GENERAL INFO

Title: /CCSD(T)/IPA IPA_solvent_CCSD(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485193
Program: Orca 6.0.1 - RELEASE
Author: McLachlan, Dawson
Formula: C3H8O
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 0

Bond distances

Atom1 Atom2 Distance
C1 H4 1.094999
C1 H3 1.090905
C1 H2 1.092541
C1 C5 1.523381
C5 H12 1.093301
C5 C6 1.523396
C5 O10 1.427134
C6 H7 1.090908
C6 H8 1.094992
C6 H9 1.092543
O10 H11 0.960307

Total SCF energy

Value Units
Total Energy -193.20183764831145 Eh
Nuclear Repulsion 134.75507673897394 Eh
Electronic Energy -327.95691438728539 Eh
One Electron Energy -529.19883621553493 Eh
Two Electron Energy 201.24192182824953 Eh
Potential Energy -386.20147878968049 Eh
Kinetic Energy 192.99964114136904 Eh
Virial Ratio 2.00104765224301
DLPNO-CCSD(T) CCSD Energy -194.01637848 Eh
DLPNO-CCSD(T) CCSD(T) Energy -194.04496682
T1 diagnostic 0.008751114

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.924797978 0.559495674 -0.365302304
y -3.736472055 3.151467629 -0.585004426
z 0.001006751 -0.001277483 -0.000270732
μ [Debye] 1.753059533

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -193.20183765 Eh
Final Single Point Energy -194.04496682 Eh
Nuclear Repulsion 134.75507674 Eh
DLPNO-CCSD(T) CCSD Energy -194.01637848 Eh
DLPNO-CCSD(T) CCSD(T) Energy -194.04496682

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