GENERAL INFO

Title: 4_gas_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292134
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H12FN2
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
C1 N2 1.460915
C1 H11 1.088928
C1 H9 1.088617
C1 H10 1.085519
N2 C8 1.466704
N2 C3 1.308091
C3 F4 1.308743
C3 N5 1.308357
N5 C7 1.466681
N5 C6 1.460882
C6 H12 1.088694
C6 H13 1.088663
C6 H14 1.085434
C7 H16 1.089068
C7 H17 1.087649
C7 H15 1.084779
C8 H20 1.089113
C8 H19 1.087860
C8 H18 1.084645

Total SCF energy

Value Units
Total Energy -404.59117641 Eh
Nuclear Repulsion 427.84011495 Eh
Electronic Energy -832.43129135 Eh
One Electron Energy -1388.15001721 Eh
Two Electron Energy 555.71872586 Eh
Potential Energy -808.71601417 Eh
Kinetic Energy 404.12483777 Eh
Virial Ratio 2.00115395
DLPNO-CCSD(T) CCSD Energy -406.17826583 Eh
DLPNO-CCSD(T) CCSD(T) Energy -406.23950815
T1 diagnostic 0.010971315

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.33244 0.29247 -0.03997
y 7.82886 -6.97591 0.85295
z -1.91117 1.70507 -0.20610
μ [Debye] 2.23272

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -404.59117641 Eh
Nuclear Repulsion 427.84011495 Eh
DLPNO-CCSD(T) CCSD Energy -406.17826583 Eh
DLPNO-CCSD(T) CCSD(T) Energy -406.23950815

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