GENERAL INFO

Title: MECP-3av_irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480248
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C15H14N2O
Calculation type: Broken symmetry
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.250855
C2 N3 1.448377
C2 C8 1.381533
N3 C4 1.354515
N3 N7 1.344208
C4 H20 1.075734
C4 C5 1.372585
C5 H21 1.076371
C5 C6 1.409659
C6 H32 1.079351
C6 N7 1.322605
C8 C9 1.508132
C8 C11 1.501731
C9 H22 1.094360
C9 H23 1.088145
C9 C10 1.538962
C10 H24 1.105066
C10 C12 1.455978
C10 H25 1.094668
C11 C12 1.461437
C11 C13 1.554065
C11 H27 1.093362
C12 H29 1.084416
C13 C18 1.392078
C13 C14 1.395146
C14 C15 1.386122
C14 H19 1.084262
C15 C16 1.391894
C15 H30 1.082533
C16 H31 1.082529
C16 C17 1.388973
C17 C18 1.389686
C17 H26 1.082516
C18 H28 1.082933

Solvation input

CPCM Dielectric -0.01767846878987Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -764.59916669682957 Eh
Nuclear Repulsion 1234.68085028413975 Eh
Electronic Energy -1999.26234311445023 Eh
One Electron Energy -3486.70977559196035 Eh
Two Electron Energy 1487.44743247751012 Eh
Potential Energy -1525.57293956421927 Eh
Kinetic Energy 760.97377286738970 Eh
Virial Ratio 2.00476415082714

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -7.285162056 7.023684439 -0.261477617
y -4.616058593 3.416000365 -1.200058228
z -1.130225002 0.860623277 -0.269601725
μ [Debye] 3.196198936

Broken symmetry magnetic coupling analysis

Field Value Units
Broken symmetry S(High-Spin) 1.0
S**2(High-Spin) 2.0196
S**2(BrokenSym) 1.0100
E(High-spin) -764.599167 Eh
E(BrokenSym) -764.598611 Eh
E(High-Spin)-E(BrokenSym) -121.864 cm-1

Final results

Total Energy -764.5991667 Eh
Dispersion correction -0.00176939 Eh
Final Single Point Energy -764.60038078 Eh
CPCM Dielectric -0.01767847 Eh
Nuclear Repulsion 1234.68085028 Eh
Zero point vibrational energy 0.25608775 Eh
<S^2> 2.02 (expected value: 2)
<S^2> 1.01 (expected value: 0)
<S^2> 1.01 (expected value: 0)
Total enthalpy -764.32980297 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01881626 Eh
Rotational entropy 0.01574374 Eh
Translational entropy 0.02010102 Eh
Final entropy 0.05466101 Eh
Final Gibbs free energy -764.38446398 Eh

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