X_position,_F_group,_Tm_complex

Title:	X_position,_F_group,_Tm_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445999
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H16F2N7O11Tm
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
X_position,_F_group,_Tm_complex
C	-2.383344	-2.923504	-2.815502
C	-1.597055	-1.959253	-3.439046
C	-2.479180	-2.934118	-1.403238
C	-0.932585	-0.988432	-2.650871
C	-1.750428	-1.939899	-0.686785
N	-1.019879	-1.000216	-1.314846
C	-3.215305	-3.906064	-0.648391
C	-3.187314	-3.924696	0.730290
C	-2.419959	-2.972997	1.478812
C	-1.716444	-1.962989	0.759099
H	-1.473293	-1.982901	-4.526401
C	-2.268178	-2.992839	2.886105
N	-0.958326	-1.042491	1.377449
C	-0.842664	-1.038239	2.709709
C	-1.473458	-2.030548	3.501805
H	-1.320011	-2.076074	4.583801
C	0.062007	0.041880	-3.131616
O	0.972149	0.363635	-2.311090
C	0.113710	0.038411	3.168414
O	0.914629	0.482577	2.293069
N	0.000049	0.571106	-4.360917
N	0.137090	0.496726	4.428800
C	-1.152926	0.493002	-5.256574
H	-0.966355	-0.218644	-6.083715
H	-2.062943	0.209681	-4.706789
H	-1.313214	1.497208	-5.687554
C	1.079383	1.452373	-4.803311
H	2.001895	1.220618	-4.250353
H	1.234652	1.295624	-5.884899
H	0.802340	2.510775	-4.630072
C	-0.909166	0.288954	5.429413
H	-1.870840	0.046878	4.952049
H	-0.624802	-0.504312	6.147485
H	-1.033552	1.234823	5.984971
C	1.207695	1.411868	4.823577
H	0.854491	2.460242	4.770008
H	1.491516	1.183128	5.866020
H	2.074290	1.282501	4.158424
Tm	0.365062	0.623240	-0.011446
N	2.715447	-1.083824	0.060611
O	3.713080	-1.805686	0.092900
O	2.799687	0.191718	0.060559
O	1.531986	-1.566638	0.024534
N	-2.167637	1.972012	-0.660850
O	-3.210220	2.565369	-0.944973
O	-1.133213	2.028389	-1.413145
O	-2.054221	1.263850	0.393024
N	1.052554	3.460807	0.270005
O	1.335366	4.658373	0.354610
O	0.155884	2.922627	1.001903
O	1.640780	2.684012	-0.558359
H	-2.757793	-3.772778	3.482417
H	-2.902272	-3.686619	-3.408804
F	-3.870647	-4.869558	1.394098
F	-3.923855	-4.833990	-1.309371

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	1.415552
C1	H53	1.097104
C1	C2	1.391703
C2	H11	1.094631
C2	C4	1.416063
C3	C7	1.433999
C3	C5	1.425783
C4	C17	1.510587
C4	N6	1.338926
C5	C10	1.446468
C5	N6	1.345796
N6	Tm39	2.500504
C7	C8	1.379091
C7	F55	1.341635
C8	F54	1.341771
C8	C9	1.433475
C9	C10	1.425846
C9	C12	1.415593
C10	N13	1.343286
C12	C15	1.391643
C12	H52	1.097094
N13	C14	1.337278
N13	Tm39	2.540678
C14	C19	1.511369
C14	C15	1.417743
C15	H16	1.093771
C17	N21	1.339813
C17	O18	1.266944
O18	Tm39	2.392553
C19	N22	1.341332
C19	O20	1.266879
O20	Tm39	2.373310
N21	C27	1.461953
N21	C23	1.462071
N22	C31	1.462548
N22	C35	1.462713
C23	H24	1.106983
C23	H25	1.100302
C23	H26	1.104475
C27	H29	1.103862
C27	H30	1.107691
C27	H28	1.100228
C31	H33	1.107141
C31	H32	1.100588
C31	H34	1.103986
C35	H36	1.107570
C35	H38	1.100069
C35	H37	1.104339
Tm39	O51	2.484623
Tm39	O50	2.521470
Tm39	O43	2.481647
Tm39	O42	2.473620
Tm39	O47	2.535135
Tm39	O46	2.486771
N40	O41	1.231827
N40	O43	1.278668
N40	O42	1.278321
N44	O45	1.232793
N44	O47	1.274758
N44	O46	1.280297
N48	O49	1.233412
N48	O50	1.276452
N48	O51	1.278909

Solvation input


CPCM Dielectric	-0.09043025Eh
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
Tm	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2141.22910679	Eh
Nuclear Repulsion	5108.67303468	Eh
Electronic Energy	-7249.90214147	Eh
One Electron Energy	-13122.30353625	Eh
Two Electron Energy	5872.40139478	Eh
Potential Energy	-4236.49452923	Eh
Kinetic Energy	2095.26542244	Eh
Virial Ratio	2.02193693

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-99.48327	94.99184	-4.49143
y	-97.81546	91.96442	-5.85103
z	0.34443	0.22809	0.57252
μ [Debye]			18.80506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2141.22910679	Eh
Dispersion correction	-0.08301944	Eh
Final Single Point Energy	-2141.31212623	Eh
CPCM Dielectric	-0.09043025	Eh
Nuclear Repulsion	5108.67303468	Eh
Zero point vibrational energy	0.36159669	Eh


Total enthalpy	-2140.91083884	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06606148	Eh
Rotational entropy	0.01779372	Eh
Translational entropy	0.02165382	Eh
Final entropy	0.10550903	Eh
Final Gibbs free energy	-2141.01634786	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License