GENERAL INFO

Title: /3r-xphos/3r-xphos-08-c3-boh3/3r-xphos-08-c3-boh3-orcasp 3r-xphos-08-c3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3976
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 O9 2.173133
Pd1 C17 1.979181
Pd1 P31 2.265480
Pd1 O7 2.169162
O2 H3 0.972126
O2 B4 1.452622
B4 O6 1.524247
B4 O5 1.442896
B4 O7 1.520841
O5 H29 0.971618
O6 H30 0.974940
O7 H8 0.978903
O9 H10 1.043593
O9 H11 0.976662
H12 C14 1.101477
H13 C15 1.102153
C14 C15 1.388551
C14 C17 1.434840
C15 C18 1.425873
H16 C19 1.101651
C17 C20 1.390087
C18 C21 1.442632
C18 C19 1.425564
C19 C22 1.387572
C20 C21 1.428274
C20 H24 1.097139
C21 C25 1.426949
C22 H23 1.100591
C22 C26 1.421836
C25 H27 1.101682
C25 C26 1.387201
C26 H28 1.100818
P31 C49 1.874248
P31 C32 1.890409
P31 C66 1.862655
C32 C33 1.538807
C32 H45 1.109597
C32 C46 1.539595
C33 H43 1.108668
C33 C34 1.534916
C33 H44 1.111427
C34 C37 1.533159
C34 H35 1.110320
C34 H36 1.111767
C37 H38 1.110091
C37 H39 1.113891
C37 C40 1.533443
C40 H42 1.110341
C40 H41 1.113043
C40 C46 1.538052
C46 H48 1.108266
C46 H47 1.111740
C49 C63 1.539722
C49 H62 1.113838
C49 C50 1.536463
C50 H61 1.108472
C50 C51 1.533591
C50 H60 1.108971
C51 H53 1.114365
C51 C54 1.532666
C51 H52 1.110272
C54 H56 1.112619
C54 H55 1.110274
C54 C57 1.533785
C57 C63 1.535060
C57 H58 1.114213
C57 H59 1.110639
C63 H64 1.112796
C63 H65 1.111032
C66 C75 1.422708
C66 C67 1.416336
C67 H74 1.098019
C67 C68 1.398316
C68 C70 1.401420
C68 H69 1.100311
C70 H71 1.100443
C70 C72 1.397781
C72 C75 1.417410
C72 H73 1.100068
C75 C76 1.502827
C76 C103 1.423672
C76 C77 1.425158
C77 C88 1.409520
C77 C78 1.528001
C78 C79 1.540073
C78 H83 1.107995
C78 C84 1.539255
C79 H82 1.106945
C79 H80 1.109988
C79 H81 1.109508
C84 H85 1.109080
C84 H86 1.110375
C84 H87 1.106997
C88 C90 1.404550
C88 H89 1.100147
C90 C91 1.404109
C90 C93 1.521342
C91 C103 1.406885
C91 H92 1.098878
C93 C95 1.536033
C93 H94 1.112014
C93 C99 1.539886
C95 H98 1.108859
C95 H97 1.109282
C95 H96 1.110728
C99 H100 1.110269
C99 H102 1.108546
C99 H101 1.109616
C103 C104 1.527177
C104 H105 1.111644
C104 C110 1.533451
C104 C106 1.540951
C106 H107 1.105960
C106 H109 1.109839
C106 H108 1.109559
C110 H111 1.108794
C110 H112 1.109347
C110 H113 1.107579

Solvation input

CPCM Dielectric -0.01651780Eh

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 -2539.30729020 Eh
Nuclear Repulsion 8570.93249863 Eh
Electronic Energy -11110.23978883 Eh
One Electron Energy -20603.85462106 Eh
Two Electron Energy 9493.61483224 Eh
Potential Energy -4990.18843057 Eh
Kinetic Energy 2450.88114037 Eh
Virial Ratio 2.03607933
MP2 Energy -2543.55086816 Eh
Dispersion correction -0.109044651 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 41.87371 -41.85004 0.02367
y 61.02978 -59.63710 1.39269
z 58.08310 -56.61526 1.46784
μ [Debye] 5.14341

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2539.3072902 Eh
CPCM Dielectric -0.0165178 Eh
Nuclear Repulsion 8570.93249863 Eh
MP2 Energy -2543.55086816 Eh
Dispersion correction -0.109044651 Eh

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