GENERAL INFO

Title: /electrochem frq_opt_phosphirene_re_0_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4612
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C44H48ClN2P4Re
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 Cl2 2.536227
Re1 P4 2.431472
Re1 P5 2.430930
Re1 P6 2.430741
Re1 P3 2.382795
Re1 N7 1.894454
P3 C90 1.843409
P3 C66 1.814771
P3 C67 1.808717
P4 C11 1.845255
P4 C9 1.845214
P4 C10 1.834915
P5 C19 1.844719
P5 C17 1.842815
P5 C18 1.832285
P6 C26 1.849762
P6 C27 1.841586
P6 C25 1.832038
N7 N8 1.152248
C9 H33 1.098291
C9 H34 1.097327
C9 H35 1.094826
C10 H37 1.098363
C10 H36 1.096343
C10 H38 1.096125
C11 C16 1.406345
C11 C12 1.402178
C12 C13 1.398452
C12 H39 1.090389
C13 C14 1.396428
C13 H40 1.091446
C14 C15 1.398742
C14 H41 1.091145
C15 C16 1.395358
C15 H42 1.091449
C16 H43 1.089799
C17 H44 1.098130
C17 H46 1.096955
C17 H45 1.094679
C18 H47 1.098014
C18 H48 1.096708
C18 H49 1.095397
C19 C20 1.403953
C19 C24 1.400816
C20 C21 1.394891
C20 H50 1.092049
C21 C22 1.398103
C21 H51 1.091810
C22 C23 1.396247
C22 H52 1.091399
C23 C24 1.397174
C23 H53 1.091456
C24 H54 1.089076
C25 H56 1.098213
C25 H57 1.095981
C25 H55 1.095823
C26 H60 1.097930
C26 H59 1.097714
C26 H58 1.093392
C27 C32 1.403752
C27 C28 1.399858
C28 C29 1.396825
C28 H61 1.089182
C29 C30 1.396515
C29 H62 1.091325
C30 C31 1.398029
C30 H63 1.091300
C31 C32 1.395138
C31 H64 1.091611
C32 H65 1.090537
C66 C79 1.437599
C66 C67 1.336265
C67 C68 1.438593
C68 C70 1.410699
C68 C69 1.409368
C69 C71 1.393031
C69 H74 1.090181
C70 C72 1.392956
C70 H75 1.089893
C71 C73 1.399423
C71 H76 1.091065
C72 C73 1.400791
C72 H77 1.091223
C73 H78 1.091085
C79 C81 1.410555
C79 C80 1.410547
C80 C82 1.393333
C80 H85 1.090084
C81 C83 1.392732
C81 H86 1.091429
C82 C84 1.400370
C82 H87 1.091166
C83 C84 1.399631
C83 H88 1.091004
C84 H89 1.091051
C90 C91 1.403867
C90 C92 1.402197
C91 C93 1.395854
C91 H96 1.091525
C92 C94 1.397944
C92 H97 1.091698
C93 C95 1.399450
C93 H98 1.091551
C94 C95 1.397417
C94 H99 1.091657
C95 H100 1.091297

Solvation input

CPCM Dielectric -0.02779897Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
Re 2.4000
Cl 2.1000
P 2.1600
N 1.8600
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -3720.22617765 Eh
Nuclear Repulsion 9205.40055854 Eh
Electronic Energy -12925.62673619 Eh
One Electron Energy -23475.61221376 Eh
Two Electron Energy 10549.98547758 Eh
Potential Energy -7376.21883559 Eh
Kinetic Energy 3655.99265795 Eh
Virial Ratio 2.01756938

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 40.13264 -39.61735 0.51529
y -54.16116 54.15006 -0.01110
z 41.57253 -41.31739 0.25514
μ [Debye] 1.46179

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -3720.22617765 Eh
CPCM Dielectric -0.02779897 Eh
Nuclear Repulsion 9205.40055854 Eh
Zero point vibrational energy 0.78045908 Eh
<S^2> -0 (expected value: 0)

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