tetra-F_Gd_complex

Title:	tetra-F_Gd_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467179
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H14F4GdN7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
tetra-F_Gd_complex
C	-0.426431	-0.425438	-4.059843
C	-0.540013	0.937063	-4.293711
C	-0.378835	-0.951927	-2.742655
C	-0.631061	1.795615	-3.178054
C	-0.455778	0.012340	-1.689764
N	-0.587350	1.332628	-1.923067
C	-0.218269	-2.332195	-2.397325
C	-0.101576	-2.737836	-1.082824
C	-0.135938	-1.796851	-0.005084
C	-0.332420	-0.413641	-0.308750
C	0.050750	-2.096861	1.369112
N	-0.370848	0.540878	0.637931
C	-0.242090	0.219627	1.928974
C	0.002945	-1.109303	2.341317
C	-0.601910	3.305308	-3.235673
O	0.004713	3.882611	-2.286686
C	-0.266219	1.437822	2.823214
O	0.050995	2.536216	2.280092
N	-1.167965	3.983001	-4.241143
N	-0.597020	1.364252	4.120025
C	-2.117472	3.426133	-5.203726
H	-1.647723	3.309766	-6.199133
H	-2.518052	2.462503	-4.854965
H	-2.960786	4.133842	-5.294023
C	-0.984371	5.432067	-4.304899
H	-0.060156	5.714786	-3.779088
H	-0.924535	5.728312	-5.366569
H	-1.846731	5.945314	-3.836285
C	-1.244593	0.225369	4.770808
H	-1.758450	-0.412906	4.036094
H	-0.514782	-0.368030	5.354626
H	-2.004829	0.623970	5.465016
C	-0.450859	2.557692	4.952938
H	-1.428827	3.065066	5.065118
H	-0.095458	2.242682	5.949926
H	0.270775	3.249094	4.493545
Gd	-0.484893	3.077960	-0.024545
N	2.468192	3.244740	0.037053
O	3.696209	3.315267	0.077468
O	1.722529	4.229852	0.373064
O	1.864524	2.182953	-0.343637
N	-3.386603	2.660119	-0.557720
O	-4.590834	2.518683	-0.773272
O	-2.679496	3.502648	-1.214315
O	-2.771363	1.975940	0.327210
N	-1.677741	5.652472	0.919061
O	-2.204936	6.707249	1.280550
O	-1.953906	4.535356	1.477400
O	-0.827680	5.613477	-0.033431
F	0.293946	-3.357868	1.742365
F	-0.330909	-1.253303	-5.104631
F	0.058274	-4.042325	-0.828062
F	-0.162345	-3.260489	-3.359839
H	0.191238	-1.383384	3.384078
H	-0.516821	1.308680	-5.324051

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	1.419310
C1	F51	1.336438
C1	C2	1.387085
C2	H55	1.095554
C2	C4	1.410706
C3	C5	1.429794
C3	C7	1.431843
C4	N6	1.338380
C4	C15	1.511073
C5	C10	1.450475
C5	N6	1.347183
N6	Gd37	2.580904
C7	C8	1.380607
C7	F53	1.338391
C8	F52	1.338711
C8	C9	1.431138
C9	C11	1.418899
C9	C10	1.429716
C10	N12	1.344912
C11	F50	1.337386
C11	C14	1.386629
N12	Gd37	2.624627
N12	C13	1.336627
C13	C17	1.511372
C13	C14	1.412842
C14	H54	1.094498
C15	N19	1.338154
C15	O16	1.265641
O16	Gd37	2.450400
C17	O18	1.265731
C17	N20	1.340358
O18	Gd37	2.427347
N19	C25	1.462041
N19	C21	1.462269
N20	C29	1.462848
N20	C33	1.462671
C21	H24	1.104619
C21	H22	1.106815
C21	H23	1.100310
C25	H28	1.107559
C25	H27	1.103850
C25	H26	1.100264
C29	H31	1.107064
C29	H32	1.103977
C29	H30	1.100567
C33	H35	1.104322
C33	H36	1.099925
C33	H34	1.107445
Gd37	O41	2.534288
Gd37	O40	2.521440
Gd37	O49	2.558599
Gd37	O48	2.556920
Gd37	O44	2.532231
Gd37	O45	2.562445
N38	O41	1.279348
N38	O39	1.230704
N38	O40	1.280376
N42	O45	1.276606
N42	O43	1.231519
N42	O44	1.281004
N46	O49	1.277249
N46	O48	1.279046
N46	O47	1.233355

Solvation input


CPCM Dielectric	-0.08770582Eh
Parameters:
Epsilon	80.4000
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
O	1.8240
H	1.3200
Gd	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2336.46514105	Eh
Nuclear Repulsion	5529.31278828	Eh
Electronic Energy	-7865.77792933	Eh
One Electron Energy	-14231.73348374	Eh
Two Electron Energy	6365.95555441	Eh
Potential Energy	-4627.18504513	Eh
Kinetic Energy	2290.71990409	Eh
Virial Ratio	2.01996981

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.17891	16.82713	-0.35178
y	-139.33973	132.91236	-6.42738
z	-41.21813	39.86425	-1.35389
μ [Debye]			16.71954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2336.46514105	Eh
Dispersion correction	-0.08499693	Eh
Final Single Point Energy	-2336.55013798	Eh
CPCM Dielectric	-0.08770582	Eh
Nuclear Repulsion	5529.31278828	Eh
Zero point vibrational energy	0.34454416	Eh


Total enthalpy	-2336.1637418	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.07034807	Eh
Rotational entropy	0.01798529	Eh
Translational entropy	0.02170126	Eh
Final entropy	0.11003461	Eh
Final Gibbs free energy	-2336.27377641	Eh

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