GENERAL INFO

Title: /1l/opt_freq_gs orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494901
Program: Orca 6.1.0 - RELEASE
Author: Bowen, Alice: Wika, Anastazja: Natrajan, Lousie: Lubomir, Loci: Renningholtz, Tim: Trowbridge, Aaron: Trujillo, Cristina: Garner, Ruth: Kerry, Nicholas: Brookfield, Adam: Miah, Rayyan
Formula: C50H30F12N4O2P
Calculation type: Geometry optimization Minimum
Method: DFT ( wb97m-d4rev )
Calculation type: Single point
Method:

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 H25 1.075653
C1 C20 1.428237
C1 C2 1.354236
C2 C3 1.428154
C2 H26 1.075547
C3 C4 1.386798
C3 N21 1.371061
C4 C5 1.381256
C4 C44 1.486649
C5 N24 1.370650
C5 C6 1.432640
C6 H27 1.076376
C6 C7 1.352157
C7 C8 1.432495
C7 H28 1.076416
C8 C9 1.380810
C8 N24 1.370997
C9 C10 1.386661
C9 C54 1.487186
C10 C11 1.428059
C10 N23 1.370847
C11 C12 1.354393
C11 H29 1.075657
C12 H30 1.075735
C12 C13 1.428197
C13 C14 1.380818
C13 N23 1.377751
C14 C74 1.486903
C14 C15 1.387683
C15 N22 1.372962
C15 C16 1.424264
C16 H31 1.076355
C16 C17 1.358015
C17 C18 1.424336
C17 H32 1.076328
C18 C19 1.387889
C18 N22 1.372626
C19 C20 1.380837
C19 C64 1.486839
C20 N21 1.377910
P33 N23 1.843529
P33 O39 1.649915
P33 N22 1.838250
P33 N24 1.834118
P33 O34 1.649944
P33 N21 1.843550
O34 C35 1.423065
C35 H36 1.088642
C35 H37 1.088347
C35 H38 1.089933
O39 C40 1.423116
C40 H43 1.089869
C40 H42 1.088371
C40 H41 1.088601
C44 C45 1.392555
C44 C46 1.389661
C45 C47 1.383210
C45 H50 1.081203
C46 H51 1.080878
C46 C48 1.386056
C47 H52 1.081486
C47 C49 1.389297
C48 C49 1.385806
C48 H53 1.079896
C49 C96 1.501072
C54 C55 1.391844
C54 C56 1.389942
C55 C57 1.383685
C55 H60 1.081233
C56 C58 1.385690
C56 H61 1.081039
C57 C59 1.388816
C57 H62 1.081174
C58 C59 1.386439
C58 H63 1.080064
C59 C88 1.501138
C64 C66 1.391559
C64 C65 1.390582
C65 H70 1.080871
C65 C67 1.385095
C66 H71 1.081019
C66 C68 1.384074
C67 H72 1.080204
C67 C69 1.386950
C68 C69 1.388238
C68 H73 1.080843
C69 C84 1.501164
C74 C76 1.392537
C74 C75 1.389550
C75 H80 1.080946
C75 C77 1.386161
C76 H81 1.081092
C76 C78 1.383001
C77 C79 1.385557
C77 H82 1.079908
C78 C79 1.389334
C78 H83 1.081485
C79 C92 1.500958
C84 F85 1.347406
C84 F87 1.352821
C84 F86 1.344847
C88 F89 1.348580
C88 F91 1.344137
C88 F90 1.352354
C92 F94 1.350078
C92 F95 1.343439
C92 F93 1.351596
C96 F99 1.343319
C96 F97 1.351852
C96 F98 1.350070

Solvation input

CPCM Dielectric -0.10646043947677Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
C 1.8500
N 1.8900
H 1.2000
P 2.1200
O 2.1680
F 1.7300

Total SCF energy

Value Units
Total Energy -3834.50379800113024 Eh
Nuclear Repulsion 11069.05247652445905 Eh
Electronic Energy -14903.44141784320345 Eh
One Electron Energy -27267.86754032515819 Eh
Two Electron Energy 12364.42612248195474 Eh
Potential Energy -7657.72896229065736 Eh
Kinetic Energy 3823.22516428952667 Eh
Virial Ratio 2.00295003125030

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.051874392 0.027247640 -0.024626752
y -4.045692391 3.456185394 -0.589506998
z 0.468628191 -0.384106768 0.084521424
μ [Debye] 1.515024297

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3834.503798 Eh
Dispersion correction -0.22773858 Eh
Final Single Point Energy -3834.73153658 Eh
CPCM Dielectric -0.10646044 Eh
Nuclear Repulsion 11069.05247652 Eh
Zero point vibrational energy 0.70874085 Eh
Total enthalpy -3833.9657065 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.09772328 Eh
Rotational entropy 0.01993861 Eh
Translational entropy 0.02210048 Eh
Final entropy 0.13976238 Eh
Final Gibbs free energy -3834.10546888 Eh

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