GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne16-et2/3t-tbujohnphos-6cne16-et2-orcasp 3t_tbujohnphos_6cne16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5312
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H47BNO4PPd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 O2 1.992887
Pd1 C75 2.005035
Pd1 O17 2.223120
Pd1 P27 2.459616
O2 H3 0.977162
H4 C8 1.108025
H5 C7 1.107538
H6 C7 1.105333
C7 C14 1.524621
C7 H11 1.108196
C8 H9 1.107483
C8 H10 1.107212
C8 C13 1.532433
H12 C15 1.105300
C13 O23 1.457050
C13 C15 1.525012
C13 C14 1.591073
C14 C22 1.529910
C14 O18 1.465730
C15 H16 1.108154
C15 H24 1.107543
O17 H19 0.986469
O17 B21 1.383955
O18 B21 1.371441
H20 C22 1.107279
B21 O23 1.367772
C22 H26 1.106894
C22 H25 1.105490
P27 C28 1.923397
P27 C29 1.867392
P27 C30 1.940110
C28 C36 1.541073
C28 C34 1.536036
C28 C35 1.541996
C29 C59 1.415372
C29 C55 1.427586
C30 C33 1.540789
C30 C32 1.544948
C30 C31 1.537250
C31 H41 1.106193
C31 H40 1.106353
C31 H42 1.111400
C32 H43 1.108172
C32 H44 1.111838
C32 H45 1.106309
C33 H39 1.106048
C33 H38 1.111115
C33 H37 1.106960
C34 H52 1.111240
C34 H53 1.105646
C34 H54 1.106877
C35 H48 1.110093
C35 H47 1.111119
C35 H46 1.109101
C36 H49 1.109103
C36 H51 1.111228
C36 H50 1.107547
C55 C56 1.417697
C55 C60 1.490267
C56 C57 1.397261
C56 H61 1.100307
C57 C58 1.401161
C57 H63 1.100477
C58 H64 1.100435
C58 C59 1.399471
C59 H62 1.095651
C60 C65 1.418733
C60 C69 1.412958
C65 H72 1.101321
C65 C66 1.405864
C66 C67 1.405497
C66 H73 1.100393
C67 C68 1.402437
C67 H70 1.100318
C68 H71 1.099763
C68 C69 1.405252
C69 H74 1.096264
C75 C77 1.432092
C75 C76 1.393989
C76 H87 1.100784
C76 C80 1.424953
C77 C78 1.387076
C77 H85 1.101030
C78 H86 1.102060
C78 C79 1.427260
C79 C80 1.444068
C79 C84 1.419591
C80 C81 1.427944
C81 H89 1.101353
C81 C82 1.382417
C82 C83 1.433296
C82 H90 1.099230
C83 C91 1.432842
C83 C84 1.399351
C84 H88 1.100355
C91 N92 1.175095

Solvation input

CPCM Dielectric -0.02133644Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
B 1.9200
P 2.1200
N 1.8900

Total SCF energy

Value Units
Total Energy -2281.92251784 Eh
Nuclear Repulsion 6636.24794370 Eh
Electronic Energy -8918.17046154 Eh
One Electron Energy -16388.18771304 Eh
Two Electron Energy 7470.01725149 Eh
Potential Energy -4476.39856800 Eh
Kinetic Energy 2194.47605017 Eh
Virial Ratio 2.03984845
MP2 Energy -2285.62773048 Eh
Dispersion correction -0.089428529 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -42.03273 37.34372 -4.68901
y -78.22644 77.85443 -0.37201
z 3.49845 -4.43551 -0.93707
μ [Debye] 12.19092

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2281.92251784 Eh
CPCM Dielectric -0.02133644 Eh
Nuclear Repulsion 6636.2479437 Eh
MP2 Energy -2285.62773048 Eh
Dispersion correction -0.089428529 Eh

Report data Creative Commons License
This HTML file Creative Commons License