GENERAL INFO

Title: 5_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292074
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H13N2
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 1.458287
C1 H8 1.089410
C1 H9 1.088664
C1 H10 1.086314
N2 C7 1.456889
N2 C3 1.310446
C3 N4 1.310639
C3 H11 1.082936
N4 C5 1.458243
N4 C6 1.456942
C5 H13 1.089314
C5 H12 1.088772
C5 H14 1.086503
C6 H16 1.089239
C6 H17 1.087617
C6 H15 1.084564
C7 H19 1.089157
C7 H18 1.087557
C7 H20 1.084630

Solvation input

CPCM Dielectric -0.07522306Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -305.77653366 Eh
Nuclear Repulsion 334.23827028 Eh
Electronic Energy -640.01480395 Eh
One Electron Energy -1064.19612134 Eh
Two Electron Energy 424.18131740 Eh
Potential Energy -611.14317536 Eh
Kinetic Energy 305.36664169 Eh
Virial Ratio 2.00134229
DLPNO-CCSD(T) CCSD Energy -307.12311214 Eh
DLPNO-CCSD(T) CCSD(T) Energy -307.17671257
T1 diagnostic 0.011275100

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00064 0.00323 0.00259
y -1.29671 1.57129 0.27458
z -0.11240 0.12840 0.01600
μ [Debye] 0.69914

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -305.77653366 Eh
CPCM Dielectric -0.07522306 Eh
Nuclear Repulsion 334.23827028 Eh
DLPNO-CCSD(T) CCSD Energy -307.12311214 Eh
DLPNO-CCSD(T) CCSD(T) Energy -307.17671257

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