GENERAL INFO

Title: /1j/opt_freq_gs orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494900
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: C50H42N4O6P
Calculation type: Geometry optimization Minimum
Method: DFT ( wb97m-d4rev )
Calculation type: Geometry optimization
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 1.075505
C1 C20 1.427534
C1 C2 1.355072
C2 C3 1.427524
C2 H26 1.075443
C3 N21 1.371681
C3 C4 1.388303
C4 C5 1.382658
C4 C44 1.484708
C5 C6 1.431897
C5 N24 1.371525
C6 H27 1.076229
C6 C7 1.352874
C7 C8 1.431878
C7 H28 1.076234
C8 C9 1.382717
C8 N24 1.371423
C9 C10 1.388286
C9 C54 1.484838
C10 C11 1.427530
C10 N23 1.371771
C11 C12 1.355031
C11 H29 1.075381
C12 C13 1.427552
C12 H30 1.075585
C13 C14 1.382413
C13 N23 1.378313
C14 C15 1.389394
C14 C74 1.484625
C15 N22 1.373509
C15 C16 1.423702
C16 H31 1.076169
C16 C17 1.358645
C17 C18 1.423749
C17 H32 1.076158
C18 C19 1.389522
C18 N22 1.373318
C19 C20 1.382536
C19 C64 1.484481
C20 N21 1.378449
P33 N23 1.841989
P33 O39 1.652478
P33 N22 1.835038
P33 N21 1.841960
P33 O34 1.652504
P33 N24 1.831095
O34 C35 1.421938
C35 H37 1.088488
C35 H36 1.088864
C35 H38 1.090123
O39 C40 1.421978
C40 H43 1.090088
C40 H42 1.088514
C40 H41 1.088825
C44 C45 1.387529
C44 C46 1.395673
C45 C47 1.389821
C45 H50 1.082187
C46 H51 1.081610
C46 C48 1.379567
C47 H52 1.079070
C47 C49 1.390738
C48 H53 1.081590
C48 C49 1.396029
C49 O99 1.355098
C54 C55 1.387618
C54 C56 1.395741
C55 C57 1.389747
C55 H60 1.082202
C56 C58 1.379578
C56 H61 1.081674
C57 H62 1.079090
C57 C59 1.390643
C58 C59 1.395977
C58 H63 1.081593
C59 O89 1.355009
C64 C66 1.387776
C64 C65 1.395781
C65 H70 1.081527
C65 C67 1.379613
C66 H71 1.082004
C66 C68 1.389442
C67 H72 1.081544
C67 C69 1.395884
C68 H73 1.079002
C68 C69 1.390830
C69 O84 1.354836
C74 C76 1.387679
C74 C75 1.395651
C75 H80 1.081637
C75 C77 1.379591
C76 H81 1.082061
C76 C78 1.389529
C77 C79 1.395892
C77 H82 1.081586
C78 C79 1.390905
C78 H83 1.079068
C79 O94 1.354877
O84 C85 1.424257
C85 H88 1.091226
C85 H86 1.091270
C85 H87 1.086170
O89 C90 1.424133
C90 H91 1.091246
C90 H93 1.086206
C90 H92 1.091207
O94 C95 1.424243
C95 H98 1.086184
C95 H97 1.091205
C95 H96 1.091186
O99 C100 1.424159
C100 H101 1.091255
C100 H103 1.086181
C100 H102 1.091268

Solvation input

CPCM Dielectric -0.08387643367154Eh

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

Total SCF energy

Value Units
Total Energy -2943.83635791300776 Eh
Nuclear Repulsion 9135.73521443950631 Eh
Electronic Energy -12079.47570950804766 Eh
One Electron Energy -22168.94534533240221 Eh
Two Electron Energy 10089.46963582435455 Eh
Potential Energy -5878.47834742901068 Eh
Kinetic Energy 2934.64198951600338 Eh
Virial Ratio 2.00313304601715

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.175544979 -0.152205387 0.023339591
y -4.264118944 3.537883072 -0.726235872
z 0.307217884 -0.256612026 0.050605858
μ [Debye] 1.851371808

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2943.83635791 Eh
Dispersion correction -0.22651422 Eh
Final Single Point Energy -2944.06287477 Eh
CPCM Dielectric -0.08387643 Eh
Nuclear Repulsion 9135.73521444 Eh
Zero point vibrational energy 0.82128134 Eh
Total enthalpy -2943.18888113 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.08781236 Eh
Rotational entropy 0.01933578 Eh
Translational entropy 0.02186139 Eh
Final entropy 0.12900954 Eh
Final Gibbs free energy -2943.31789066 Eh

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