GENERAL INFO

Title: /1a/wb97md4_def2tzvp/ex orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494932
Program: Orca 6.1.1 - RELEASE
Author: Bowen, Alice: Wika, Anastazja: Natrajan, Lousie: Lubomir, Loci: Renningholtz, Tim: Trowbridge, Aaron: Trujillo, Cristina: Garner, Ruth: Kerry, Nicholas: Brookfield, Adam: Miah, Rayyan
Formula: C56H38N4O2P
Calculation type: Single point
Method: TDDFT ( wb97m-d4rev 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
C1 H25 1.075549
C1 C20 1.424382
C1 C2 1.355568
C2 H26 1.075922
C2 C3 1.424596
C3 N21 1.373462
C3 C4 1.385211
C4 C5 1.382739
C4 C36 1.486127
C5 N24 1.374643
C5 C6 1.429323
C6 H27 1.075221
C6 C7 1.352519
C7 C8 1.429425
C7 H28 1.075228
C8 C9 1.382735
C8 N24 1.375132
C9 C10 1.385598
C9 C46 1.485930
C10 C11 1.424471
C10 N23 1.373268
C11 H29 1.075924
C11 C12 1.355720
C12 H30 1.075590
C12 C13 1.424155
C13 C14 1.381973
C13 N23 1.381529
C14 C66 1.485278
C14 C15 1.385076
C15 N22 1.374705
C15 C16 1.424128
C16 H31 1.076247
C16 C17 1.357892
C17 H32 1.076252
C17 C18 1.424259
C18 C19 1.385366
C18 N22 1.374325
C19 C56 1.485094
C19 C20 1.381978
C20 N21 1.381506
P33 O35 1.671158
P33 N23 1.817768
P33 N22 1.821504
P33 N21 1.817934
P33 N24 1.844008
P33 O34 1.671289
O34 C87 1.371555
O35 C76 1.371680
C36 C38 1.392489
C36 C37 1.391759
C37 H42 1.081062
C37 C39 1.387285
C38 H43 1.081407
C38 C40 1.386743
C39 C41 1.387876
C39 H44 1.081723
C40 H45 1.081669
C40 C41 1.388681
C41 H100 1.081728
C46 C47 1.392020
C46 C48 1.392474
C47 C49 1.387181
C47 H52 1.081090
C48 C50 1.386774
C48 H53 1.081367
C49 C51 1.387933
C49 H54 1.081728
C50 C51 1.388630
C50 H55 1.081692
C51 H98 1.081738
C56 C57 1.391955
C56 C58 1.391785
C57 C59 1.386810
C57 H62 1.081600
C58 H63 1.082083
C58 C60 1.387346
C59 C61 1.388637
C59 H64 1.081676
C60 H65 1.081635
C60 C61 1.388075
C61 H99 1.081722
C66 C68 1.391707
C66 C67 1.391875
C67 H72 1.081680
C67 C69 1.386820
C68 H73 1.082102
C68 C70 1.387354
C69 C71 1.388643
C69 H74 1.081671
C70 H75 1.081645
C70 C71 1.388055
C71 H101 1.081721
C76 C78 1.389866
C76 C77 1.390058
C77 C79 1.385484
C77 H82 1.081370
C78 H83 1.077237
C78 C80 1.388943
C79 H84 1.081900
C79 C81 1.388745
C80 C81 1.387205
C80 H85 1.081963
C81 H86 1.081359
C87 C88 1.390027
C87 C89 1.389708
C88 C90 1.385450
C88 H93 1.081300
C89 C91 1.388899
C89 H94 1.077089
C90 H95 1.081912
C90 C92 1.388783
C91 C92 1.387213
C91 H96 1.081959
C92 H97 1.081346

Solvation input

CPCM Dielectric -0.07984387810125Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
C 1.8500
N 1.8900
H 1.2000
P 2.1200
O 2.1680

Total SCF energy

Value Units
Total Energy -2869.19413018177511 Eh
Nuclear Repulsion 9910.70334060356436 Eh
Electronic Energy -12779.79826316616345 Eh
One Electron Energy -23605.24835927937966 Eh
Two Electron Energy 10825.45009611321620 Eh
Potential Energy -5729.57796178964691 Eh
Kinetic Energy 2860.38383160787180 Eh
Virial Ratio 2.00308011060493

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.089325555 -0.089551116 -0.000225561
y -2.921536321 2.946469099 0.024932778
z 0.284313458 -0.282191073 0.002122385
μ [Debye] 0.063605863

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN 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 -105.442436 0.00 0 0.0000
1 0-1A -> 1-3A -105.408150 .93 7525 1328.936 0.00 0.00 0.00 0.00 9.53E-07
2 0-1A -> 2-3A -105.406953 .97 7788 1284.107 0.00 0.00 0.00 0.00 9.53E-07
3 0-1A -> 3-1A -105.368423 2.01 16244 615.623 3.71E-03 2.65E-01 1.71E-02 6.73E-02 2.74E-01
4 0-1A -> 4-1A -105.367864 2.03 16367 611.004 9.08E-04 7.87E-03 1.34E-01 -4.53E-03 1.35E-01
5 0-1A -> 5-3A -105.367171 2.05 16519 605.381 0.00 0.00 0.00 0.00 9.53E-07
6 0-1A -> 6-3A -105.367050 2.05 16545 604.404 0.00 0.00 0.00 0.00 9.53E-07
7 0-1A -> 7-1A -105.329244 3.08 24843 402.536 1.16 -2.37E-01 -3.91 2.25E-01 3.92
8 0-1A -> 8-1A -105.329066 3.08 24882 401.905 1.25 -4.01 1.69E-01 -6.81E-01 4.08
9 0-1A -> 9-3A -105.314011 3.49 28186 354.791 0.00 1.00E-05 -5.00E-05 1.00E-05 9.53E-07
10 0-1A -> 10-3A -105.308423 3.65 29412 339.995 2.99E-09 1.70E-04 -3.00E-05 1.00E-05 9.53E-07

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

1 ∆E (eV): 0.93Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
214a -7.7968 216a -1.8467 23.59
215a -7.7318 217a -1.8135 22.16
214b -7.7968 216b -1.8467 23.59
215b -7.7318 217b -1.8135 22.16

2 ∆E (eV): 0.97Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
196a -10.9396 218a 0.5928 1.14
214a -7.7968 217a -1.8135 22.67
215a -7.7318 216a -1.8467 23.1
196b -10.9396 218b 0.5928 1.14
214b -7.7968 217b -1.8135 22.67
215b -7.7318 216b -1.8467 23.1

3 ∆E (eV): 2.01Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
214a -7.7968 217a -1.8135 24.43
215a -7.7318 216a -1.8467 23.52
214b -7.7968 217b -1.8135 24.43
215b -7.7318 216b -1.8467 23.52

4 ∆E (eV): 2.03Osc. strength : 9.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
214a -7.7968 216a -1.8467 25.86
215a -7.7318 217a -1.8135 22.1
214b -7.7968 216b -1.8467 25.86
215b -7.7318 217b -1.8135 22.1

5 ∆E (eV): 2.05Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
214a -7.7968 216a -1.8467 24.11
215a -7.7318 217a -1.8135 24.64
214b -7.7968 216b -1.8467 24.11
215b -7.7318 217b -1.8135 24.64

6 ∆E (eV): 2.05Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
214a -7.7968 217a -1.8135 25.03
215a -7.7318 216a -1.8467 23.74
214b -7.7968 217b -1.8135 25.03
215b -7.7318 216b -1.8467 23.74

7 ∆E (eV): 3.08Osc. strength : 1.16

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
214a -7.7968 216a -1.8467 22.06
215a -7.7318 217a -1.8135 25.62
214b -7.7968 216b -1.8467 22.06
215b -7.7318 217b -1.8135 25.62

8 ∆E (eV): 3.08Osc. strength : 1.25

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
214a -7.7968 217a -1.8135 23.57
215a -7.7318 216a -1.8467 24.15
214b -7.7968 217b -1.8135 23.57
215b -7.7318 216b -1.8467 24.15

9 ∆E (eV): 3.49Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
198a -10.7299 218a 0.5928 1.41
200a -10.2790 216a -1.8467 5.9
200a -10.2790 218a 0.5928 1.42
201a -10.1771 216a -1.8467 11
213a -8.9434 216a -1.8467 21.58
215a -7.7318 218a 0.5928 2.25
198b -10.7299 218b 0.5928 1.41
200b -10.2790 216b -1.8467 5.9
200b -10.2790 218b 0.5928 1.42
201b -10.1771 216b -1.8467 11

10 ∆E (eV): 3.65Osc. strength : 2.99E-09

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
196a -10.9396 217a -1.8135 4.41
200a -10.2790 217a -1.8135 3.28
201a -10.1771 217a -1.8135 3.28
211a -9.4964 217a -1.8135 1.94
213a -8.9434 217a -1.8135 25.85
214a -7.7968 218a 0.5928 5.86
196b -10.9396 217b -1.8135 4.41
200b -10.2790 217b -1.8135 3.28
201b -10.1771 217b -1.8135 3.28
211b -9.4964 217b -1.8135 1.95

Final results

Total Energy -2869.19413018 Eh
Dispersion correction -0.25088274 Eh
Final Single Point Energy -2869.41072716 Eh
CPCM Dielectric -0.07984388 Eh
Nuclear Repulsion 9910.7033406 Eh
<S^2> 0 (expected value: 0)

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