Title: /PaperStructures/Solvation/dlpno/vacuum TS2NW
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23358
Program: Orca 4.0.1.2 - RELEASE
Author: Pérez-Soto, Raúl
Formula: C15H30N2O2
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 C7 1.459677
C1 C2 1.400052
C1 C6 1.399871
C2 C3 1.387270
C2 H8 1.080240
C3 C4 1.392409
C3 H31 1.081746
C4 C5 1.392135
C4 H10 1.081991
C5 C6 1.386668
C5 H30 1.081645
C6 H9 1.081728
C7 N11 1.288371
C7 H20 1.079543
N11 C12 1.460640
N11 H13 1.049981
C12 C14 1.524337
C12 H16 1.091931
C12 H15 1.089576
C14 C27 1.527698
C14 H18 1.093747
C14 H17 1.092543
O19 H23 1.188544
O19 H21 0.962112
O22 H23 1.248362
O22 H24 0.961201
H25 N49 1.033790
H26 N49 1.013747
C27 C32 1.526551
C27 H29 1.094011
C27 H28 1.093839
C32 H35 1.092576
C32 H34 1.092537
C32 H33 1.091540
C36 C39 1.524199
C36 N49 1.466716
C36 H38 1.098150
C36 H37 1.092720
C39 C42 1.527499
C39 H41 1.095814
C39 H40 1.094435
C42 C45 1.527059
C42 H44 1.094439
C42 H43 1.094108
C45 H47 1.092805
C45 H46 1.092755
C45 H48 1.091814

Total SCF energy

Value Units
Total Energy -844.34689893 Eh
Nuclear Repulsion 1509.12943953 Eh
Electronic Energy -2353.47633846 Eh
One Electron Energy -4148.54207971 Eh
Two Electron Energy 1795.06574125 Eh
Potential Energy -1687.69293179 Eh
Kinetic Energy 843.34603286 Eh
Virial Ratio 2.00118678
DLPNO-CCSD(T) CCSD Energy -847.96592868 Eh
DLPNO-CCSD(T) CCSD(T) Energy -848.11592544
T1 diagnostic 0.010505575

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -29.55531 29.10933 -0.44598
y -0.48485 -0.69649 -1.18134
z -5.27844 7.07352 1.79508
μ [Debye] 5.57853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -844.34689893 Eh
Nuclear Repulsion 1509.12943953 Eh
DLPNO-CCSD(T) CCSD Energy -847.96592868 Eh
DLPNO-CCSD(T) CCSD(T) Energy -848.11592544

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