GENERAL INFO
| Title: | /PMo P01Mo00O04-3H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114986 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3O4P |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.32 |
| System | 0.02 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.54 |
| System | 0.02 |
| Elapsed | 0.60 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.03 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -41.1875 | eV |
| Kinetic Energy | 35.0985 | eV |
| Coulomb (Steric+OrbInt) Energy | 5.7674 | eV |
| XC Energy | -45.2421 | eV |
| Solvation | -0.7515 | eV |
| Total Bonding Energy | -46.3153 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000004797 |
| Orthogonalized Fragments: | 0.00006164832386 |
| SCF: | 0.00004140116883 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.23453766 | 3.34887837 | -0.39720755 | 4.67279297 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.68506434 | 4.98196776 | -3.50223651 | -3.40761424 | 3.00632357 | -0.27745010 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.247722 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 39.657 | 25.743 | 14.180 | 79.579 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 31.159 | 32.936 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 16.086 | 22.048 | |
| G (kJ.mol-1 // kcal.mol-1) | -4427.7 // -1058.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| P | -0.276312 | 0.185507 | 0.920818 |
| O | 0.398872 | 1.529464 | 1.488246 |
| O | 0.616773 | -0.839653 | 0.319983 |
| O | -1.007877 | -0.389759 | 2.228934 |
| O | -1.415791 | 0.783425 | -0.054135 |
| H | 0.912433 | 1.996726 | 0.794970 |
| H | -1.694935 | 0.219289 | 2.574539 |
| H | -1.755683 | 0.087747 | -0.657041 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 8 |
| 3,-1 | 7 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.276312 | 0.185507 | 0.920818 | 0.2439687E+04 |
| 2 | 0.398872 | 1.529464 | 1.488246 | 0.3186653E+03 |
| 3 | 0.616773 | -0.839653 | 0.319983 | 0.3190277E+03 |
| 4 | -1.007877 | -0.389759 | 2.228934 | 0.3186604E+03 |
| 5 | -1.415791 | 0.783425 | -0.054135 | 0.3186907E+03 |
| 6 | 0.912433 | 1.996726 | 0.794970 | 0.4539307E+00 |
| 7 | -1.694935 | 0.219289 | 2.574539 | 0.4551699E+00 |
| 8 | -1.755683 | 0.087747 | -0.657041 | 0.4541567E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9 | -0.586113 | -0.023672 | 1.447688 | 0.1842607E+00 | 0.5102996E+00 | 0.1544442E+01 | 0.8057042E+01 | 0.8808094E-01 | 0.2563627E+00 | -0.3851504E+00 | -0.1287878E+00 |
| 10 | -0.738754 | 0.407463 | 0.523259 | 0.1811605E+00 | 0.4841916E+00 | 0.1413448E+01 | 0.8254711E+01 | 0.1006430E+00 | 0.2472345E+00 | -0.3734211E+00 | -0.1261866E+00 |
| 11 | 0.001642 | 0.730874 | 1.129212 | 0.1837211E+00 | 0.5026460E+00 | 0.1518246E+01 | 0.8139844E+01 | 0.6900964E-01 | 0.2542519E+00 | -0.3828422E+00 | -0.1285903E+00 |
| 12 | 0.089547 | -0.235496 | 0.675748 | 0.2349620E+00 | 0.1119073E+01 | 0.3939896E+01 | 0.5509146E+01 | 0.1869683E-01 | 0.4433928E+00 | -0.6070175E+00 | -0.1636246E+00 |
| 13 | -1.541046 | 0.087655 | 2.493836 | 0.3315006E+00 | -0.1773929E+01 | 0.6428979E+01 | -0.6168092E+01 | 0.9628741E-02 | 0.1602517E+00 | -0.7639855E+00 | -0.6037338E+00 |
| 14 | -1.677323 | 0.238516 | -0.521045 | 0.3314192E+00 | -0.1783206E+01 | 0.6437535E+01 | -0.6133491E+01 | 0.1109428E-01 | 0.1585189E+00 | -0.7628393E+00 | -0.6043204E+00 |
| 15 | 0.796991 | 1.889555 | 0.945059 | 0.3310605E+00 | -0.1779427E+01 | 0.6430898E+01 | -0.6135435E+01 | 0.1023256E-01 | 0.1583271E+00 | -0.7615109E+00 | -0.6031838E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 11 | 1 | 2 | 1.607504 | 1.608290 | 21 |
| 2 | 12 | 1 | 3 | 1.486458 | 1.486473 | 19 |
| 3 | 9 | 1 | 4 | 1.605393 | 1.606653 | 21 |
| 4 | 10 | 1 | 5 | 1.614451 | 1.615123 | 21 |
| 5 | 15 | 2 | 6 | 0.981178 | 0.981536 | 17 |
| 6 | 13 | 4 | 7 | 0.981036 | 0.981409 | 18 |
| 7 | 14 | 5 | 8 | 0.981320 | 0.981667 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 131.21 |
| System | 43.95 |
| Elapsed | 184.60 |
Report data
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