GENERAL INFO

Title: /Benzylpyridinium/DLPNO-CCSDT pOiPr_BP_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197788
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C15H18NO
Calculation type: Single point
Method: DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.403380
C1 C6 1.396921
C1 O25 1.333790
C2 C3 1.374580
C2 H7 1.081762
C3 C4 1.397329
C3 H8 1.084993
C4 C11 1.490382
C4 C5 1.388413
C5 C6 1.385695
C5 H9 1.084926
C6 H10 1.077246
C11 N24 1.513130
C11 H12 1.089675
C11 H13 1.089516
C14 C16 1.372110
C14 N24 1.344267
C14 H17 1.081633
C15 C18 1.378902
C15 N24 1.337583
C15 H19 1.080630
C16 C20 1.389617
C16 H21 1.080624
C18 C20 1.383736
C18 H22 1.080585
C20 H23 1.082245
O25 C26 1.445464
C26 C28 1.519972
C26 C32 1.519525
C26 H27 1.090118
C28 H29 1.090312
C28 H30 1.089801
C28 H31 1.089056
C32 H35 1.090297
C32 H34 1.089643
C32 H33 1.088975

Total SCF energy

Value Units
Total Energy -707.86673702 Eh
Nuclear Repulsion 1135.68438622 Eh
Electronic Energy -1843.55112324 Eh
One Electron Energy -3198.51761383 Eh
Two Electron Energy 1354.96649060 Eh
Potential Energy -1415.14117859 Eh
Kinetic Energy 707.27444157 Eh
Virial Ratio 2.00083743
DLPNO-CCSD(T) CCSD Energy -710.7730667 Eh
DLPNO-CCSD(T) CCSD(T) Energy -710.90851238
T1 diagnostic 0.010993586

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -11.84718 15.93532 4.08814
y 2.58300 -2.21439 0.36860
z -4.49609 3.90673 -0.58936
μ [Debye] 10.54039

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -707.86673702 Eh
Nuclear Repulsion 1135.68438622 Eh
DLPNO-CCSD(T) CCSD Energy -710.7730667 Eh
DLPNO-CCSD(T) CCSD(T) Energy -710.90851238

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