GENERAL INFO

Title: MECP-5b_Sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479921
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C25H25NO4
Calculation type: Single point
Method: DFT ( wB97X-D3 )
Calculation type: Single point
Method: DFT ( wB97X-D3 )

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 H32 1.101705
C1 H31 1.098180
C1 H33 1.099327
C1 C2 1.503567
C2 N30 1.335354
C2 C3 1.398373
C3 H34 1.092252
C3 C4 1.390212
C4 C5 1.393673
C4 H35 1.094169
C5 C29 1.404610
C5 C6 1.514332
C6 C22 1.509161
C6 H53 1.099070
C6 C8 1.549533
H7 C28 1.092259
C8 C9 1.546542
C8 H52 1.107915
C8 C39 1.494962
C9 H40 1.099762
C9 C10 1.539458
C9 C21 1.559903
C10 H42 1.097873
C10 C11 1.538249
C10 H41 1.099845
C11 C20 1.552447
C11 C16 1.529863
C11 C12 1.527744
C12 O13 1.330623
C12 O15 1.202928
O13 C14 1.421260
C14 H44 1.099007
C14 H43 1.095197
C14 H45 1.098708
C16 O19 1.204115
C16 O17 1.332007
O17 C18 1.423377
C18 H47 1.099039
C18 H48 1.095118
C18 H46 1.098868
C20 H49 1.098904
C20 C29 1.520586
C20 C21 1.556698
C21 C22 1.501125
C21 H50 1.095960
C22 C23 1.431862
C23 C28 1.418005
C23 C24 1.417773
C24 H51 1.092280
C24 C25 1.388574
C25 C26 1.398290
C25 H37 1.093236
C26 C27 1.398383
C26 H38 1.092740
C27 C28 1.388480
C27 H36 1.093161
C29 N30 1.331399
C39 H55 1.094441
C39 H54 1.093993

Solvation input

CPCM Dielectric -0.01402779227158Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1323.47080171088987 Eh
Nuclear Repulsion 3077.52282201413300 Eh
Electronic Energy -4400.97959980206724 Eh
One Electron Energy -7922.40303557933930 Eh
Two Electron Energy 3521.42343577727206 Eh
Potential Energy -2640.38867428123740 Eh
Kinetic Energy 1316.91787257034730 Eh
Virial Ratio 2.00497595884833

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.030378545 -0.112969458 -0.082590913
y 1.855619569 -1.566718668 0.288900901
z -0.647050927 0.591400473 -0.055650454
μ [Debye] 0.776734387

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1323.47080171 Eh
Dispersion correction -0.03379731 Eh
Final Single Point Energy -1323.50459902 Eh
CPCM Dielectric -0.01402779 Eh
Nuclear Repulsion 3077.52282201 Eh
<S^2> 0 (expected value: 0)

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H32 1.101705
C1 H31 1.098180
C1 H33 1.099327
C1 C2 1.503567
C2 N30 1.335354
C2 C3 1.398373
C3 H34 1.092252
C3 C4 1.390212
C4 C5 1.393673
C4 H35 1.094169
C5 C29 1.404610
C5 C6 1.514332
C6 C22 1.509161
C6 H53 1.099070
C6 C8 1.549533
H7 C28 1.092259
C8 C9 1.546542
C8 H52 1.107915
C8 C39 1.494962
C9 H40 1.099762
C9 C10 1.539458
C9 C21 1.559903
C10 H42 1.097873
C10 C11 1.538249
C10 H41 1.099845
C11 C20 1.552447
C11 C16 1.529863
C11 C12 1.527744
C12 O13 1.330623
C12 O15 1.202928
O13 C14 1.421260
C14 H44 1.099007
C14 H43 1.095197
C14 H45 1.098708
C16 O19 1.204115
C16 O17 1.332007
O17 C18 1.423377
C18 H47 1.099039
C18 H48 1.095118
C18 H46 1.098868
C20 H49 1.098904
C20 C29 1.520586
C20 C21 1.556698
C21 C22 1.501125
C21 H50 1.095960
C22 C23 1.431862
C23 C28 1.418005
C23 C24 1.417773
C24 H51 1.092280
C24 C25 1.388574
C25 C26 1.398290
C25 H37 1.093236
C26 C27 1.398383
C26 H38 1.092740
C27 C28 1.388480
C27 H36 1.093161
C29 N30 1.331399
C39 H55 1.094441
C39 H54 1.093993

Solvation input

CPCM Dielectric -0.01375087537569Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1323.46988747598903 Eh
Nuclear Repulsion 3077.52282201413300 Eh
Electronic Energy -4400.97896234993641 Eh
One Electron Energy -7922.42591835482926 Eh
Two Electron Energy 3521.44695600489331 Eh
Potential Energy -2640.60833384161742 Eh
Kinetic Energy 1317.13844636562862 Eh
Virial Ratio 2.00480696704878

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.030378545 0.045250427 0.075628972
y 1.855619569 -1.543790719 0.311828850
z -0.647050927 0.167343161 -0.479707766
μ [Debye] 1.466942324

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1323.46988748 Eh
Dispersion correction -0.03379731 Eh
Final Single Point Energy -1323.50368479 Eh
CPCM Dielectric -0.01375088 Eh
Nuclear Repulsion 3077.52282201 Eh
<S^2> 2.053 (expected value: 2)

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