GENERAL INFO

Title: /Benzylpyridinium/DLPNO-CCSDT pOiPr_BP_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197790
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 1.401843
C1 C6 1.396476
C1 O25 1.333712
C2 C3 1.374717
C2 H7 1.081681
C3 C4 1.397732
C3 H8 1.084873
C4 C11 1.490473
C4 C5 1.388599
C5 C6 1.385636
C5 H9 1.084798
C6 H10 1.079657
C11 N24 1.512698
C11 H12 1.089666
C11 H13 1.089391
C14 C16 1.372182
C14 N24 1.344133
C14 H17 1.081526
C15 C18 1.378714
C15 N24 1.337702
C15 H19 1.080532
C16 C20 1.389374
C16 H21 1.080552
C18 C20 1.383822
C18 H22 1.080511
C20 H23 1.082171
O25 C26 1.440833
C26 C32 1.518273
C26 C28 1.513670
C26 H27 1.094154
C28 H31 1.090430
C28 H29 1.089912
C28 H30 1.089044
C32 H33 1.090537
C32 H34 1.090336
C32 H35 1.090143

Total SCF energy

Value Units
Total Energy -707.87410317 Eh
Nuclear Repulsion 1129.64987317 Eh
Electronic Energy -1837.52397634 Eh
One Electron Energy -3186.44217346 Eh
Two Electron Energy 1348.91819711 Eh
Potential Energy -1415.15961634 Eh
Kinetic Energy 707.28551317 Eh
Virial Ratio 2.00083218
DLPNO-CCSD(T) CCSD Energy -710.77938798 Eh
DLPNO-CCSD(T) CCSD(T) Energy -710.91468624
T1 diagnostic 0.011007536

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.81802 -17.10582 -4.28780
y 3.83243 -3.38586 0.44657
z 2.22602 -1.74437 0.48164
μ [Debye] 11.02586

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -707.87410317 Eh
Final Single Point Energy -710.91468624
Nuclear Repulsion 1129.64987317 Eh
DLPNO-CCSD(T) CCSD Energy -710.77938798 Eh
DLPNO-CCSD(T) CCSD(T) Energy -710.91468624

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