GENERAL INFO

Title: /3r-xphos/3r-xphos-22-c5/3r-xphos-22-c5-orcasp 3r-xphos-22-c5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3948
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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 C10 1.972878
Pd1 P31 2.271768
Pd1 O27 2.268194
Pd1 O2 2.083244
O2 B4 1.355467
H3 O27 1.021228
B4 O5 1.400591
B4 O6 1.396164
O5 H29 0.975286
O6 H30 0.976312
O7 H8 0.976697
O7 H9 0.982922
C10 C12 1.426353
C10 C11 1.392854
C11 H22 1.100759
C11 C15 1.428017
C12 C13 1.390678
C12 H20 1.095935
C13 H21 1.101919
C13 C14 1.425090
C14 C19 1.425503
C14 C15 1.443196
C15 C16 1.427012
C16 C17 1.386896
C16 H25 1.101349
C17 H26 1.100790
C17 C18 1.422035
C18 H23 1.100566
C18 C19 1.387092
C19 H24 1.101504
O27 H28 0.983689
P31 C49 1.875895
P31 C32 1.892074
P31 C66 1.859698
C32 C33 1.539389
C32 C46 1.539910
C32 H45 1.109980
C33 H44 1.111426
C33 H43 1.108394
C33 C34 1.534608
C34 H35 1.110288
C34 C37 1.533016
C34 H36 1.112169
C37 H38 1.110040
C37 H39 1.113786
C37 C40 1.533175
C40 H42 1.110248
C40 H41 1.112950
C40 C46 1.537992
C46 H48 1.107896
C46 H47 1.111745
C49 C50 1.536051
C49 H62 1.113196
C49 C63 1.540505
C50 C51 1.534724
C50 H61 1.109653
C50 H60 1.109085
C51 H53 1.113809
C51 C54 1.533581
C51 H52 1.110435
C54 C57 1.533512
C54 H55 1.110122
C54 H56 1.112833
C57 H58 1.113786
C57 H59 1.109990
C57 C63 1.534422
C63 H64 1.113245
C63 H65 1.110142
C66 C75 1.421428
C66 C67 1.416321
C67 H74 1.098348
C67 C68 1.398231
C68 C70 1.401703
C68 H69 1.100283
C70 C72 1.397837
C70 H71 1.100380
C72 H73 1.100109
C72 C75 1.417473
C75 C76 1.504105
C76 C77 1.426560
C76 C103 1.423117
C77 C78 1.528738
C77 C88 1.409405
C78 H83 1.108231
C78 C84 1.538648
C78 C79 1.540369
C79 H82 1.106719
C79 H80 1.109854
C79 H81 1.109340
C84 H86 1.109716
C84 H85 1.108902
C84 H87 1.106302
C88 H89 1.100561
C88 C90 1.406087
C90 C91 1.406576
C90 C93 1.521916
C91 H92 1.099403
C91 C103 1.409447
C93 C99 1.539120
C93 H94 1.110949
C93 C95 1.536786
C95 H98 1.107542
C95 H96 1.109919
C95 H97 1.108873
C99 H100 1.108421
C99 H102 1.109217
C99 H101 1.110180
C103 C104 1.526326
C104 C106 1.541789
C104 H105 1.112090
C104 C110 1.535704
C106 H107 1.109215
C106 H109 1.105786
C106 H108 1.109759
C110 H112 1.108982
C110 H113 1.109591
C110 H111 1.108950

Solvation input

CPCM Dielectric -0.02068345Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2539.29220099 Eh
Nuclear Repulsion 8466.41678677 Eh
Electronic Energy -11005.70898777 Eh
One Electron Energy -20392.30157907 Eh
Two Electron Energy 9386.59259130 Eh
Potential Energy -4990.15744829 Eh
Kinetic Energy 2450.86524730 Eh
Virial Ratio 2.03607989
MP2 Energy -2543.53636056 Eh
Dispersion correction -0.107388338 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.83164 21.41329 -0.41835
y 83.74804 -79.39585 4.35219
z -31.56713 31.82651 0.25938
μ [Debye] 11.13292

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2539.29220099 Eh
CPCM Dielectric -0.02068345 Eh
Nuclear Repulsion 8466.41678677 Eh
MP2 Energy -2543.53636056 Eh
Dispersion correction -0.107388338 Eh

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