GENERAL INFO

Title: 3-BrQ_ACN_1a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216809
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C11H10BrN2
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
Br1 C10 1.869272
N2 C4 1.364506
N2 C11 1.318496
N2 H18 1.037115
C3 C5 1.415649
C3 C4 1.410273
C3 C6 1.407587
C4 C7 1.404868
C5 C8 1.362959
C5 H13 1.082223
C6 C10 1.372928
C6 H12 1.083185
C7 C9 1.365641
C7 H14 1.082140
C8 C9 1.412767
C8 H15 1.081493
C9 H16 1.081865
C10 C11 1.394210
C11 H17 1.081453
C19 C21 1.451609
C19 N20 1.144869
C21 H24 1.088707
C21 H22 1.088698
C21 H23 1.088671

Total SCF energy

Value Units
Total Energy -3103.69908682 Eh
Nuclear Repulsion 1043.69132222 Eh
Electronic Energy -4147.39040903 Eh
One Electron Energy -6359.30642977 Eh
Two Electron Energy 2211.91602074 Eh
Potential Energy -6206.84151564 Eh
Kinetic Energy 3103.14242882 Eh
Virial Ratio 2.00017939
DLPNO-CCSD(T) CCSD Energy -3106.10902768 Eh
DLPNO-CCSD(T) CCSD(T) Energy -3106.22670337
T1 diagnostic 0.011806229

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.95678 4.63542 -1.32136
y 50.41003 -47.32861 3.08142
z 0.09873 -0.08509 0.01364
μ [Debye] 8.52216

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3103.69908682 Eh
Nuclear Repulsion 1043.69132222 Eh
DLPNO-CCSD(T) CCSD Energy -3106.10902768 Eh
DLPNO-CCSD(T) CCSD(T) Energy -3106.22670337

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