GENERAL INFO

Title: 4_deprot_Bu_alpha_mecn_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305255
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C22H43N3P
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.454679
C1 H28 1.090114
C1 H27 1.089933
C1 H29 1.086037
N2 C3 1.454031
N2 C4 1.330380
C3 H32 1.090126
C3 H31 1.089685
C3 H30 1.086184
C4 N5 1.357764
C4 N24 1.329113
N5 C23 1.409650
N5 C6 1.408407
C6 C7 1.330153
C6 H33 1.080490
C7 C8 1.488900
C7 H34 1.081964
C8 C22 1.491243
C8 H35 1.096499
P9 C8 1.918101
P9 C14 1.828405
P9 C10 1.824257
P9 C18 1.681517
C10 C11 1.522369
C10 H37 1.094357
C10 H36 1.093386
C11 C12 1.524881
C11 H39 1.093082
C11 H38 1.092153
C12 C13 1.521259
C12 H40 1.094545
C12 H41 1.094295
C13 H43 1.091501
C13 H42 1.091358
C13 H44 1.090321
C14 C15 1.524509
C14 H45 1.095033
C14 H46 1.092254
C15 C16 1.526746
C15 H48 1.094060
C15 H47 1.091622
C16 C17 1.522859
C16 H49 1.094359
C16 H50 1.093028
C17 H52 1.091722
C17 H51 1.090749
C17 H53 1.090424
C18 C19 1.506664
C18 H54 1.086886
C19 C20 1.532094
C19 H56 1.097697
C19 H55 1.097580
C20 C21 1.522822
C20 H57 1.095096
C20 H58 1.094575
C21 H61 1.092070
C21 H59 1.091966
C21 H60 1.090832
C22 C23 1.327922
C22 H62 1.081601
C23 H63 1.079358
N24 C26 1.454815
N24 C25 1.454560
C25 H66 1.089880
C25 H64 1.089637
C25 H65 1.086326
C26 H67 1.090078
C26 H68 1.089713
C26 H69 1.085422

Solvation input

CPCM Dielectric -0.08590967Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
P 2.1600
H 1.3200

Total SCF energy

Value Units
Total Energy -1367.07473183 Eh
Nuclear Repulsion 2760.89989465 Eh
Electronic Energy -4127.97462647 Eh
One Electron Energy -7327.05317630 Eh
Two Electron Energy 3199.07854982 Eh
Potential Energy -2724.96302292 Eh
Kinetic Energy 1357.88829109 Eh
Virial Ratio 2.00676524
Dispersion correction -0.051352828 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -12.50625 20.24513 7.73888
y 2.97966 -2.28689 0.69277
z -6.80639 5.22002 -1.58637
μ [Debye] 20.15676

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1367.07473183 Eh
CPCM Dielectric -0.08590967 Eh
Nuclear Repulsion 2760.89989465 Eh
Zero point vibrational energy 0.64183943 Eh
Dispersion correction -0.051352828 Eh

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