GENERAL INFO

Title: /adducts frq_opt_bch3_mo_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4668
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C35H53BClMoN2P4
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 -1

Bond distances

Atom1 Atom2 Distance
Mo1 Cl3 2.628987
Mo1 P4 2.482685
Mo1 P6 2.480325
Mo1 P5 2.467901
Mo1 P7 2.460239
Mo1 N8 1.852814
H2 C15 1.099024
P4 C15 1.856266
P4 C16 1.854226
P4 C14 1.840482
P5 C22 1.853064
P5 C24 1.848085
P5 C23 1.844499
P6 C30 1.851031
P6 C32 1.850350
P6 C31 1.835930
P7 C39 1.857722
P7 C40 1.851215
P7 C38 1.846244
N8 N9 1.197705
N9 B85 1.601152
H10 C15 1.096378
H11 C15 1.097417
H12 C17 1.089927
H13 C18 1.091884
C14 H84 1.099273
C14 H82 1.096905
C14 H83 1.095253
C16 C21 1.405290
C16 C17 1.403499
C17 C18 1.398784
C18 C19 1.397101
C19 C20 1.399149
C19 H46 1.091390
C20 C21 1.395767
C20 H47 1.091952
C21 H48 1.092920
C22 H49 1.099411
C22 H50 1.097285
C22 H51 1.095044
C23 H53 1.099332
C23 H54 1.096875
C23 H52 1.096656
C24 C29 1.406762
C24 C25 1.403230
C25 C26 1.398822
C25 H55 1.090676
C26 C27 1.397210
C26 H56 1.091911
C27 C28 1.399386
C27 H57 1.091375
C28 C29 1.395129
C28 H58 1.091871
C29 H59 1.089235
C30 H60 1.099146
C30 H62 1.097236
C30 H61 1.095488
C31 H63 1.098427
C31 H64 1.096957
C31 H65 1.095565
C32 C33 1.404752
C32 C37 1.400741
C33 C34 1.395342
C33 H66 1.093016
C34 C35 1.398916
C34 H67 1.092112
C35 C36 1.396390
C35 H68 1.091581
C36 C37 1.397426
C36 H69 1.091707
C37 H70 1.089216
C38 H72 1.099069
C38 H73 1.096418
C38 H71 1.095766
C39 H76 1.099304
C39 H75 1.097827
C39 H74 1.096850
C40 C45 1.404775
C40 C41 1.401152
C41 C42 1.397507
C41 H77 1.089628
C42 C43 1.396568
C42 H78 1.091846
C43 C44 1.398638
C43 H79 1.091604
C44 C45 1.395676
C44 H80 1.092060
C45 H81 1.092317
B85 C86 1.641112
B85 C90 1.639958
B85 C94 1.637699
C86 H87 1.105904
C86 H88 1.105271
C86 H89 1.104034
C90 H92 1.105551
C90 H91 1.104724
C90 H93 1.103406
C94 H95 1.105792
C94 H97 1.105787
C94 H96 1.105192

Solvation input

CPCM Dielectric -0.07073889Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
Mo 2.4000
H 1.3200
Cl 2.1000
P 2.1600
N 1.8600
C 2.0400
B 2.3040

Total SCF energy

Value Units
Total Energy -3395.04436055 Eh
Nuclear Repulsion 7695.43205172 Eh
Electronic Energy -11090.47641227 Eh
One Electron Energy -20056.44907405 Eh
Two Electron Energy 8965.97266178 Eh
Potential Energy -6733.85066762 Eh
Kinetic Energy 3338.80630707 Eh
Virial Ratio 2.01684376

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.03560 -1.59529 -1.55969
y -46.83044 49.48387 2.65343
z 17.65689 -17.61013 0.04677
μ [Debye] 7.82424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3395.04436055 Eh
CPCM Dielectric -0.07073889 Eh
Nuclear Repulsion 7695.43205172 Eh
Zero point vibrational energy 0.77519188 Eh

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