GENERAL INFO

Title: MECP-2a_conf1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478904
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C13H14O2
Calculation type: Single point
Method: DFT ( M062X )
Calculation type: Single point
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.225718
C2 O14 1.352388
C2 C3 1.429281
C3 C7 1.494677
C3 C4 1.492518
C4 H17 1.099893
C4 H16 1.085955
C4 C5 1.496809
C5 C8 1.422660
C5 C6 1.504770
C6 H18 1.096027
C6 C7 1.545280
C6 H19 1.089265
C7 H21 1.087542
C7 H20 1.095735
C8 C9 1.414945
C8 C13 1.414445
C9 C10 1.381373
C9 H22 1.081654
C10 C11 1.393434
C10 H23 1.082656
C11 H24 1.082371
C11 C12 1.393378
C12 H25 1.082623
C12 C13 1.381545
C13 H26 1.081371
O14 C15 1.425480
C15 H29 1.086071
C15 H27 1.089527
C15 H28 1.089523

Solvation input

CPCM Dielectric -0.02213702622908Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -654.21138593084333 Eh
Nuclear Repulsion 933.85648339487932 Eh
Electronic Energy -1588.04572853601258 Eh
One Electron Energy -2740.08495172747052 Eh
Two Electron Energy 1152.03922319145795 Eh
Potential Energy -1305.64116943327440 Eh
Kinetic Energy 651.42978350243106 Eh
Virial Ratio 2.00426999578290

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -1.548714865 3.654610568 2.105895703
y -0.032081227 -0.602620430 -0.634701657
z 3.471465139 -1.614757881 1.856707258
μ [Debye] 7.316231087

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -654.21138593 Eh
Dispersion correction -0.00135893 Eh
Final Single Point Energy -654.21274486 Eh
CPCM Dielectric -0.02213703 Eh
Nuclear Repulsion 933.85648339 Eh

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 1.225718
C2 O14 1.352388
C2 C3 1.429281
C3 C7 1.494677
C3 C4 1.492518
C4 H17 1.099893
C4 H16 1.085955
C4 C5 1.496809
C5 C8 1.422660
C5 C6 1.504770
C6 H18 1.096027
C6 C7 1.545280
C6 H19 1.089265
C7 H21 1.087542
C7 H20 1.095735
C8 C9 1.414945
C8 C13 1.414445
C9 C10 1.381373
C9 H22 1.081654
C10 C11 1.393434
C10 H23 1.082656
C11 H24 1.082371
C11 C12 1.393378
C12 H25 1.082623
C12 C13 1.381545
C13 H26 1.081371
O14 C15 1.425480
C15 H29 1.086071
C15 H27 1.089527
C15 H28 1.089523

Solvation input

CPCM Dielectric -0.01663270979123Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -654.21156311915502 Eh
Nuclear Repulsion 933.85648339487932 Eh
Electronic Energy -1588.05141002855407 Eh
One Electron Energy -2739.91995702475697 Eh
Two Electron Energy 1151.86854699620289 Eh
Potential Energy -1305.78853149450902 Eh
Kinetic Energy 651.57696837535400 Eh
Virial Ratio 2.00404341293765

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -1.548714865 1.054453862 -0.494261004
y -0.032081227 -0.554686809 -0.586768036
z 3.471465139 -2.222937115 1.248528024
μ [Debye] 3.724764435

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -654.21156312 Eh
Dispersion correction -0.00135893 Eh
Final Single Point Energy -654.21292205 Eh
CPCM Dielectric -0.01663271 Eh
Nuclear Repulsion 933.85648339 Eh
<S^2> 2.033 (expected value: 2)

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