GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-08-c3-boh3 3o-tbubrettphos-08-c3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/834
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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 2.160046
Pd1 C17 1.982202
Pd1 P31 2.303777
Pd1 O7 2.180996
O2 H3 0.974725
O2 B4 1.512412
B4 O6 1.458445
B4 O5 1.442623
B4 O7 1.534766
O5 H29 0.971261
O6 H30 0.972075
O7 H8 0.974534
O9 H10 1.054391
O9 H11 0.976066
H12 C14 1.101010
H13 C15 1.102055
C14 C15 1.387255
C14 C17 1.435551
C15 C18 1.425942
H16 C19 1.101619
C17 C20 1.391911
C18 C19 1.425160
C18 C21 1.441745
C19 C22 1.388221
C20 H24 1.097507
C20 C21 1.428454
C21 C25 1.426269
C22 H23 1.100585
C22 C26 1.421618
C25 H27 1.101713
C25 C26 1.387928
C26 H28 1.100846
P31 C58 1.904170
P31 C45 1.957597
P31 C32 1.937518
C32 C37 1.547643
C32 C33 1.534586
C32 C41 1.532259
C33 H34 1.105723
C33 H36 1.104435
C33 H35 1.110781
C37 H38 1.110193
C37 H39 1.102954
C37 H40 1.110521
C41 H44 1.098812
C41 H43 1.110614
C41 H42 1.103598
C45 C54 1.538437
C45 C50 1.533046
C45 C46 1.539427
C46 H48 1.104508
C46 H49 1.110318
C46 H47 1.104648
C50 H52 1.110940
C50 H53 1.106294
C50 H51 1.101449
C54 H55 1.111605
C54 H57 1.105208
C54 H56 1.103867
C58 C59 1.441848
C58 C75 1.430515
C59 O70 1.357620
C59 C60 1.400619
C60 H61 1.096994
C60 C62 1.395936
C62 H63 1.097285
C62 C64 1.398173
C64 O65 1.369694
C64 C75 1.433540
O65 C66 1.412690
C66 H69 1.113592
C66 H67 1.105714
C66 H68 1.113707
O70 C71 1.418808
C71 H72 1.112947
C71 H73 1.108328
C71 H74 1.112620
C75 C76 1.510347
C76 C103 1.422477
C76 C77 1.430680
C77 C78 1.531330
C77 C88 1.404898
C78 H83 1.109450
C78 C79 1.541764
C78 C84 1.536893
C79 H82 1.103601
C79 H80 1.110159
C79 H81 1.108516
C84 H87 1.109880
C84 H86 1.106422
C84 H85 1.106841
C88 H89 1.099400
C88 C90 1.404780
C90 C93 1.521198
C90 C91 1.399984
C91 H92 1.101606
C91 C103 1.408782
C93 C95 1.539093
C93 H94 1.112283
C93 C99 1.537045
C95 H98 1.108554
C95 H97 1.109675
C95 H96 1.109975
C99 H102 1.109751
C99 H100 1.109382
C99 H101 1.108329
C103 C104 1.526844
C104 H105 1.106611
C104 C106 1.541548
C104 C110 1.538912
C106 H108 1.110068
C106 H109 1.104210
C106 H107 1.109802
C110 H113 1.109425
C110 H112 1.108819
C110 H111 1.106755

Solvation input

CPCM Dielectric -0.01858007Eh

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 -2613.35045226 Eh
Nuclear Repulsion 8683.70608515 Eh
Electronic Energy -11297.05653741 Eh
One Electron Energy -20934.25864906 Eh
Two Electron Energy 9637.20211165 Eh
Potential Energy -5138.17598728 Eh
Kinetic Energy 2524.82553502 Eh
Virial Ratio 2.03506180
MP2 Energy -2617.68019199 Eh
Dispersion correction -0.108193534 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -238.08903 235.87635 -2.21268
y 11.82424 -11.90635 -0.08211
z 32.70545 -31.46971 1.23574
μ [Debye] 6.44522

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.35045226 Eh
CPCM Dielectric -0.01858007 Eh
Nuclear Repulsion 8683.70608515 Eh
MP2 Energy -2617.68019199 Eh
Dispersion correction -0.108193534 Eh

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