GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT Delta9_THC_Ag_217frag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291972
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C14H17O2
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 1

Bond distances

Atom1 Atom2 Distance
O1 C5 1.530915
O1 C11 1.259519
O2 C14 1.288049
O2 H33 0.962615
C3 C5 1.550730
C3 C6 1.531786
C3 C4 1.525318
C3 H17 1.097192
C4 C9 1.443823
C4 C7 1.332108
C5 C12 1.517436
C5 C13 1.512941
C6 C8 1.522736
C6 H18 1.091642
C6 H19 1.089610
C7 C14 1.487469
C7 C11 1.451747
C8 C10 1.501254
C8 H21 1.096005
C8 H20 1.091485
C9 C10 1.341154
C9 H22 1.084304
C10 C16 1.491292
C11 C15 1.413650
C12 H24 1.090616
C12 H23 1.088654
C12 H25 1.088384
C13 H28 1.089233
C13 H26 1.088634
C13 H27 1.088627
C14 C15 1.393880
C15 H29 1.075850
C16 H30 1.092368
C16 H32 1.092313
C16 H31 1.087994

Total SCF energy

Value Units
Total Energy -689.75587237 Eh
Nuclear Repulsion 1127.43565555 Eh
Electronic Energy -1817.19152791 Eh
One Electron Energy -3159.08063721 Eh
Two Electron Energy 1341.88910929 Eh
Potential Energy -1379.00421604 Eh
Kinetic Energy 689.24834367 Eh
Virial Ratio 2.00073635
DLPNO-CCSD(T) CCSD Energy -692.54475078 Eh
DLPNO-CCSD(T) CCSD(T) Energy -692.66984488
T1 diagnostic 0.012746091

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 14.46179 -14.18338 0.27841
y -10.82586 11.28539 0.45953
z 2.25730 -2.15064 0.10666
μ [Debye] 1.39232

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -689.75587237 Eh
Final Single Point Energy -692.66984488
Nuclear Repulsion 1127.43565555 Eh
DLPNO-CCSD(T) CCSD Energy -692.54475078 Eh
DLPNO-CCSD(T) CCSD(T) Energy -692.66984488

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