GENERAL INFO
| Title: | NICS3_cop3p5_B3LYPD4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/113925 |
| Program: | Orca 6.1.x - STABLE |
| Author: | García-Padilla, Eduardo |
| Formula: | HCoP8 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | Co9 | 2.333555 |
| P1 | P2 | 2.125870 |
| P2 | Co9 | 2.300065 |
| P2 | P3 | 2.127502 |
| P3 | Co9 | 2.340391 |
| P3 | P4 | 2.129880 |
| P4 | Co9 | 2.308485 |
| P4 | P5 | 2.124037 |
| P5 | Co9 | 2.317868 |
| P6 | Co9 | 2.258900 |
| P7 | Co9 | 2.264510 |
| P8 | Co9 | 2.261072 |
Solvation input
| CPCM Dielectric | -0.05193111460727Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| Co | 1.9200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4113.71436700024333 | Eh |
| Nuclear Repulsion | 1818.74054465167706 | Eh |
| Electronic Energy | -5932.40769856059342 | Eh |
| One Electron Energy | -9349.45368161181432 | Eh |
| Two Electron Energy | 3417.04598305122090 | Eh |
| Potential Energy | -8220.80976920253488 | Eh |
| Kinetic Energy | 4107.09540220229155 | Eh |
| Virial Ratio | 2.00161159265850 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.001048459 | 0.000192233 | -0.000856226 |
| y | 0.005921846 | 0.001862759 | 0.007784605 |
| z | -0.465945183 | -0.121631003 | -0.587576185 |
| μ [Debye] | 1.493632627 |
Frontier orbitals
All
Homo/Lumo range:
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| P(0) | 969.972 | -979.949 | -9.977 | |
| P(1) | 969.482 | -987.601 | -18.119 | |
| P(2) | 970.163 | -977.653 | -7.490 | |
| P(3) | 969.495 | -986.440 | -16.945 | |
| P(4) | 969.616 | -984.387 | -14.771 | |
| P(5) | 971.215 | -443.916 | 527.299 | |
| P(6) | 971.024 | -450.168 | 520.855 | |
| P(7) | 971.159 | -446.394 | 524.765 | |
| Co(8) | 2161.187 | -3410.231 | -1249.044 | |
| H(9) | -0.081 | 1.458 | 1.377 |
Final results
| Total Energy | -4113.714367 | Eh |
| Dispersion correction | -0.0660981 | Eh |
| Final Single Point Energy | -4113.7804651 | Eh |
| CPCM Dielectric | -0.05193111 | Eh |
| Nuclear Repulsion | 1818.74054465 | Eh |
Report data
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