GENERAL INFO
| Title: | /3f-davephos/3f-davephos-21-t4 3f-davephos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1206 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H46NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.340710 |
| Pd1 | O2 | 2.011699 |
| Pd1 | C8 | 2.296604 |
| Pd1 | O4 | 2.048758 |
| Pd1 | P24 | 2.287123 |
| O2 | H3 | 0.978052 |
| O4 | H6 | 0.978490 |
| H5 | C7 | 1.100436 |
| C7 | C8 | 1.414641 |
| C7 | C9 | 1.433827 |
| C8 | H19 | 1.100255 |
| C8 | C12 | 1.442553 |
| C9 | H17 | 1.099975 |
| C9 | C10 | 1.381570 |
| C10 | C11 | 1.438340 |
| C10 | H18 | 1.101346 |
| C11 | C16 | 1.420529 |
| C11 | C12 | 1.437441 |
| C12 | C13 | 1.418702 |
| C13 | H22 | 1.100721 |
| C13 | C14 | 1.391376 |
| C14 | H23 | 1.100506 |
| C14 | C15 | 1.416538 |
| C15 | H20 | 1.100593 |
| C15 | C16 | 1.391232 |
| C16 | H21 | 1.101230 |
| P24 | C25 | 1.880980 |
| P24 | C59 | 1.851096 |
| P24 | C42 | 1.871386 |
| C25 | C39 | 1.539570 |
| C25 | H38 | 1.116179 |
| C25 | C26 | 1.542979 |
| C26 | H37 | 1.109939 |
| C26 | C27 | 1.533895 |
| C26 | H36 | 1.107802 |
| C27 | C30 | 1.533179 |
| C27 | H28 | 1.110999 |
| C27 | H29 | 1.113854 |
| C30 | H31 | 1.110546 |
| C30 | H32 | 1.112822 |
| C30 | C33 | 1.533690 |
| C33 | C39 | 1.535318 |
| C33 | H34 | 1.114322 |
| C33 | H35 | 1.110537 |
| C39 | H40 | 1.110469 |
| C39 | H41 | 1.107943 |
| C42 | C43 | 1.541301 |
| C42 | C56 | 1.540485 |
| C42 | H55 | 1.116146 |
| C43 | H53 | 1.110232 |
| C43 | H54 | 1.111224 |
| C43 | C44 | 1.534027 |
| C44 | H45 | 1.110470 |
| C44 | C47 | 1.533029 |
| C44 | H46 | 1.114462 |
| C47 | C50 | 1.532706 |
| C47 | H49 | 1.112265 |
| C47 | H48 | 1.110666 |
| C50 | H51 | 1.114599 |
| C50 | H52 | 1.110515 |
| C50 | C56 | 1.535540 |
| C56 | H57 | 1.111651 |
| C56 | H58 | 1.109266 |
| C59 | C60 | 1.415455 |
| C59 | C68 | 1.421644 |
| C60 | H67 | 1.101064 |
| C60 | C61 | 1.398239 |
| C61 | H62 | 1.100378 |
| C61 | C63 | 1.404584 |
| C63 | H64 | 1.100669 |
| C63 | C65 | 1.397040 |
| C65 | H66 | 1.099627 |
| C65 | C68 | 1.416008 |
| C68 | C69 | 1.489604 |
| C69 | C78 | 1.433736 |
| C69 | C70 | 1.409189 |
| C70 | C72 | 1.405342 |
| C70 | H71 | 1.098182 |
| C72 | C74 | 1.400207 |
| C72 | H73 | 1.099028 |
| C74 | C76 | 1.402152 |
| C74 | H75 | 1.101243 |
| C76 | C78 | 1.420518 |
| C76 | H77 | 1.098320 |
| C78 | N79 | 1.399824 |
| N79 | C80 | 1.445678 |
| N79 | C84 | 1.457651 |
| C80 | H81 | 1.107642 |
| C80 | H82 | 1.109690 |
| C80 | H83 | 1.119683 |
| C84 | H87 | 1.103242 |
| C84 | H86 | 1.114648 |
| C84 | H85 | 1.112400 |
Solvation input
| CPCM Dielectric | -0.01469763Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2068.29966857 | Eh |
| Nuclear Repulsion | 5915.93854130 | Eh |
| Electronic Energy | -7984.23820986 | Eh |
| One Electron Energy | -14661.18469766 | Eh |
| Two Electron Energy | 6676.94648779 | Eh |
| Potential Energy | -4049.83694844 | Eh |
| Kinetic Energy | 1981.53727987 | Eh |
| Virial Ratio | 2.04378539 | |
| MP2 Energy | -2071.69180557 | Eh |
| Dispersion correction | -0.084963354 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.68417 | -43.31138 | 0.37279 |
| y | 69.83351 | -69.87549 | -0.04199 |
| z | 17.76701 | -17.28546 | 0.48155 |
| μ [Debye] | 1.55160 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2068.29966857 | Eh |
| CPCM Dielectric | -0.01469763 | Eh |
| Nuclear Repulsion | 5915.9385413 | Eh |
| MP2 Energy | -2071.69180557 | Eh |
| Dispersion correction | -0.084963354 | Eh |
Report data
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