GENERAL INFO

Title: IntB_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337450
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C42H42FeN2O2P2Ru
Calculation type: Single point
Method: DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Ru1 O92 2.147496
Ru1 H83 1.614547
Ru1 N74 2.154857
Ru1 N4 2.279196
Ru1 P7 2.269268
Ru1 P6 2.254082
C2 H3 1.104654
C2 N4 1.454358
C2 C75 1.499286
C2 H81 1.104119
N4 H5 1.029584
N4 H82 1.018188
P6 C15 1.832251
P6 C27 1.858251
P6 C38 1.850784
P7 C60 1.847572
P7 C14 1.830344
P7 C49 1.844759
Fe8 C13 2.037507
Fe8 C10 2.031305
Fe8 C18 2.014420
Fe8 C17 2.032695
Fe8 C14 2.014613
Fe8 C16 2.016570
Fe8 C12 2.033519
Fe8 C9 2.037210
Fe8 C11 2.016647
Fe8 C15 2.011490
C9 C12 1.426529
C9 H19 1.090130
C9 C11 1.426112
C10 H20 1.089339
C10 C13 1.426646
C10 C14 1.437394
C11 H21 1.090545
C11 C15 1.437199
C12 C16 1.427590
C12 H22 1.090286
C13 H23 1.090103
C13 C17 1.425530
C14 C18 1.437569
C15 C16 1.438885
C16 H24 1.089993
C17 C18 1.425317
C17 H25 1.089902
C18 H26 1.090273
C27 C28 1.404013
C27 C29 1.399492
C28 H33 1.094784
C28 C30 1.393902
C29 H34 1.094576
C29 C31 1.396090
C30 H35 1.093126
C30 C32 1.396244
C31 H36 1.093049
C31 C32 1.394005
C32 H37 1.092983
C38 C40 1.401343
C38 C39 1.404373
C39 H44 1.095034
C39 C41 1.393127
C40 H45 1.094538
C40 C42 1.396536
C41 C43 1.396559
C41 H46 1.093502
C42 C43 1.394656
C42 H47 1.093313
C43 H48 1.092832
C49 C51 1.403604
C49 C50 1.401663
C50 H55 1.092549
C50 C52 1.394832
C51 C53 1.394553
C51 H56 1.094011
C52 H57 1.093288
C52 C54 1.394769
C53 H58 1.093252
C53 C54 1.395512
C54 H59 1.092856
C60 C62 1.402634
C60 C61 1.399486
C61 C63 1.395833
C61 H66 1.093099
C62 H67 1.094857
C62 C64 1.394124
C63 C65 1.394750
C63 H68 1.093420
C64 H69 1.093106
C64 C65 1.396227
C65 H70 1.093082
C71 C72 1.393955
C71 C76 1.390217
C71 H77 1.092126
C72 C73 1.387481
C72 H78 1.090936
C73 H79 1.092876
C73 N74 1.345603
N74 C75 1.350756
C75 C76 1.396401
C76 H80 1.092080
C84 C87 1.516595
C84 H86 1.122454
C84 O92 1.368620
C84 H85 1.121076
C87 H88 1.110275
C87 O90 1.409802
C87 H89 1.110349
O90 H91 0.963470

Solvation input

CPCM Dielectric -0.03747890Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
Ru 2.0700
C 1.8500
H 1.2000
N 1.8900
P 2.1200
Fe 1.9400
O 2.2940

Total SCF energy

Value Units
Total Energy -3927.07539020 Eh
Nuclear Repulsion 8835.84699447 Eh
Electronic Energy -12762.92238467 Eh
One Electron Energy -23035.58764974 Eh
Two Electron Energy 10272.66526507 Eh
Potential Energy -7783.54683264 Eh
Kinetic Energy 3856.47144244 Eh
Virial Ratio 2.01830791

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.52252 -36.01618 0.50634
y -0.90231 -1.08899 -1.99129
z 6.25384 -8.30634 -2.05249
μ [Debye] 7.38188

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3927.0753902 Eh
Final Single Point Energy -3927.0753902
CPCM Dielectric -0.0374789 Eh
Nuclear Repulsion 8835.84699447 Eh

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