GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-40-ts-t2-p1 9a-cbujohnphos-40-ts-t2-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/644
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 2.032620
Pd1 P28 2.393806
Pd1 C9 2.019924
O2 H3 0.977699
O4 H6 0.977140
O4 B7 1.388509
O5 H26 0.981116
O5 B7 1.364042
B7 O8 1.377281
O8 H27 0.973662
C9 C10 1.392988
C9 C11 1.430432
C10 H21 1.101064
C10 C14 1.427173
C11 H19 1.100543
C11 C12 1.389585
C12 C13 1.425818
C12 H20 1.102521
C13 C14 1.443721
C13 C18 1.425366
C14 C15 1.427252
C15 C16 1.387474
C15 H24 1.101712
C16 C17 1.422076
C16 H25 1.100962
C17 H22 1.100729
C17 C18 1.387886
C18 H23 1.101857
P28 C51 1.869555
P28 C40 1.852615
P28 C29 1.861246
C29 C36 1.559450
C29 C30 1.561079
C29 H39 1.110305
C30 H31 1.107491
C30 H32 1.108858
C30 C33 1.546341
C33 C36 1.546911
C33 H34 1.105689
C33 H35 1.106862
C36 H38 1.107726
C36 H37 1.106845
C40 H50 1.111009
C40 C47 1.554832
C40 C41 1.547515
C41 C44 1.551603
C41 H43 1.108743
C41 H42 1.111015
C44 H46 1.108467
C44 H45 1.108680
C44 C47 1.551506
C47 H49 1.106758
C47 H48 1.108717
C51 C70 1.417589
C51 C52 1.427660
C52 C64 1.413079
C52 C53 1.496314
C53 C54 1.408846
C53 C62 1.409689
C54 C55 1.402611
C54 H61 1.100613
C55 H56 1.100515
C55 C57 1.404176
C57 H58 1.100501
C57 C59 1.404455
C59 C62 1.402771
C59 H60 1.099921
C62 H63 1.099263
C64 H65 1.100390
C64 C66 1.399757
C66 H69 1.100385
C66 C67 1.400635
C67 C70 1.400659
C67 H68 1.100466
C70 H71 1.096707
P72 C95 1.861564
P72 C84 1.875484
P72 C73 1.876436
C73 C80 1.557481
C73 H83 1.108483
C73 C74 1.554113
C74 H76 1.105933
C74 H75 1.108521
C74 C77 1.549964
C77 H78 1.108647
C77 C80 1.548473
C77 H79 1.108693
C80 H82 1.105795
C80 H81 1.105037
C84 H94 1.111221
C84 C91 1.561085
C84 C85 1.568288
C85 H86 1.105647
C85 C88 1.551914
C85 H87 1.110449
C88 H90 1.107835
C88 H89 1.108226
C88 C91 1.550311
C91 H92 1.105195
C91 H93 1.107828
C95 C114 1.414656
C95 C96 1.432001
C96 C97 1.489958
C96 C108 1.414388
C97 C98 1.409164
C97 C106 1.416045
C98 C99 1.403110
C98 H105 1.101475
C99 C100 1.402849
C99 H104 1.100889
C100 H101 1.101057
C100 C102 1.405513
C102 H103 1.101003
C102 C106 1.401412
C106 H107 1.101130
C108 H109 1.100418
C108 C110 1.399108
C110 H113 1.100391
C110 C111 1.400650
C111 C114 1.400475
C111 H112 1.100716
C114 H115 1.096716

Solvation input

CPCM Dielectric -0.02012995Eh

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 -3068.10968904 Eh
Nuclear Repulsion 10228.38488074 Eh
Electronic Energy -13296.49456978 Eh
One Electron Energy -24639.18178184 Eh
Two Electron Energy 11342.68721206 Eh
Potential Energy -6046.69345003 Eh
Kinetic Energy 2978.58376099 Eh
Virial Ratio 2.03005654
MP2 Energy -3072.73566398 Eh
Dispersion correction -0.123422305 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 49.71579 -51.03643 -1.32064
y 39.17757 -37.60208 1.57549
z -8.70742 7.18241 -1.52501
μ [Debye] 6.50616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3068.10968904 Eh
CPCM Dielectric -0.02012995 Eh
Nuclear Repulsion 10228.38488074 Eh
MP2 Energy -3072.73566398 Eh
Dispersion correction -0.123422305 Eh

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