GENERAL INFO

Title: 4_deprot_DHP-pos3_mecn_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305241
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C22H43N3P
Calculation type: Geometry optimization
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 1.452126
C1 H29 1.090720
C1 H27 1.090266
C1 H28 1.085570
N2 C3 1.451389
N2 C4 1.335308
C3 H30 1.090757
C3 H32 1.090197
C3 H31 1.086196
C4 N5 1.344579
C4 N24 1.337026
N5 C23 1.458910
N5 C6 1.394736
C6 C7 1.329969
C6 H33 1.081750
C7 C8 1.498045
C7 H34 1.083674
C8 P9 1.830653
C8 C22 1.513355
C8 H35 1.099154
P9 C18 1.816296
P9 C14 1.815835
P9 C10 1.809215
C10 C11 1.527198
C10 H37 1.093741
C10 H36 1.092960
C11 C12 1.524161
C11 H38 1.093449
C11 H39 1.093419
C12 C13 1.521956
C12 H41 1.093817
C12 H40 1.093626
C13 H44 1.091235
C13 H43 1.091187
C13 H42 1.090159
C14 C15 1.526263
C14 H45 1.093610
C14 H46 1.091890
C15 C16 1.524457
C15 H47 1.092641
C15 H48 1.092058
C16 C17 1.521549
C16 H50 1.093780
C16 H49 1.093773
C17 H52 1.091209
C17 H53 1.091209
C17 H51 1.090115
C18 C19 1.527068
C18 H55 1.093643
C18 H54 1.093547
C19 C20 1.526388
C19 H57 1.093866
C19 H56 1.091427
C20 C21 1.523278
C20 H58 1.093772
C20 H59 1.092423
C21 H62 1.091747
C21 H61 1.090681
C21 H60 1.090060
C22 C23 1.331225
C23 H63 1.084435
N24 C25 1.452916
N24 C26 1.452500
C25 H65 1.090753
C25 H64 1.090143
C25 H66 1.086177
C26 H67 1.090612
C26 H68 1.090181
C26 H69 1.086606

Solvation input

CPCM Dielectric -0.08374588Eh

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 -1367.05475633 Eh
Nuclear Repulsion 2729.66725581 Eh
Electronic Energy -4096.72201214 Eh
One Electron Energy -7265.13159321 Eh
Two Electron Energy 3168.40958107 Eh
Potential Energy -2724.96984121 Eh
Kinetic Energy 1357.91508489 Eh
Virial Ratio 2.00673066
Dispersion correction -0.050681845 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -14.50051 17.10420 2.60369
y -4.31532 0.83976 -3.47556
z 3.37877 -3.39787 -0.01910
μ [Debye] 11.03828

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1367.05475633 Eh
Final Single Point Energy -1366.99333297
CPCM Dielectric -0.08374588 Eh
Nuclear Repulsion 2729.66725581 Eh
Dispersion correction -0.050681845 Eh

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