GENERAL INFO
| Title: | Cr_Tpm_3-NH2_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492401 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C20H26CrN18 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N28 | 2.088770 |
| Cr1 | N16 | 2.086509 |
| Cr1 | N15 | 2.087773 |
| Cr1 | N9 | 2.087355 |
| N2 | C3 | 1.328030 |
| N2 | N5 | 1.365847 |
| C3 | C6 | 1.405815 |
| C3 | H4 | 1.080282 |
| N5 | C7 | 1.369374 |
| N5 | C8 | 1.439739 |
| C6 | C7 | 1.379450 |
| C6 | H44 | 1.077722 |
| C7 | N60 | 1.390451 |
| C8 | H40 | 1.090292 |
| C8 | N22 | 1.439489 |
| C8 | N21 | 1.441329 |
| N9 | C10 | 1.332358 |
| N9 | N12 | 1.367776 |
| C10 | H11 | 1.079662 |
| C10 | C41 | 1.397098 |
| N12 | C13 | 1.366623 |
| N12 | C14 | 1.440371 |
| C13 | N54 | 1.377707 |
| C13 | C41 | 1.385080 |
| C14 | N33 | 1.439138 |
| C14 | H39 | 1.090468 |
| C14 | N34 | 1.440782 |
| N15 | C17 | 1.334389 |
| N15 | N21 | 1.368757 |
| N16 | N22 | 1.367116 |
| N16 | C18 | 1.332270 |
| C17 | C23 | 1.395811 |
| C17 | H19 | 1.079768 |
| C18 | H20 | 1.079653 |
| C18 | C24 | 1.397243 |
| N21 | C25 | 1.363929 |
| N22 | C26 | 1.366871 |
| C23 | H43 | 1.077202 |
| C23 | C25 | 1.389047 |
| C24 | C26 | 1.384862 |
| C24 | H47 | 1.077288 |
| C25 | N57 | 1.369844 |
| C26 | N63 | 1.378534 |
| N27 | N33 | 1.365070 |
| N27 | C29 | 1.328221 |
| N28 | C30 | 1.334135 |
| N28 | N34 | 1.368687 |
| C29 | H31 | 1.080234 |
| C29 | C35 | 1.405482 |
| C30 | H32 | 1.079769 |
| C30 | C36 | 1.396020 |
| N33 | C37 | 1.369389 |
| N34 | C38 | 1.363989 |
| C35 | C37 | 1.379772 |
| C35 | H42 | 1.077688 |
| C36 | H45 | 1.077193 |
| C36 | C38 | 1.388791 |
| C37 | N48 | 1.389629 |
| C38 | N51 | 1.370320 |
| C41 | H46 | 1.077273 |
| N48 | H50 | 1.012172 |
| N48 | H49 | 1.015494 |
| N51 | H52 | 1.009555 |
| N51 | H53 | 1.014036 |
| N54 | H55 | 1.013578 |
| N54 | H56 | 1.010895 |
| N57 | H59 | 1.009498 |
| N57 | H58 | 1.014434 |
| N60 | H62 | 1.012283 |
| N60 | H61 | 1.015610 |
| N63 | H65 | 1.013811 |
| N63 | H64 | 1.011050 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2806.13536774658132 | Eh |
| Nuclear Repulsion | 5603.31040743130325 | Eh |
| Electronic Energy | -8409.44577517788639 | Eh |
| One Electron Energy | -14931.72915167846804 | Eh |
| Two Electron Energy | 6522.28337650058256 | Eh |
| Potential Energy | -5611.72921814422716 | Eh |
| Kinetic Energy | 2805.59385039764584 | Eh |
| Virial Ratio | 2.00019301345020 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.098239581 | 0.086556091 | -0.011683490 |
| y | 0.106994457 | -0.088311983 | 0.018682474 |
| z | -0.012989747 | -0.001388703 | -0.014378450 |
| μ [Debye] | 0.066877725 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -2806.13536775 | Eh |
| Final Single Point Energy | -2807.08550313 | Eh |
| Nuclear Repulsion | 5603.31040743 | Eh |
| Zero point vibrational energy | 0.50946455 | Eh |
| <S^2> | 6.017 | (expected value: 6) |
| Total enthalpy | -2806.53943518 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.05856669 | Eh |
| Rotational entropy | 0.01763635 | Eh |
| Translational entropy | 0.02133759 | Eh |
| Final entropy | 0.09906023 | Eh |
| Final Gibbs free energy | -2806.63849541 | Eh |
Report data
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