GENERAL INFO

Title: DMAP_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292114
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C7H10N2
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 N2 1.444966
C1 H10 1.093146
C1 H12 1.093069
C1 H11 1.085961
N2 C3 1.444825
N2 C4 1.353469
C3 H14 1.093270
C3 H13 1.093028
C3 H15 1.086078
C4 C5 1.409244
C4 C9 1.409242
C5 C6 1.380362
C5 H16 1.080528
C6 N7 1.330621
C6 H17 1.085501
N7 C8 1.330393
C8 C9 1.380186
C8 H18 1.085489
C9 H19 1.080328

Solvation input

CPCM Dielectric -0.01362416Eh

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 -379.92293495 Eh
Nuclear Repulsion 434.46506570 Eh
Electronic Energy -814.38800065 Eh
One Electron Energy -1375.29009837 Eh
Two Electron Energy 560.90209772 Eh
Potential Energy -759.42248150 Eh
Kinetic Energy 379.49954654 Eh
Virial Ratio 2.00111565
DLPNO-CCSD(T) CCSD Energy -381.52672011 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.60262711
T1 diagnostic 0.011949935

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.62608 7.21236 -2.41371
y -0.06666 0.04672 -0.01993
z 1.49978 -1.12749 0.37228
μ [Debye] 6.20792

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -379.92293495 Eh
CPCM Dielectric -0.01362416 Eh
Nuclear Repulsion 434.4650657 Eh
DLPNO-CCSD(T) CCSD Energy -381.52672011 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.60262711

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