GENERAL INFO

Title: DMAP_gas_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292170
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 1.440567
C1 H10 1.094531
C1 H11 1.093106
C1 H12 1.086915
N2 C3 1.440441
N2 C4 1.362499
C3 H14 1.094828
C3 H15 1.092723
C3 H13 1.086907
C4 C5 1.404961
C4 C9 1.404917
C5 C6 1.381616
C5 H16 1.080369
C6 N7 1.326003
C6 H17 1.085318
N7 C8 1.325845
C8 C9 1.381591
C8 H18 1.085271
C9 H19 1.080228

Total SCF energy

Value Units
Total Energy -379.91206911 Eh
Nuclear Repulsion 434.78716218 Eh
Electronic Energy -814.69923129 Eh
One Electron Energy -1375.77149524 Eh
Two Electron Energy 561.07226395 Eh
Potential Energy -759.43543720 Eh
Kinetic Energy 379.52336809 Eh
Virial Ratio 2.00102418
DLPNO-CCSD(T) CCSD Energy -381.51615435 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.59231762
T1 diagnostic 0.011723340

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.67996 7.91671 -1.76325
y -0.60540 0.50816 -0.09724
z 0.89966 -0.75064 0.14902
μ [Debye] 4.50458

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -379.91206911 Eh
Final Single Point Energy -381.59231762
Nuclear Repulsion 434.78716218 Eh
DLPNO-CCSD(T) CCSD Energy -381.51615435 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.59231762

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