GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-67-t4ob-h2o/3x-tbubrettphos-67-t4ob-h2o-orcasp 3x-tbubrettphos-67-t4ob-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3444
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 P31 2.293900
Pd1 O25 2.067401
Pd1 O2 1.993792
O2 H3 0.978693
H4 C5 1.098058
C5 C7 1.429286
C5 C6 1.381352
C6 C10 1.431165
C6 H17 1.100909
C7 H15 1.098980
C7 C8 1.404869
C8 C9 1.431837
C8 H16 1.100949
C9 C10 1.439381
C9 C14 1.421301
C10 C11 1.422270
C11 C12 1.389054
C11 H20 1.101318
C12 C13 1.419112
C12 H21 1.100765
C13 H18 1.100570
C13 C14 1.389246
C14 H19 1.100856
H22 O24 0.974998
H23 O24 1.009114
O25 B26 1.360513
B26 O29 1.381714
B26 O28 1.406213
H27 O28 0.974466
O29 H30 0.994824
P31 C32 1.952595
P31 C101 1.943155
P31 C45 1.888923
C32 C37 1.544743
C32 C41 1.537696
C32 C33 1.538949
C33 H35 1.105059
C33 H36 1.105224
C33 H34 1.111129
C37 H39 1.104080
C37 H40 1.108019
C37 H38 1.111460
C41 H42 1.110646
C41 H44 1.105142
C41 H43 1.100482
C45 C46 1.432521
C45 C62 1.427813
C46 C52 1.400681
C46 O47 1.363808
O47 C48 1.412940
C48 H51 1.106340
C48 H50 1.112190
C48 H49 1.112917
C52 H53 1.096872
C52 C54 1.397145
C54 C56 1.398790
C54 H55 1.097312
C56 C62 1.434132
C56 O57 1.366917
O57 C58 1.412373
C58 H60 1.105676
C58 H61 1.113591
C58 H59 1.113794
C62 C63 1.509532
C63 C64 1.429120
C63 C90 1.418180
C64 C75 1.406554
C64 C65 1.528604
C65 C70 1.540137
C65 C66 1.537697
C65 H74 1.107120
C66 H68 1.110085
C66 H67 1.109189
C66 H69 1.108062
C70 H73 1.109591
C70 H72 1.107000
C70 H71 1.110176
C75 H76 1.101763
C75 C77 1.404180
C77 C88 1.403031
C77 C78 1.523445
C78 H79 1.112688
C78 C84 1.535588
C78 C80 1.540663
C80 H81 1.110033
C80 H83 1.109767
C80 H82 1.108309
C84 H85 1.107722
C84 H86 1.109004
C84 H87 1.109618
C88 C90 1.406993
C88 H89 1.101212
C90 C91 1.521321
C91 C93 1.538477
C91 H92 1.107475
C91 C97 1.534408
C93 H95 1.110241
C93 H94 1.106446
C93 H96 1.109530
C97 H100 1.110003
C97 H99 1.107253
C97 H98 1.107492
C101 C106 1.536855
C101 C102 1.539644
C101 C110 1.543761
C102 H105 1.108035
C102 H104 1.111754
C102 H103 1.103492
C106 H107 1.111413
C106 H109 1.103226
C106 H108 1.106886
C110 H112 1.103474
C110 H113 1.105944
C110 H111 1.109853

Solvation input

CPCM Dielectric -0.01932648Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2613.34114446 Eh
Nuclear Repulsion 8892.28742734 Eh
Electronic Energy -11505.62857180 Eh
One Electron Energy -21351.97820351 Eh
Two Electron Energy 9846.34963170 Eh
Potential Energy -5138.11507884 Eh
Kinetic Energy 2524.77393437 Eh
Virial Ratio 2.03507926
MP2 Energy -2617.67250427 Eh
Dispersion correction -0.110724699 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -122.44825 118.59116 -3.85710
y 43.63636 -44.20383 -0.56748
z 24.32650 -23.13905 1.18746
μ [Debye] 10.35896

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.34114446 Eh
CPCM Dielectric -0.01932648 Eh
Nuclear Repulsion 8892.28742734 Eh
MP2 Energy -2617.67250427 Eh
Dispersion correction -0.110724699 Eh

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