3.552183	-1.204841
O	-2.793336	2.046654	0.360472
N	-1.620128	5.760247	0.928530
O	-2.128352	6.825161	1.289185
O	-1.906598	4.652182	1.500354
O	-0.782582	5.705370	-0.034178
F	0.289704	-3.368043	1.686976
F	-0.310013	-1.289542	-5.066903

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	1.416813
C1	F55	1.339993
C1	C2	1.387499
C2	H11	1.095521
C2	C4	1.412523
C3	C5	1.427023
C3	C7	1.434885
C4	N6	1.338982
C4	C19	1.511784
C5	C10	1.448816
C5	N6	1.349863
N6	Pm41	2.615521
C7	C8	1.375968
C7	H12	1.096876
C8	H13	1.096864
C8	C9	1.434618
C9	C14	1.416493
C9	C10	1.427068
C10	N15	1.348058
C14	F54	1.340814
C14	C17	1.386996
N15	C16	1.337592
N15	Pm41	2.655215
C16	C21	1.512363
C16	C17	1.414528
C17	H18	1.094490
C19	N23	1.339212
C19	O20	1.265730
O20	Pm41	2.497229
C21	O22	1.265888
C21	N24	1.341292
O22	Pm41	2.475796
N23	C29	1.461923
N23	C25	1.462208
N24	C37	1.462542
N24	C33	1.462820
C25	H28	1.104677
C25	H26	1.106886
C25	H27	1.100380
C29	H32	1.107629
C29	H31	1.103995
C29	H30	1.100217
C33	H35	1.107102
C33	H36	1.104133
C33	H34	1.100491
C37	H39	1.104326
C37	H40	1.100042
C37	H38	1.107549
Pm41	O44	2.566803
Pm41	O45	2.577027
Pm41	O53	2.603922
Pm41	O52	2.594754
Pm41	O48	2.575323
Pm41	O49	2.601319
N42	O44	1.280623
N42	O45	1.279247
N42	O43	1.231257
N46	O49	1.276731
N46	O47	1.232466
N46	O48	1.280518
N50	O53	1.277224
N50	O52	1.279397
N50	O51	1.233858

Solvation input


CPCM Dielectric	-0.08940631Eh
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	-2136.52459838	Eh
Nuclear Repulsion	5036.83527580	Eh
Electronic Energy	-7173.35987418	Eh
One Electron Energy	-12970.49639429	Eh
Two Electron Energy	5797.13652012	Eh
Potential Energy	-4229.38443560	Eh
Kinetic Energy	2092.85983722	Eh
Virial Ratio	2.02086368

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.69287	19.36100	-0.33186
y	-120.75752	112.66694	-8.09058
z	-35.59138	33.73153	-1.85986
μ [Debye]			21.11783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2136.52459838	Eh
Dispersion correction	-0.08218944	Eh
Final Single Point Energy	-2136.60678782	Eh
CPCM Dielectric	-0.08940631	Eh
Nuclear Repulsion	5036.8352758	Eh
Zero point vibrational energy	0.360643	Eh


Total enthalpy	-2136.20607937	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0672003	Eh
Rotational entropy	0.01782422	Eh
Translational entropy	0.02160549	Eh
Final entropy	0.10663001	Eh
Final Gibbs free energy	-2136.31270938	Eh

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