GENERAL INFO

Title: /pa dlpno_ccsdt_anion_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449021
Program: Orca 6.0.0 - RELEASE
Author: Renningholtz, Tim
Formula: C6H11O2
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 -1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.531937
C1 H11 1.094226
C1 H9 1.092259
C1 H10 1.092660
C2 C3 1.530316
C2 C4 1.530724
C2 C5 1.541069
C3 H14 1.087843
C3 H13 1.093130
C3 H12 1.094916
C4 H16 1.094364
C4 H17 1.091263
C4 H15 1.089306
C5 H18 1.094555
C5 H19 1.092096
C5 C6 1.555300
C6 O7 1.250636
C6 O8 1.254054

Total SCF energy

Value Units
Total Energy -383.54636259419459 Eh
Nuclear Repulsion 394.68064744375209 Eh
Electronic Energy -778.22705580735158 Eh
One Electron Energy -1317.40777339742863 Eh
Two Electron Energy 539.18071759007705 Eh
Potential Energy -766.86429364508945 Eh
Kinetic Energy 383.31793105089491 Eh
Virial Ratio 2.00059593231831
DLPNO-CCSD(T) CCSD Energy -385.20655767 Eh
DLPNO-CCSD(T) CCSD(T) Energy -385.27836612
T1 diagnostic 0.012637506

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -13.068553724 9.939445494 -3.129108230
y -1.027678657 0.408055160 -0.619623497
z 3.182729909 -2.378271838 0.804458072
μ [Debye] 8.361860391

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -383.54636259 Eh
Final Single Point Energy -385.27836612 Eh
Nuclear Repulsion 394.68064744 Eh
DLPNO-CCSD(T) CCSD Energy -385.20655767 Eh
DLPNO-CCSD(T) CCSD(T) Energy -385.27836612

Report data Creative Commons License
This HTML file Creative Commons License