X_position,_F_group,_Ce_complex

Title:	X_position,_F_group,_Ce_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446010
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H16CeF2N7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
X_position,_F_group,_Ce_complex
C	-2.334953	-3.006062	-2.827543
C	-1.604731	-2.008083	-3.462652
C	-2.384038	-3.034728	-1.413203
C	-0.936352	-1.037066	-2.679211
C	-1.661389	-2.029433	-0.700663
N	-0.966343	-1.068567	-1.340998
C	-3.083931	-4.034364	-0.662018
C	-3.048473	-4.058838	0.714783
C	-2.310667	-3.084790	1.462522
C	-1.623071	-2.056017	0.748686
H	-1.524120	-1.998860	-4.555135
C	-2.189408	-3.100356	2.872812
N	-0.900928	-1.113749	1.382455
C	-0.832789	-1.101169	2.718291
C	-1.449463	-2.106434	3.502898
H	-1.324107	-2.127099	4.590437
C	0.001297	0.020123	-3.212104
O	1.021391	0.275548	-2.506997
C	0.055507	0.004576	3.237646
O	0.993837	0.385661	2.477167
N	-0.234840	0.643126	-4.374439
N	-0.141715	0.556330	4.444015
C	-1.501153	0.613302	-5.104734
H	-1.414797	-0.006079	-6.017955
H	-2.317338	0.240226	-4.468136
H	-1.745353	1.648559	-5.403078
C	0.768395	1.570463	-4.894717
H	1.760968	1.307463	-4.499217
H	0.767715	1.502872	-5.996545
H	0.517643	2.607816	-4.598063
C	-1.342707	0.398599	5.263932
H	-2.189577	0.035458	4.662429
H	-1.156011	-0.285037	6.114278
H	-1.608997	1.392663	5.664784
C	0.829132	1.528835	4.943958
H	0.462642	2.558619	4.765257
H	0.946622	1.375326	6.031240
H	1.794070	1.389503	4.434468
Ce	0.665041	0.603064	-0.015186
N	2.972791	-1.402156	0.101585
O	3.904117	-2.205680	0.160150
O	3.175420	-0.137375	0.099830
O	1.754736	-1.789243	0.038946
N	-1.892067	2.255437	-0.411158
O	-2.904783	2.938648	-0.575581
O	-0.995656	2.157976	-1.320818
O	-1.685348	1.608380	0.670619
N	1.804529	3.469125	0.030114
O	2.233809	4.626094	0.040509
O	0.997736	3.047055	0.929288
O	2.141849	2.635338	-0.877215
H	-2.667857	-3.895697	3.457693
H	-2.853968	-3.776099	-3.411709
F	-3.704440	-5.022924	1.379111
F	-3.773214	-4.975183	-1.325784

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	1.097080
C1	C3	1.415482
C1	C2	1.390162
C2	H11	1.095492
C2	C4	1.415410
C3	C5	1.428479
C3	C7	1.432969
C4	C17	1.510235
C4	N6	1.338920
C5	C10	1.450099
C5	N6	1.347732
N6	Ce39	2.685804
C7	C8	1.377475
C7	F55	1.341953
C8	F54	1.342046
C8	C9	1.432564
C9	C10	1.428539
C9	C12	1.415579
C10	N13	1.345742
C12	C15	1.390111
C12	H52	1.097072
N13	Ce39	2.711661
N13	C14	1.337632
C14	C19	1.510454
C14	C15	1.416493
C15	H16	1.094935
C17	O18	1.266100
C17	N21	1.339745
O18	Ce39	2.538380
C19	O20	1.266498
C19	N22	1.341139
O20	Ce39	2.523330
N21	C27	1.461890
N21	C23	1.462111
N22	C35	1.462277
N22	C31	1.462711
C23	H24	1.106826
C23	H25	1.100273
C23	H26	1.104717
C27	H28	1.100359
C27	H29	1.103899
C27	H30	1.107692
C31	H34	1.104426
C31	H33	1.106934
C31	H32	1.100394
C35	H36	1.107567
C35	H37	1.104333
C35	H38	1.100045
Ce39	O46	2.623040
Ce39	O51	2.655973
Ce39	O50	2.641176
Ce39	O42	2.619825
Ce39	O43	2.629353
Ce39	O47	2.646756
N40	O41	1.231442
N40	O42	1.280911
N40	O43	1.279616
N44	O46	1.280833
N44	O45	1.232642
N44	O47	1.277363
N48	O50	1.279676
N48	O49	1.234085
N48	O51	1.277588

Solvation input


CPCM Dielectric	-0.08949899Eh
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
Ce	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2134.64548877	Eh
Nuclear Repulsion	4996.59397627	Eh
Electronic Energy	-7131.23946503	Eh
One Electron Energy	-12886.79333668	Eh
Two Electron Energy	5755.55387165	Eh
Potential Energy	-4226.49125017	Eh
Kinetic Energy	2091.84576141	Eh
Virial Ratio	2.02046027

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-104.40786	98.33681	-6.07105
y	-78.63484	73.05536	-5.57948
z	0.86035	-0.37175	0.48860
μ [Debye]			20.99517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2134.64548877	Eh
Dispersion correction	-0.08296539	Eh
Final Single Point Energy	-2134.72845416	Eh
CPCM Dielectric	-0.08949899	Eh
Nuclear Repulsion	4996.59397627	Eh
Zero point vibrational energy	0.36004824	Eh


Total enthalpy	-2134.32791893	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06830562	Eh
Rotational entropy	0.01785991	Eh
Translational entropy	0.02159542	Eh
Final entropy	0.10776096	Eh
Final Gibbs free energy	-2134.4356799	Eh

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