GENERAL INFO

Title: 4_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292070
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 1.462439
C1 H11 1.088942
C1 H9 1.087672
C1 H10 1.084544
N2 C8 1.459422
N2 C3 1.305518
C3 F4 1.311979
C3 N5 1.306036
N5 C6 1.463067
N5 C7 1.459865
C6 H12 1.088969
C6 H14 1.087390
C6 H13 1.084758
C7 H17 1.088347
C7 H15 1.088181
C7 H16 1.085451
C8 H20 1.088274
C8 H19 1.088227
C8 H18 1.085368

Solvation input

CPCM Dielectric -0.07438370Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -404.66469431 Eh
Nuclear Repulsion 428.42618481 Eh
Electronic Energy -833.09087912 Eh
One Electron Energy -1389.07831001 Eh
Two Electron Energy 555.98743089 Eh
Potential Energy -808.80396725 Eh
Kinetic Energy 404.13927294 Eh
Virial Ratio 2.00130010
DLPNO-CCSD(T) CCSD Energy -406.25155117 Eh
DLPNO-CCSD(T) CCSD(T) Energy -406.31271997
T1 diagnostic 0.010975288

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.42995 0.37830 -0.05166
y -7.58041 6.63319 -0.94721
z 2.91193 -2.54987 0.36206
μ [Debye] 2.58086

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -404.66469431 Eh
CPCM Dielectric -0.0743837 Eh
Nuclear Repulsion 428.42618481 Eh
DLPNO-CCSD(T) CCSD Energy -406.25155117 Eh
DLPNO-CCSD(T) CCSD(T) Energy -406.31271997

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