/enl _(UO2)(H2O)2(VO2)enl

Title:	/enl _(UO2)(H2O)2(VO2)enl_
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312083
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	C12H22N12O10UV
Calculation type:	Geometry optimization Frequencies (Solvation)
Method(s):	DFT ( PBEc revPBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

58
/enl _(UO2)(H2O)2(VO2)enl_
U	-1.167562	-6.161735	-4.028091
O	0.224069	-4.815537	-5.246431
O	-2.635615	-5.465846	-4.873448
V	1.042080	5.853253	3.725653
O	2.305862	6.335455	4.696020
O	0.060444	7.129738	3.324723
O	-2.060414	-5.675693	-1.968525
O	0.249182	-7.041268	-3.279084
N	1.185383	-2.322119	-2.889844
N	1.031964	-3.820650	-4.690769
N	1.223661	-0.990386	-1.016731
H	1.812792	-0.392191	-1.596570
N	-0.377815	-4.131766	-2.944210
N	-0.212203	-2.798546	-0.960946
N	-1.546663	-4.718905	-1.099871
C	0.616424	-3.381272	-3.479108
C	0.699631	-2.074158	-1.643254
C	-0.695314	-3.839069	-1.657467
C	0.672137	-0.442683	0.210661
H	1.409476	0.253963	0.633094
H	0.504327	-1.261235	0.925157
C	1.691884	-2.969329	-5.662177
H	2.352999	-3.585751	-6.285027
H	2.284013	-2.226205	-5.116873
H	0.944800	-2.463313	-6.295463
C	-2.338317	-4.462721	0.084810
H	-3.352319	-4.140827	-0.202969
H	-1.842801	-3.670971	0.657250
H	-2.397071	-5.379412	0.686257
O	0.008574	4.921236	5.167584
O	2.128012	5.575626	2.061696
N	-1.089691	2.264212	3.017026
N	-0.855132	3.886836	4.742745
N	-1.179266	0.889991	1.175125
H	-1.752702	0.308178	1.786465
N	0.386836	4.121416	2.917138
N	0.281411	2.673115	1.034703
N	1.633287	4.622152	1.152036
C	-0.540039	3.366976	3.542326
C	-0.633390	1.987597	1.760835
C	0.754400	3.754544	1.672469
C	-0.650230	0.303209	-0.044306
H	-1.399364	-0.397794	-0.437883
H	-0.486377	1.100165	-0.783463
C	-1.455662	3.129772	5.820135
H	-2.078297	3.798597	6.428316
H	-2.080089	2.348189	5.372134
H	-0.673358	2.671004	6.446063
C	2.491072	4.350114	0.021108
H	3.481351	4.017066	0.370740
H	2.018183	3.557032	-0.569515
H	2.594592	5.258215	-0.587242
O	-2.606604	-8.281173	-3.629335
H	-2.122567	-9.137578	-3.629558
H	-3.341561	-8.416414	-4.268729
O	-0.801980	-7.593280	-6.168900
H	0.145814	-7.771691	-6.363531
H	-1.140780	-7.173562	-6.991512

MOLECULAR INFO

Charge:	-1
Multiplicity:	1

Solvation input

Solvent name:	Water
Radius of the Solvent (RSOL)	1.93	Å
Dielectric Constant (EPSL)	78.39
COSMO surface area:	1762.45169931
COSMO surface volume:	3479.80807239

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-327.680209	eV
Kinetic Energy	251.086939	eV
Coulomb (Steric+OrbInt) Energy	58.359324	eV
XC Energy	-346.065536	eV
Solvation	-4.851656	eV
Dispersion Energy	-6.621881	eV
Total Bonding Energy	-375.773018	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000051675
Orthogonalized Fragments:	0.00087677832137
SCF:	0.00217820647347

MOs / SFO gross populations

AllHomo/Lumo range:

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations