GENERAL INFO

Title: /pa dlpno_ccsdt_anion_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449023
Program: Orca 6.0.0 - RELEASE
Author: Renningholtz, Tim
Formula: C8H15O2
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 1.092075
C1 H13 1.091261
C1 H11 1.092090
C1 C2 1.525028
C2 C3 1.523982
C2 H15 1.095217
C2 H14 1.093777
C3 C4 1.523101
C3 H16 1.092286
C3 H17 1.095454
C4 H19 1.093419
C4 H18 1.098518
C4 C5 1.525699
C5 H20 1.094761
C5 C8 1.561157
C5 C6 1.526575
C6 H21 1.097340
C6 C7 1.524590
C6 H22 1.092494
C7 H23 1.092305
C7 H25 1.092956
C7 H24 1.089734
C8 O9 1.249895
C8 O10 1.252950

Total SCF energy

Value Units
Total Energy -461.65051825281239 Eh
Nuclear Repulsion 547.55783670750361 Eh
Electronic Energy -1009.20823348022816 Eh
One Electron Energy -1728.31424340378044 Eh
Two Electron Energy 719.10600992355228 Eh
Potential Energy -923.03846063539390 Eh
Kinetic Energy 461.38794238258157 Eh
Virial Ratio 2.00056909998314
DLPNO-CCSD(T) CCSD Energy -463.69508315 Eh
DLPNO-CCSD(T) CCSD(T) Energy -463.78229814
T1 diagnostic 0.012002491

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 8.336648353 -6.342403576 1.994244777
y 7.131657474 -5.006127608 2.125529866
z 5.547796483 -4.050656963 1.497139521
μ [Debye] 8.328536246

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -461.65051825 Eh
Final Single Point Energy -463.78229814 Eh
Nuclear Repulsion 547.55783671 Eh
DLPNO-CCSD(T) CCSD Energy -463.69508315 Eh
DLPNO-CCSD(T) CCSD(T) Energy -463.78229814

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