GENERAL INFO

Title: /VG|FC DNPD_C08
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504917
Program: Orca 6.0.0 - RELEASE
Author: Hail, Mylena
Formula: C26H21N2
Calculation type: Geometry optimization
Method: TDDFT ( wB97X-D3 no TDA )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C3 1.421384
N1 H31 1.004598
N1 C9 1.361163
N2 C4 1.490931
N2 H49 1.019908
N2 C10 1.470778
N2 H32 1.020200
C3 C13 1.413196
C3 C11 1.365915
C4 C12 1.356379
C4 C14 1.407145
C5 C21 1.416197
C5 C11 1.414377
C5 C7 1.415586
C6 C12 1.416430
C6 C22 1.413973
C6 C8 1.416546
C7 C15 1.415604
C7 C23 1.415595
C8 C24 1.414260
C8 C16 1.416724
C9 C17 1.404779
C9 C19 1.408334
C10 C18 1.381846
C10 C20 1.384999
C11 H29 1.083827
C12 H30 1.081896
C13 C15 1.363093
C13 H33 1.082954
C14 H34 1.084170
C14 C16 1.362731
C15 H35 1.083133
C16 H36 1.082554
C17 C18 1.379393
C17 H37 1.080023
C18 H38 1.084598
C19 H39 1.082609
C19 C20 1.375183
C20 H40 1.084029
C21 H41 1.083482
C21 C25 1.363907
C22 C26 1.364343
C22 H42 1.082966
C23 H43 1.083248
C23 C27 1.363908
C24 H44 1.082808
C24 C28 1.364401
C25 H45 1.082292
C25 C27 1.411707
C26 H46 1.082002
C26 C28 1.410804
C27 H47 1.082151
C28 H48 1.081979

Total SCF energy

Value Units
Total Energy -1112.77022132551497 Eh
Nuclear Repulsion 2200.79678088171931 Eh
Electronic Energy -3313.56700982797020 Eh
One Electron Energy -5855.37129775257836 Eh
Two Electron Energy 2541.80428792460816 Eh
Potential Energy -2220.46922351288049 Eh
Kinetic Energy 1107.69900218736529 Eh
Virial Ratio 2.00457815627543

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment TD-DFT/RPA

NUC ELEC TOTAL
x 1.929832885 -0.076913505 1.852919379
y -0.068317126 -1.154374268 -1.222691394
z -1.515637164 1.425898376 -0.089738789
μ [Debye] 5.647333780

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -40.894132 0.00 0 0.0000
1 0-1A -> 1-1A singlet -40.732474 4.40 35480 281.854 1.93E-02 1.66E-01 2.86E-01 -2.64E-01 4.23E-01
2 0-1A -> 2-1A singlet -40.724684 4.61 37189 268.897 3.75E-03 1.43E-01 1.75E-02 -1.10E-01 1.82E-01
3 0-1A -> 3-1A singlet -40.723778 4.64 37388 267.466 2.06E-01 -1.25 -4.26E-01 -2.70E-01 1.34
4 0-1A -> 4-1A singlet -40.722868 4.66 37588 266.046 2.48E-02 4.40E-01 -1.50E-01 -4.04E-02 4.66E-01
5 0-1A -> 5-1A singlet -40.721816 4.69 37819 264.421 4.78E-02 6.22E-01 -3.81E-02 -1.65E-01 6.45E-01
6 0-1A -> 6-1A singlet -40.712582 4.94 39845 250.972 8.15E-01 -2.57 3.42E-01 8.48E-02 2.59
7 0-1A -> 7-1A singlet -40.686894 5.64 45483 219.863 2.56E-02 3.60E-01 -1.38E-01 1.92E-01 4.31E-01
8 0-1A -> 8-1A singlet -40.681826 5.78 46596 214.614 1.80E-01 -9.30E-01 -9.98E-02 -6.31E-01 1.12
9 0-1A -> 9-1A singlet -40.678869 5.86 47245 211.667 2.90E-03 -1.36E-01 -3.59E-02 1.77E-02 1.42E-01
10 0-1A -> 10-1A singlet -40.676256 5.93 47818 209.129 8.66E-02 3.61E-01 -2.29E-01 6.42E-01 7.72E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.40Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -12.9981 97a -1.9297 1.04
88a -12.9981 99a -1.6362 1.08
91a -11.5260 96a -2.1950 7.68
91a -11.5260 98a -1.7590 4.44
91a -11.5260 99a -1.6362 1.9
91a -11.5260 100a -1.3789 2.18
93a -10.8164 96a -2.1950 12.4
93a -10.8164 97a -1.9297 2.19
93a -10.8164 98a -1.7590 10.41
94a -10.2091 95a -2.6067 1.15

2 singlet∆E (eV): 4.61Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -11.5260 96a -2.1950 1.82
91a -11.5260 97a -1.9297 1.06
91a -11.5260 98a -1.7590 4.21
91a -11.5260 100a -1.3789 5.2
93a -10.8164 97a -1.9297 2.17
93a -10.8164 98a -1.7590 2.59
93a -10.8164 99a -1.6362 8.68
93a -10.8164 100a -1.3789 16.52
93a -10.8164 103a -0.7012 2.43
94a -10.2091 96a -2.1950 1.05

3 singlet∆E (eV): 4.64Osc. strength : 2.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -11.5260 96a -2.1950 1.68
91a -11.5260 98a -1.7590 2.17
91a -11.5260 99a -1.6362 1.64
91a -11.5260 103a -0.7012 1.2
92a -11.4123 96a -2.1950 1.97
93a -10.8164 96a -2.1950 3.87
93a -10.8164 97a -1.9297 1.27
93a -10.8164 98a -1.7590 3.4
93a -10.8164 99a -1.6362 3.72
93a -10.8164 100a -1.3789 3.02

4 singlet∆E (eV): 4.66Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -12.2415 95a -2.6067 32.41
91a -11.5260 95a -2.6067 1.19
91a -11.5260 96a -2.1950 1.98
92a -11.4123 95a -2.6067 18.48
92a -11.4123 96a -2.1950 26.95
92a -11.4123 98a -1.7590 10.25
92a -11.4123 99a -1.6362 1.03

5 singlet∆E (eV): 4.69Osc. strength : 4.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -12.2415 95a -2.6067 9.58
90a -12.2415 96a -2.1950 4.35
90a -12.2415 98a -1.7590 1.21
91a -11.5260 95a -2.6067 2.58
92a -11.4123 95a -2.6067 68.55
92a -11.4123 96a -2.1950 4.2
92a -11.4123 98a -1.7590 4.03

6 singlet∆E (eV): 4.94Osc. strength : 8.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -11.5260 97a -1.9297 7.04
91a -11.5260 99a -1.6362 4.51
91a -11.5260 100a -1.3789 2.22
93a -10.8164 97a -1.9297 16.2
93a -10.8164 98a -1.7590 3.47
93a -10.8164 99a -1.6362 14.35
93a -10.8164 100a -1.3789 1.94
94a -10.2091 97a -1.9297 6.93
94a -10.2091 98a -1.7590 3.21
94a -10.2091 99a -1.6362 1.77

7 singlet∆E (eV): 5.64Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -11.5260 95a -2.6067 12.87
91a -11.5260 96a -2.1950 1.39
91a -11.5260 99a -1.6362 1.27
93a -10.8164 95a -2.6067 18.68
93a -10.8164 96a -2.1950 2.77
93a -10.8164 99a -1.6362 2.43
94a -10.2091 95a -2.6067 42.72
94a -10.2091 96a -2.1950 1.97
94a -10.2091 97a -1.9297 1.6
94a -10.2091 99a -1.6362 2.5

8 singlet∆E (eV): 5.78Osc. strength : 1.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -11.5260 95a -2.6067 1.39
91a -11.5260 97a -1.9297 3.2
91a -11.5260 98a -1.7590 2.4
91a -11.5260 99a -1.6362 2.76
91a -11.5260 100a -1.3789 1.85
91a -11.5260 102a -0.7929 1.05
93a -10.8164 95a -2.6067 2.72
93a -10.8164 97a -1.9297 2.8
93a -10.8164 98a -1.7590 8.98
93a -10.8164 99a -1.6362 5.12

9 singlet∆E (eV): 5.86Osc. strength : 2.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -12.9981 97a -1.9297 2.02
88a -12.9981 99a -1.6362 1.4
89a -12.6108 96a -2.1950 2.24
89a -12.6108 98a -1.7590 1.8
91a -11.5260 96a -2.1950 4.31
91a -11.5260 98a -1.7590 3.4
91a -11.5260 99a -1.6362 1.9
93a -10.8164 95a -2.6067 1.2
93a -10.8164 96a -2.1950 6.47
93a -10.8164 98a -1.7590 4.12

10 singlet∆E (eV): 5.93Osc. strength : 8.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -12.2415 95a -2.6067 1.37
91a -11.5260 97a -1.9297 3.75
91a -11.5260 99a -1.6362 2.28
91a -11.5260 100a -1.3789 6.21
92a -11.4123 98a -1.7590 1.04
93a -10.8164 97a -1.9297 4.75
93a -10.8164 99a -1.6362 3.57
93a -10.8164 100a -1.3789 21.94
94a -10.2091 97a -1.9297 9.48
94a -10.2091 99a -1.6362 5.97

Final results

Total Energy -1112.77022133 Eh
Dispersion correction -0.02112226 Eh
Final Single Point Energy -1112.62968608 Eh
Nuclear Repulsion 2200.79678088 Eh

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