GENERAL INFO

Title: /pa dlpno_ccsdt_anion_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449034
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C8H7O2
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 H12 1.090608
C1 H13 1.091512
C1 H11 1.091534
C1 C2 1.508187
C2 C3 1.389797
C2 C10 1.392847
C3 H14 1.084840
C3 C4 1.391100
C4 C5 1.385644
C4 H15 1.084096
C5 H16 1.081307
C5 C6 1.391893
C6 C7 1.550398
C6 C10 1.387309
C7 O8 1.248193
C7 O9 1.248380
C10 H17 1.083262

Total SCF energy

Value Units
Total Energy -456.99162041112550 Eh
Nuclear Repulsion 474.67895666449630 Eh
Electronic Energy -931.67069018508801 Eh
One Electron Energy -1576.29773382883764 Eh
Two Electron Energy 644.62704364374963 Eh
Potential Energy -913.65706022846985 Eh
Kinetic Energy 456.66543981734435 Eh
Virial Ratio 2.00071426599287
DLPNO-CCSD(T) CCSD Energy -458.86467618 Eh
DLPNO-CCSD(T) CCSD(T) Energy -458.95844546
T1 diagnostic 0.013083580

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -12.138460519 8.326981392 -3.811479127
y 2.215134550 -0.622266051 1.592868499
z 1.041039826 -0.444468430 0.596571397
μ [Debye] 10.608924272

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -456.99162041 Eh
Final Single Point Energy -458.95844546 Eh
Nuclear Repulsion 474.67895666 Eh
DLPNO-CCSD(T) CCSD Energy -458.86467618 Eh
DLPNO-CCSD(T) CCSD(T) Energy -458.95844546

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