/bihyat VO2(bihyat)

Title:	/bihyat VO2(bihyat)
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312091
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	C9H14N6O5V
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)

35
/bihyat VO2(bihyat)
C	-0.052636	3.570649	2.256587
H	0.490228	4.254373	1.591157
H	0.327255	3.669860	3.279881
H	-1.130162	3.800190	2.233436
C	1.099931	1.248414	6.666730
H	0.803888	2.111138	6.060488
H	2.182870	1.311732	6.884599
C	1.067831	-1.198590	6.688258
H	2.148687	-1.286586	6.908045
H	0.749442	-2.063505	6.096715
C	0.282552	-1.128000	7.991874
H	-0.802075	-1.119877	7.769884
H	0.521306	-1.993085	8.626367
C	0.313755	1.221469	7.971463
H	0.575853	2.090773	8.590682
H	-0.770786	1.238501	7.749606
V	-0.127675	-0.018087	-0.020221
O	-0.292981	1.901870	0.539190
N	0.484041	-1.210937	3.992108
N	0.515425	1.228379	3.970972
N	0.055151	-0.002746	1.991168
O	0.626873	0.049111	8.752868
O	-0.341338	-1.921191	0.572226
N	0.835049	0.021454	5.919143
C	0.607425	0.012752	4.578866
N	0.176043	2.207395	1.833194
O	1.344798	-0.043541	-0.785582
N	0.125486	-2.217378	1.870001
C	0.219835	-1.150375	2.681635
C	0.247655	1.152345	2.661813
O	-1.386750	-0.011540	-1.108728
C	-0.139870	-3.566616	2.316852
H	0.374246	-4.275560	1.655292
H	-1.223970	-3.764442	2.310447
H	0.249944	-3.662432	3.336839

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:	1049.50463577
COSMO surface volume:	1973.72494319

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-192.555015	eV
Kinetic Energy	152.816581	eV
Coulomb (Steric+OrbInt) Energy	34.486885	eV
XC Energy	-211.490672	eV
Solvation	-3.585809	eV
Dispersion Energy	-4.117488	eV
Total Bonding Energy	-224.445532	eV

Fit Test

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


Sum-of-Fragments:	0.00000000014394
Orthogonalized Fragments:	0.00047096582293
SCF:	0.00138447835598

MOs / SFO gross populations

AllHomo/Lumo range: