GENERAL INFO

Title: /pa dlpno_ccsdt_neutral_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449037
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C8H8O2
Calculation type: Single point
Method: DLPNO-CCSD(T) tightpno

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.354594
O1 H11 0.967115
C2 C3 1.487588
C2 O10 1.205235
C3 C9 1.395375
C3 C4 1.404512
C4 C5 1.504002
C4 C6 1.392601
C5 H14 1.088365
C5 H12 1.087920
C5 H13 1.087924
C6 H15 1.082018
C6 C7 1.384572
C7 C8 1.385936
C7 H16 1.081766
C8 C9 1.381951
C8 H17 1.080823
C9 H18 1.078711

Total SCF energy

Value Units
Total Energy -457.55527132030574 Eh
Nuclear Repulsion 498.90086090708775 Eh
Electronic Energy -956.45617630225115 Eh
One Electron Energy -1612.45570380398112 Eh
Two Electron Energy 655.99952750172997 Eh
Potential Energy -914.76926369439320 Eh
Kinetic Energy 457.21399237408741 Eh
Virial Ratio 2.00074643154390
DLPNO-CCSD(T) CCSD Energy -459.4224941 Eh
DLPNO-CCSD(T) CCSD(T) Energy -459.51382097
T1 diagnostic 0.012675399

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.781280512 -0.049287442 0.731993070
y -5.375659586 5.220393506 -0.155266079
z 0.061277768 -0.078831302 -0.017553534
μ [Debye] 1.902497236

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -457.55527132 Eh
Final Single Point Energy -459.51382097 Eh
Nuclear Repulsion 498.90086091 Eh
DLPNO-CCSD(T) CCSD Energy -459.4224941 Eh
DLPNO-CCSD(T) CCSD(T) Energy -459.51382097

Report data Creative Commons License
This HTML file Creative Commons License