GENERAL INFO

Title: Bipy_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292033
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C10H8N2
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 C2 1.483539
C1 C8 1.393836
C1 N12 1.330698
C2 C7 1.393829
C2 N3 1.330706
N3 C4 1.324366
C4 C5 1.387262
C4 H13 1.084417
C5 C6 1.386444
C5 H14 1.081201
C6 C7 1.384373
C6 H15 1.082194
C7 H16 1.080242
C8 C9 1.384370
C8 H17 1.080236
C9 C10 1.386450
C9 H18 1.082194
C10 C11 1.387261
C10 H19 1.081199
C11 N12 1.324369
C11 H20 1.084417

Solvation input

CPCM Dielectric -0.01096026Eh

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 -492.41767142 Eh
Nuclear Repulsion 613.52240093 Eh
Electronic Energy -1105.94007235 Eh
One Electron Energy -1884.10958248 Eh
Two Electron Energy 778.16951013 Eh
Potential Energy -984.30207706 Eh
Kinetic Energy 491.88440563 Eh
Virial Ratio 2.00108413
DLPNO-CCSD(T) CCSD Energy -494.41417432 Eh
DLPNO-CCSD(T) CCSD(T) Energy -494.51809271
T1 diagnostic 0.010856171

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00005 -0.00007 -0.00001
y 0.00105 -0.00050 0.00056
z 0.00179 -0.00081 0.00098
μ [Debye] 0.00287

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -492.41767142 Eh
Final Single Point Energy -494.51809271
CPCM Dielectric -0.01096026 Eh
Nuclear Repulsion 613.52240093 Eh
DLPNO-CCSD(T) CCSD Energy -494.41417432 Eh
DLPNO-CCSD(T) CCSD(T) Energy -494.51809271

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