GENERAL INFO

Title: /5c_TS/3-PyOTf Nidppf_5c_3PyOTf_A6_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494212
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C40H32F3FeNNiO3P2S
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
C1 C2 1.424040
C1 Fe19 2.061374
C1 H6 1.081804
C1 C5 1.426119
C2 Fe19 2.044706
C2 C3 1.439477
C2 H7 1.081880
C3 Fe19 2.034389
C3 C4 1.437826
C3 P20 1.820167
C4 H8 1.080814
C4 Fe19 2.039016
C4 C5 1.425517
C5 Fe19 2.056378
C5 H9 1.082143
C10 C12 1.425347
C10 H13 1.081876
C10 C11 1.426866
C10 Fe19 2.057131
C11 H15 1.081913
C11 C14 1.426802
C11 Fe19 2.050230
C12 C16 1.434081
C12 H17 1.081603
C12 Fe19 2.055833
C14 C16 1.439340
C14 H18 1.082221
C14 Fe19 2.033950
C16 P21 1.823847
C16 Fe19 2.043730
P20 C33 1.831572
P20 Ni66 2.176393
P20 C22 1.838475
P21 C55 1.841316
P21 C44 1.837081
P21 Ni66 2.216823
C22 C24 1.394886
C22 C23 1.399828
C23 H26 1.087016
C23 C25 1.389883
C24 C27 1.392306
C24 H28 1.085983
C25 H30 1.086320
C25 C29 1.393996
C27 C29 1.390624
C27 H31 1.086339
C29 H32 1.086330
C33 C34 1.399874
C33 C35 1.394155
C34 H37 1.087269
C34 C36 1.388255
C35 C38 1.391372
C35 H39 1.085437
C36 C40 1.393534
C36 H41 1.086289
C38 H42 1.085523
C38 C40 1.389491
C40 H43 1.086132
C44 C46 1.398455
C44 C45 1.398216
C45 H48 1.087614
C45 C47 1.390950
C46 H50 1.086496
C46 C49 1.391290
C47 H52 1.086188
C47 C51 1.392057
C49 H53 1.086273
C49 C51 1.392483
C51 H54 1.086354
C55 C56 1.396655
C55 C57 1.399627
C56 C58 1.391789
C56 H59 1.085957
C57 C60 1.390820
C57 H61 1.086512
C58 H63 1.086322
C58 C62 1.391576
C60 H64 1.086140
C60 C62 1.392090
C62 H65 1.086257
Ni66 C67 1.832549
Ni66 C80 2.101402
C67 C82 1.408661
C67 C80 1.416944
O68 S70 1.520648
C69 H71 1.087298
C69 C72 1.375943
C69 C80 1.415726
S70 C75 1.893895
S70 O74 1.464556
S70 O73 1.490650
C72 H76 1.088442
C72 N84 1.356893
C75 F77 1.344751
C75 F78 1.336561
C75 F79 1.341705
C80 H81 1.088654
C82 H83 1.088334
C82 N84 1.322024

Solvation input

CPCM Dielectric -0.02215246515333Eh

Parameters:
Epsilon 2.2706
Refrac 1.5011
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
Fe 1.9400
P 2.1200
Ni 1.8400
O 2.2940
S 2.4900
F 1.7300
N 1.8900

Total SCF energy

Value Units
Total Energy -5976.67825302811616 Eh
Nuclear Repulsion 10470.75274687930687 Eh
Electronic Energy -16448.95608278586587 Eh
One Electron Energy -29116.87420820166881 Eh
Two Electron Energy 12667.91812541580111 Eh
Potential Energy -11941.87703732802038 Eh
Kinetic Energy 5965.19878429990513 Eh
Virial Ratio 2.00192440673703

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 2.646262157 -0.033140437 2.613121721
y -39.844066075 35.851993669 -3.992072406
z 10.893813941 -10.389411488 0.504402453
μ [Debye] 12.195193198

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.67825303 Eh
Final Single Point Energy -5976.67825303 Eh
CPCM Dielectric -0.02215247 Eh
Nuclear Repulsion 10470.75274688 Eh

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