GENERAL INFO

Title: /transeff frq_opt_I_bPh3_re_0_1
Browse item: https://iochem.udg.edu:443/browse/handle/100/4508
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C50H59BIN2P4Re
Calculation type: Single point Minimum
Method: DFT ( BP86 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Re1 I3 2.860430
Re1 P6 2.469119
Re1 P5 2.451668
Re1 P7 2.446436
Re1 P4 2.445184
Re1 N8 1.857757
H2 C15 1.098080
P4 C16 1.848736
P4 C15 1.844476
P4 C14 1.827631
P5 C24 1.840072
P5 C22 1.839595
P5 C23 1.831642
P6 C32 1.848840
P6 C30 1.842437
P6 C31 1.831791
P7 C39 1.849249
P7 C40 1.841117
P7 C38 1.833628
N8 N9 1.164836
N9 B85 1.585357
H10 C15 1.095275
H11 C15 1.097018
H12 C17 1.088929
H13 C18 1.091398
C14 H84 1.097766
C14 H82 1.095442
C14 H83 1.093486
C16 C17 1.403923
C16 C21 1.403790
C17 C18 1.397396
C18 C19 1.397008
C19 C20 1.397836
C19 H46 1.091189
C20 C21 1.395997
C20 H47 1.091487
C21 H48 1.091493
C22 H49 1.097342
C22 H50 1.096457
C22 H51 1.093235
C23 H53 1.098480
C23 H54 1.096387
C23 H52 1.096219
C24 C29 1.403722
C24 C25 1.401776
C25 C26 1.398504
C25 H55 1.090375
C26 C27 1.397238
C26 H56 1.091416
C27 C28 1.398135
C27 H57 1.091125
C28 C29 1.393986
C28 H58 1.090828
C29 H59 1.087480
C30 H60 1.098196
C30 H62 1.096099
C30 H61 1.094730
C31 H63 1.097867
C31 H64 1.095389
C31 H65 1.093376
C32 C33 1.403078
C32 C37 1.401745
C33 C34 1.395086
C33 H66 1.091539
C34 C35 1.397421
C34 H67 1.091670
C35 C36 1.396106
C35 H68 1.091310
C36 C37 1.396443
C36 H69 1.091228
C37 H70 1.088141
C38 H72 1.097934
C38 H73 1.095510
C38 H71 1.095488
C39 H76 1.098138
C39 H75 1.097078
C39 H74 1.095147
C40 C45 1.401639
C40 C41 1.400206
C41 C42 1.396806
C41 H77 1.089285
C42 C43 1.397032
C42 H78 1.091309
C43 C44 1.397437
C43 H79 1.091166
C44 C45 1.394214
C44 H80 1.091380
C45 H81 1.088246
B85 C86 1.628997
B85 C108 1.625532
B85 C97 1.623370
C86 C88 1.408087
C86 C87 1.406970
C87 C89 1.398464
C87 H92 1.091194
C88 C90 1.397779
C88 H93 1.091211
C89 C91 1.397442
C89 H94 1.092252
C90 C91 1.398535
C90 H95 1.092296
C91 H96 1.091713
C97 C99 1.408466
C97 C98 1.402946
C98 C100 1.398868
C98 H103 1.089582
C99 C101 1.397161
C99 H104 1.093442
C100 C102 1.396989
C100 H105 1.092447
C101 C102 1.400601
C101 H106 1.092475
C102 H107 1.091703
C108 C109 1.407122
C108 C110 1.406582
C109 C111 1.399266
C109 H114 1.092613
C110 C112 1.397757
C110 H115 1.091963
C111 C113 1.398606
C111 H116 1.092531
C112 C113 1.398876
C112 H117 1.092460
C113 H118 1.091715

Solvation input

CPCM Dielectric -0.02957160Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
Re 2.4000
H 1.3200
I 2.3760
P 2.1600
N 1.8600
C 2.0400
B 2.3040

Total SCF energy

Value Units
Total Energy -3818.06508851 Eh
Nuclear Repulsion 11652.55654359 Eh
Electronic Energy -15470.62163210 Eh
One Electron Energy -28593.20163271 Eh
Two Electron Energy 13122.58000061 Eh
Potential Energy -7386.89481008 Eh
Kinetic Energy 3568.82972157 Eh
Virial Ratio 2.06983672

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 132.92499 -134.01561 -1.09062
y -422.67380 424.50778 1.83398
z 28.25539 -28.19969 0.05570
μ [Debye] 5.42544

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -3818.06508851 Eh
Final Single Point Energy -3818.45022464
CPCM Dielectric -0.0295716 Eh
Nuclear Repulsion 11652.55654359 Eh
Zero point vibrational energy 0.93806022 Eh
<S^2> -0 (expected value: 0)
Total enthalpy -3817.44668178 Eh
Final Gibbs free energy -3817.59842886 Eh

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