GENERAL INFO

Title: /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B3_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494289
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 C5 1.426426
C1 C2 1.424855
C1 H6 1.081716
C1 Fe19 2.060818
C2 H7 1.082318
C2 C3 1.439541
C2 Fe19 2.035878
C3 P20 1.823776
C3 Fe19 2.029512
C3 C4 1.437089
C4 C5 1.426753
C4 Fe19 2.040603
C4 H8 1.080985
C5 Fe19 2.058651
C5 H9 1.082174
C10 Fe19 2.060552
C10 C12 1.425308
C10 H13 1.081998
C10 C11 1.425738
C11 Fe19 2.052920
C11 C14 1.426542
C11 H15 1.081935
C12 Fe19 2.051536
C12 H17 1.081254
C12 C16 1.436705
C14 Fe19 2.027139
C14 C16 1.440350
C14 H18 1.081365
C16 Fe19 2.038983
C16 P21 1.827667
P20 C22 1.842646
P20 C33 1.838758
P20 Ni66 2.165471
P21 C55 1.838794
P21 C44 1.847239
P21 Ni66 2.177655
C22 C23 1.398671
C22 C24 1.397133
C23 H26 1.087104
C23 C25 1.390412
C24 C27 1.392262
C24 H28 1.089759
C25 H30 1.086373
C25 C29 1.393614
C27 C29 1.391306
C27 H31 1.086309
C29 H32 1.086373
C33 C34 1.399303
C33 C35 1.396387
C34 H37 1.087724
C34 C36 1.388304
C35 H39 1.086620
C35 C38 1.391747
C36 C40 1.392205
C36 H41 1.086220
C38 H42 1.086209
C38 C40 1.389887
C40 H43 1.085577
C44 C45 1.400933
C44 C46 1.397110
C45 C47 1.388618
C45 H48 1.086407
C46 C49 1.393425
C46 H50 1.085149
C47 H52 1.086346
C47 C51 1.393559
C49 H53 1.086474
C49 C51 1.390012
C51 H54 1.086113
C55 C57 1.395400
C55 C56 1.399170
C56 C58 1.389610
C56 H59 1.087189
C57 H61 1.086838
C57 C60 1.392002
C58 C62 1.394387
C58 H63 1.086386
C60 H64 1.085740
C60 C62 1.390442
C62 H65 1.086378
Ni66 C67 2.002353
Ni66 C82 2.010954
C67 C82 1.447351
C67 C68 1.427478
C67 H71 1.088631
C68 O74 1.416612
C68 C72 1.363925
C69 N84 1.313589
C69 H70 1.092045
C69 C82 1.425558
C72 H73 1.086606
C72 N84 1.367961
O74 S75 1.643328
S75 O77 1.451890
S75 C78 1.901995
S75 O76 1.454892
C78 F81 1.334917
C78 F79 1.335730
C78 F80 1.334418
C82 H83 1.090709

Solvation input

CPCM Dielectric -0.02037439118159Eh

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 -5976.68879438177828 Eh
Nuclear Repulsion 10204.60967647757025 Eh
Electronic Energy -16182.82692657767257 Eh
One Electron Energy -28584.35496005182358 Eh
Two Electron Energy 12401.52803347415102 Eh
Potential Energy -11941.86112011041223 Eh
Kinetic Energy 5965.17232572863395 Eh
Virial Ratio 2.00193061793093

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 24.099056496 -22.156992530 1.942063966
y -24.512984417 21.162108257 -3.350876160
z -18.882778328 18.454940318 -0.427838010
μ [Debye] 9.904219170

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.68879438 Eh
Final Single Point Energy -5976.68879438 Eh
CPCM Dielectric -0.02037439 Eh
Nuclear Repulsion 10204.60967648 Eh

Report data Creative Commons License
This HTML file Creative Commons License