GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne13-ts-etrxt-et1/3m-cyjohnphos-6cne13-ts-etrxt-et1-orcasp 3m_cyjohnphos_6cne13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5466
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H51BNO4PPd
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 O15 2.118900
Pd1 P27 2.207700
Pd1 O25 1.985500
H2 C6 1.108807
H3 C5 1.107677
H4 C5 1.106409
C5 H9 1.108662
C5 C12 1.538642
C6 C11 1.528186
C6 H7 1.105967
C6 H8 1.108342
H10 C13 1.108236
C11 C13 1.537632
C11 O21 1.436549
C11 C12 1.589151
C12 C20 1.530769
C12 O16 1.430612
C13 H22 1.107903
C13 H14 1.106770
O15 H17 0.981314
O15 B19 1.562039
O16 B19 1.442862
H18 C20 1.109243
B19 O21 1.476591
B19 C62 1.630283
C20 H23 1.108205
C20 H24 1.105245
O25 H26 0.980044
P27 C78 1.843981
P27 C44 1.862173
P27 C36 1.864452
C28 H43 1.112575
C28 H42 1.109939
C28 C39 1.534496
C28 C29 1.533907
C29 H32 1.113641
C29 H31 1.110069
C29 C30 1.534414
C30 H34 1.113195
C30 H35 1.110271
C30 C33 1.537000
C33 H38 1.110128
C33 H37 1.108722
C33 C36 1.538810
C36 H60 1.111591
C36 C39 1.539830
C39 H41 1.111719
C39 H40 1.107021
C44 H61 1.112984
C44 C55 1.541056
C44 C45 1.540510
C45 H47 1.108751
C45 H48 1.111035
C45 C46 1.536826
C46 H50 1.113510
C46 H51 1.110092
C46 C49 1.533594
C49 H54 1.113476
C49 H53 1.109718
C49 C52 1.533033
C52 H56 1.113381
C52 H57 1.108743
C52 C55 1.533821
C55 H59 1.109437
C55 H58 1.107440
C62 C64 1.432262
C62 C63 1.398941
C63 H74 1.102817
C63 C67 1.425393
C64 C65 1.384916
C64 H72 1.101533
C65 C66 1.428743
C65 H73 1.101964
C66 C71 1.418781
C66 C67 1.443726
C67 C68 1.426801
C68 C69 1.384028
C68 H76 1.101416
C69 C70 1.431934
C69 H77 1.099128
C70 C99 1.433148
C70 C71 1.400174
C71 H75 1.100398
C78 C79 1.423859
C78 C97 1.411364
C79 C91 1.409472
C79 C80 1.491599
C80 C89 1.410178
C80 C81 1.411585
C81 C82 1.404119
C81 H88 1.100803
C82 C84 1.405180
C82 H83 1.099211
C84 H85 1.100518
C84 C86 1.404819
C86 H87 1.100447
C86 C89 1.403601
C89 H90 1.100760
C91 H92 1.100554
C91 C93 1.401201
C93 H94 1.100311
C93 C95 1.400799
C95 H96 1.100143
C95 C97 1.401311
C97 H98 1.097263
C99 N100 1.174935

Solvation input

CPCM Dielectric -0.02261153Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
H 1.2000
C 1.8500
O 2.2940
B 1.9200
P 2.1200
N 1.8900

Total SCF energy

Value Units
Total Energy -2436.27980334 Eh
Nuclear Repulsion 7615.48434065 Eh
Electronic Energy -10051.76414399 Eh
One Electron Energy -18550.92267812 Eh
Two Electron Energy 8499.15853413 Eh
Potential Energy -4784.50265645 Eh
Kinetic Energy 2348.22285311 Eh
Virial Ratio 2.03749940
MP2 Energy -2440.27585263 Eh
Dispersion correction -0.098114452 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.16695 12.36114 -3.80582
y -20.63110 22.50058 1.86948
z 70.38746 -69.55217 0.83529
μ [Debye] 10.98484

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2436.27980334 Eh
CPCM Dielectric -0.02261153 Eh
Nuclear Repulsion 7615.48434065 Eh
MP2 Energy -2440.27585263 Eh
Dispersion correction -0.098114452 Eh

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