GENERAL INFO

Title: /main_benchmark/dataset_preparation/minima_from_irc reaction-12-minim_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472397
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C5H11P2Rh
Calculation type: Geometry optimization Minimum
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.381497
C1 H18 1.109269
C1 Rh6 1.920736
C2 H17 1.096508
C2 C3 1.402149
C3 C4 1.399478
C3 H15 1.095114
C4 C5 1.388552
C4 H16 1.097267
C5 Rh6 1.931109
C5 H19 1.103058
Rh6 P8 2.239535
Rh6 P7 2.367402
P7 H14 1.424402
P7 H12 1.423992
P7 H13 1.429485
P8 H10 1.430506
P8 H9 1.420405
P8 H11 1.420265

Total SCF energy

Value Units
Total Energy -989.47790570 Eh
Nuclear Repulsion 638.15230893 Eh
Electronic Energy -1627.63021464 Eh
One Electron Energy -2672.19571232 Eh
Two Electron Energy 1044.56549768 Eh
Potential Energy -1904.85215933 Eh
Kinetic Energy 915.37425363 Eh
Virial Ratio 2.08095449

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.84882 24.85963 1.01081
y 3.53321 -2.60291 0.93030
z 24.99819 -24.65315 0.34504
μ [Debye] 3.60025

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.4779057 Eh
Dispersion correction -0.02302745 Eh
Final Single Point Energy -989.50647256 Eh
Nuclear Repulsion 638.15230893 Eh
Zero point vibrational energy 0.13592271 Eh
Total enthalpy -989.35766656 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01603905 Eh
Rotational entropy 0.01441111 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.05053751 Eh
Final Gibbs free energy -989.40820407 Eh

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