GENERAL INFO
| Title: | /PW P01W00O04-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115504 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO4P |
| 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: | -2 |
| 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 | 0.31 |
| System | 0.03 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.54 |
| System | 0.02 |
| Elapsed | 0.62 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -32.9993 | eV |
| Kinetic Energy | 33.5302 | eV |
| Coulomb (Steric+OrbInt) Energy | 15.6029 | eV |
| XC Energy | -52.0944 | eV |
| Solvation | -10.3903 | eV |
| Total Bonding Energy | -46.3509 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000004741 |
| Orthogonalized Fragments: | 0.00005172895799 |
| SCF: | 0.00002955900164 |
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 |
|---|---|---|---|
| 0.51461447 | -2.30702991 | -11.90139521 | 12.13385442 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 7.21174244 | 0.70260475 | 7.90901739 | 0.56570591 | -2.69318537 | -7.77744834 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.654616 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 39.595 | 25.613 | 8.036 | 73.244 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 16.613 | 18.390 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 11.519 | 17.481 | |
| G (kJ.mol-1 // kcal.mol-1) | -4484.1 // -1071.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| P | -0.284503 | 0.178818 | 0.996578 |
| O | 0.448005 | 1.449342 | 1.472579 |
| O | 0.625964 | -0.881097 | 0.334620 |
| O | -1.280363 | -0.414268 | 2.019907 |
| O | -1.256397 | 0.805754 | -0.274854 |
| H | -1.768994 | 0.056305 | -0.636094 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 6 |
| 3,-1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.284503 | 0.178818 | 0.996578 | 0.2439705E+04 |
| 2 | 0.448005 | 1.449342 | 1.472579 | 0.3188315E+03 |
| 3 | 0.625964 | -0.881097 | 0.334620 | 0.3188463E+03 |
| 4 | -1.280363 | -0.414268 | 2.019907 | 0.3188465E+03 |
| 5 | -1.256397 | 0.805754 | -0.274854 | 0.3187372E+03 |
| 6 | -1.768994 | 0.056305 | -0.636094 | 0.4790202E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 7 | 0.083257 | -0.250346 | 0.724382 | 0.2073800E+00 | 0.7842241E+00 | 0.2456724E+01 | 0.6384364E+01 | 0.2844434E-01 | 0.3393195E+00 | -0.4825830E+00 | -0.1432635E+00 |
| 8 | 0.011135 | 0.696578 | 1.187285 | 0.2093604E+00 | 0.8003940E+00 | 0.2554262E+01 | 0.6355262E+01 | 0.1484979E-01 | 0.3453454E+00 | -0.4905923E+00 | -0.1452469E+00 |
| 9 | -0.680738 | 0.410916 | 0.484840 | 0.1448112E+00 | 0.2260016E+00 | 0.5280113E+00 | 0.1217602E+02 | 0.5540748E-01 | 0.1523253E+00 | -0.2481501E+00 | -0.9582488E-01 |
| 10 | -0.691643 | -0.060592 | 1.409451 | 0.2073520E+00 | 0.7841679E+00 | 0.2456364E+01 | 0.6383386E+01 | 0.2838645E-01 | 0.3392632E+00 | -0.4824845E+00 | -0.1432213E+00 |
| 11 | -1.649040 | 0.227657 | -0.550427 | 0.3390673E+00 | -0.1657718E+01 | 0.6331280E+01 | -0.6853499E+01 | 0.1542853E-01 | 0.1970957E+00 | -0.8086211E+00 | -0.6115253E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 8 | 1 | 2 | 1.541874 | 1.541931 | 20 |
| 2 | 7 | 1 | 3 | 1.546144 | 1.546218 | 19 |
| 3 | 10 | 1 | 4 | 1.546186 | 1.546262 | 19 |
| 4 | 9 | 1 | 5 | 1.718769 | 1.719406 | 22 |
| 5 | 11 | 5 | 6 | 0.977202 | 0.977344 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 48.91 |
| System | 23.53 |
| Elapsed | 76.21 |
Report data
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