Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn14-ts-t1-t2/3t-tbujohnphos-6cn14-ts-t1-t2-orcasp 3t_tbujohnphos_6cn14_ts_t1_t2 |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5352 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C31H37BNO4PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | O2 | 1.988789 |
Pd1 | O4 | 2.092893 |
Pd1 | C9 | 2.192695 |
Pd1 | P27 | 2.331492 |
O2 | H3 | 0.977643 |
O4 | H6 | 0.983765 |
O4 | B7 | 1.489222 |
O5 | B7 | 1.422157 |
O5 | H26 | 0.970334 |
B7 | O8 | 1.427552 |
B7 | C9 | 1.913416 |
O8 | H25 | 0.971165 |
C9 | C11 | 1.438722 |
C9 | C10 | 1.404106 |
C10 | C14 | 1.423019 |
C10 | H21 | 1.102170 |
C11 | H19 | 1.099259 |
C11 | C12 | 1.384282 |
C12 | H20 | 1.101777 |
C12 | C13 | 1.429046 |
C13 | C18 | 1.419214 |
C13 | C14 | 1.444558 |
C14 | C15 | 1.427806 |
C15 | C16 | 1.382520 |
C15 | H23 | 1.100947 |
C16 | H24 | 1.099021 |
C16 | C17 | 1.432678 |
C17 | C18 | 1.399272 |
C17 | C75 | 1.433639 |
C18 | H22 | 1.100060 |
P27 | C49 | 1.938526 |
P27 | C62 | 1.920043 |
P27 | C28 | 1.862662 |
C28 | C47 | 1.415776 |
C28 | C29 | 1.427040 |
C29 | C41 | 1.417496 |
C29 | C30 | 1.490618 |
C30 | C31 | 1.411856 |
C30 | C39 | 1.416214 |
C31 | H38 | 1.095681 |
C31 | C32 | 1.403323 |
C32 | H33 | 1.100041 |
C32 | C34 | 1.403133 |
C34 | C36 | 1.403617 |
C34 | H35 | 1.100553 |
C36 | H37 | 1.099877 |
C36 | C39 | 1.404619 |
C39 | H40 | 1.101193 |
C41 | C43 | 1.397113 |
C41 | H42 | 1.100142 |
C43 | H44 | 1.100413 |
C43 | C45 | 1.400917 |
C45 | H46 | 1.100287 |
C45 | C47 | 1.398917 |
C47 | H48 | 1.095674 |
C49 | C50 | 1.546021 |
C49 | C58 | 1.538431 |
C49 | C54 | 1.540512 |
C50 | H51 | 1.111199 |
C50 | H52 | 1.106404 |
C50 | H53 | 1.108039 |
C54 | H55 | 1.110574 |
C54 | H57 | 1.107117 |
C54 | H56 | 1.106991 |
C58 | H60 | 1.106233 |
C58 | H61 | 1.106160 |
C58 | H59 | 1.110735 |
C62 | C63 | 1.537248 |
C62 | C67 | 1.541038 |
C62 | C71 | 1.540723 |
C63 | H65 | 1.105219 |
C63 | H66 | 1.106787 |
C63 | H64 | 1.110964 |
C67 | H69 | 1.110808 |
C67 | H68 | 1.109618 |
C67 | H70 | 1.107650 |
C71 | H74 | 1.110952 |
C71 | H72 | 1.107184 |
C71 | H73 | 1.108590 |
C75 | N76 | 1.174634 |
CPCM Dielectric | -0.02082625Eh |
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 |
N | 1.8900 |
Value | Units | |
---|---|---|
Total Energy | -2048.02176026 | Eh |
Nuclear Repulsion | 5247.21852286 | Eh |
Electronic Energy | -7295.24028312 | Eh |
One Electron Energy | -13300.41138555 | Eh |
Two Electron Energy | 6005.17110243 | Eh |
Potential Energy | -4009.65329429 | Eh |
Kinetic Energy | 1961.63153403 | Eh |
Virial Ratio | 2.04403999 | |
MP2 Energy | -2051.26245337 | Eh |
Dispersion correction | -0.076687624 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 31.02457 | -27.51501 | 3.50956 |
y | -15.22933 | 15.98897 | 0.75964 |
z | 7.35087 | -7.85239 | -0.50152 |
μ [Debye] | 9.21576 |
Total Energy | -2048.02176026 | Eh |
CPCM Dielectric | -0.02082625 | Eh |
Nuclear Repulsion | 5247.21852286 | Eh |
MP2 Energy | -2051.26245337 | Eh |
Dispersion correction | -0.076687624 | Eh |