GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-41-p1-boh3 9a-cbujohnphos-41-p1-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/643
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C50H57BO4P2Pd
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 2.104988
Pd1 C9 2.029008
Pd1 P72 2.283131
Pd1 P28 2.452313
O2 H3 0.978449
O4 H6 1.004901
O4 B7 1.378227
O5 H26 0.996987
O5 B7 1.382866
B7 O8 1.380202
O8 H27 0.973002
C9 C11 1.430745
C9 C10 1.389444
C10 H21 1.099656
C10 C14 1.428116
C11 C12 1.389090
C11 H19 1.102189
C12 C13 1.425568
C12 H20 1.102117
C13 C18 1.425596
C13 C14 1.442467
C14 C15 1.426669
C15 H24 1.101614
C15 C16 1.387288
C16 H25 1.100832
C16 C17 1.422000
C17 H22 1.100661
C17 C18 1.387534
C18 H23 1.101638
P28 C40 1.875457
P28 C29 1.880535
P28 C51 1.860330
C29 C30 1.557638
C29 H39 1.104572
C29 C36 1.554382
C30 H32 1.105366
C30 C33 1.543639
C30 H31 1.107697
C33 C36 1.547340
C33 H34 1.108397
C33 H35 1.107915
C36 H37 1.109079
C36 H38 1.104157
C40 C47 1.558115
C40 H50 1.110000
C40 C41 1.562586
C41 H43 1.105698
C41 C44 1.547505
C41 H42 1.108474
C44 C47 1.545052
C44 H45 1.108785
C44 H46 1.108616
C47 H48 1.110043
C47 H49 1.109333
C51 C70 1.415264
C51 C52 1.432347
C52 C53 1.488161
C52 C64 1.416418
C53 C54 1.409639
C53 C62 1.416636
C54 C55 1.401618
C54 H61 1.099958
C55 H56 1.099167
C55 C57 1.402525
C57 H58 1.100389
C57 C59 1.404703
C59 H60 1.100811
C59 C62 1.399970
C62 H63 1.099944
C64 H65 1.099163
C64 C66 1.397240
C66 C67 1.400630
C66 H69 1.100547
C67 C70 1.400073
C67 H68 1.100414
C70 H71 1.096899
P72 C73 1.861737
P72 C84 1.867560
P72 C95 1.857473
C73 H83 1.103400
C73 C74 1.558622
C73 C80 1.558285
C74 H75 1.109061
C74 C77 1.551463
C74 H76 1.107775
C77 H79 1.107577
C77 C80 1.550447
C77 H78 1.109120
C80 H82 1.106675
C80 H81 1.103996
C84 H94 1.109697
C84 C91 1.559653
C84 C85 1.554593
C85 H87 1.107748
C85 H86 1.104265
C85 C88 1.546808
C88 H90 1.108208
C88 H89 1.108016
C88 C91 1.546882
C91 H92 1.107556
C91 H93 1.106798
C95 C96 1.427130
C95 C114 1.411116
C96 C108 1.412556
C96 C97 1.491274
C97 C106 1.413902
C97 C98 1.409477
C98 H105 1.098150
C98 C99 1.403155
C99 C100 1.403530
C99 H104 1.100162
C100 C102 1.405167
C100 H101 1.100828
C102 C106 1.402209
C102 H103 1.100844
C106 H107 1.100968
C108 H109 1.100173
C108 C110 1.399482
C110 C111 1.399022
C110 H113 1.100337
C111 H112 1.099474
C111 C114 1.400850
C114 H115 1.095756

Solvation input

CPCM Dielectric -0.02195879Eh

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 -3068.16974935 Eh
Nuclear Repulsion 10304.41667176 Eh
Electronic Energy -13372.58642111 Eh
One Electron Energy -24788.85679793 Eh
Two Electron Energy 11416.27037682 Eh
Potential Energy -6046.65592271 Eh
Kinetic Energy 2978.48617336 Eh
Virial Ratio 2.03011046
MP2 Energy -3072.80781187 Eh
Dispersion correction -0.125701794 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.77321 18.16559 -1.60762
y 58.43593 -56.86175 1.57418
z -2.27013 -1.05345 -3.32358
μ [Debye] 10.20167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3068.16974935 Eh
CPCM Dielectric -0.02195879 Eh
Nuclear Repulsion 10304.41667176 Eh
MP2 Energy -3072.80781187 Eh
Dispersion correction -0.125701794 Eh

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