GENERAL INFO

Title: /1j/ex orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494928
Program: Orca 6.1.0 - 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: C50H42N4O6P
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 1.075359
C1 C20 1.427541
C1 C2 1.355106
C2 C3 1.427460
C2 H26 1.075295
C3 N21 1.371435
C3 C4 1.387900
C4 C5 1.381804
C4 C44 1.484801
C5 C6 1.432091
C5 N24 1.371613
C6 H27 1.076040
C6 C7 1.352717
C7 C8 1.432080
C7 H28 1.076045
C8 C9 1.381869
C8 N24 1.371508
C9 C10 1.387834
C9 C54 1.485074
C10 C11 1.427562
C10 N23 1.371526
C11 C12 1.355028
C11 H29 1.075260
C12 C13 1.427598
C12 H30 1.075453
C13 C14 1.381630
C13 N23 1.378567
C14 C15 1.389007
C14 C74 1.484690
C15 N22 1.373493
C15 C16 1.423493
C16 H31 1.075970
C16 C17 1.358853
C17 C18 1.423557
C17 H32 1.075954
C18 C19 1.389106
C18 N22 1.373328
C19 C20 1.381827
C19 C64 1.484546
C20 N21 1.378710
P33 N23 1.841960
P33 O39 1.657677
P33 N22 1.835218
P33 N21 1.841878
P33 O34 1.657695
P33 N24 1.831749
O34 C35 1.424783
C35 H37 1.087795
C35 H36 1.088606
C35 H38 1.089687
O39 C40 1.424819
C40 H43 1.089652
C40 H42 1.087826
C40 H41 1.088573
C44 C45 1.387080
C44 C46 1.395314
C45 C47 1.389735
C45 H50 1.081980
C46 H51 1.081462
C46 C48 1.379510
C47 H52 1.078875
C47 C49 1.390397
C48 H53 1.081467
C48 C49 1.395686
C49 O99 1.357694
C54 C55 1.387125
C54 C56 1.395369
C55 C57 1.389724
C55 H60 1.081991
C56 C58 1.379549
C56 H61 1.081540
C57 H62 1.078900
C57 C59 1.390285
C58 C59 1.395621
C58 H63 1.081478
C59 O89 1.357631
C64 C66 1.387339
C64 C65 1.395383
C65 H70 1.081362
C65 C67 1.379548
C66 H71 1.081784
C66 C68 1.389370
C67 H72 1.081419
C67 C69 1.395545
C68 H73 1.078818
C68 C69 1.390493
C69 O84 1.357425
C74 C76 1.387239
C74 C75 1.395249
C75 H80 1.081486
C75 C77 1.379500
C76 H81 1.081852
C76 C78 1.389467
C77 C79 1.395576
C77 H82 1.081466
C78 C79 1.390547
C78 H83 1.078878
C79 O94 1.357463
O84 C85 1.426897
C85 H88 1.090806
C85 H86 1.090854
C85 H87 1.085927
O89 C90 1.426749
C90 H91 1.090828
C90 H93 1.085958
C90 H92 1.090787
O94 C95 1.426879
C95 H98 1.085940
C95 H97 1.090784
C95 H96 1.090763
O99 C100 1.426790
C100 H101 1.090833
C100 H103 1.085933
C100 H102 1.090850

Solvation input

CPCM Dielectric -0.08413317448551Eh

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 -2943.83635227763534 Eh
Nuclear Repulsion 9136.05816153045089 Eh
Electronic Energy -12079.79847308278113 Eh
One Electron Energy -22169.56678400786768 Eh
Two Electron Energy 10089.76831092508655 Eh
Potential Energy -5878.46442346055301 Eh
Kinetic Energy 2934.62807118291812 Eh
Virial Ratio 2.00313780174910

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.200933148 -0.176113854 0.024819294
y -4.324366725 3.581270596 -0.743096128
z 0.296308089 -0.245303802 0.051004287
μ [Debye] 1.894294960

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 -108.185526 0.00 0 0.0000
1 0-1A -> 1-3A -108.151236 .93 7526 1328.760 0.00 0.00 0.00 0.00 9.53E-07
2 0-1A -> 2-3A -108.150091 .96 7777 1285.857 0.00 0.00 0.00 0.00 9.53E-07
3 0-1A -> 3-1A -108.111434 2.02 16261 614.960 5.27E-03 -3.26E-01 -1.54E-02 1.85E-02 3.26E-01
4 0-1A -> 4-1A -108.111095 2.03 16336 612.167 2.74E-03 1.21E-02 -2.33E-01 1.89E-02 2.35E-01
5 0-1A -> 5-3A -108.110468 2.04 16473 607.046 0.00 0.00 0.00 0.00 9.53E-07
6 0-1A -> 6-3A -108.110356 2.05 16498 606.148 0.00 0.00 0.00 0.00 9.53E-07
7 0-1A -> 7-1A -108.072295 3.08 24851 402.396 1.36 -4.24 -3.03E-01 1.08E-01 4.25
8 0-1A -> 8-1A -108.071980 3.09 24920 401.281 1.47 3.06E-01 -4.39 3.20E-01 4.41
9 0-1A -> 9-3A -108.055116 3.55 28622 349.390 0.00 0.00 0.00 0.00 9.53E-07
10 0-1A -> 10-3A -108.051696 3.64 29372 340.461 1.00E-09 -1.00E-05 1.00E-04 -3.00E-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
200a -10.7145 218a 0.7315 1.22
210a -8.8689 216a -1.6987 1.44
214a -7.6775 217a -1.6769 21.91
215a -7.5374 216a -1.6987 23.06
200b -10.7145 218b 0.7315 1.22
210b -8.8689 216b -1.6987 1.44
214b -7.6775 217b -1.6769 21.91
215b -7.5374 216b -1.6987 23.06

2 ∆E (eV): 0.96Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
210a -8.8689 217a -1.6769 1.39
214a -7.6775 216a -1.6987 22.69
215a -7.5374 217a -1.6769 22.31
210b -8.8689 217b -1.6769 1.39
214b -7.6775 216b -1.6987 22.69
215b -7.5374 217b -1.6769 22.31

3 ∆E (eV): 2.02Osc. strength : 5.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
214a -7.6775 217a -1.6769 23.8
215a -7.5374 216a -1.6987 23.72
214b -7.6775 217b -1.6769 23.8
215b -7.5374 216b -1.6987 23.72

4 ∆E (eV): 2.03Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
214a -7.6775 216a -1.6987 24.96
215a -7.5374 217a -1.6769 22.52
214b -7.6775 216b -1.6987 24.96
215b -7.5374 217b -1.6769 22.52

5 ∆E (eV): 2.04Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
210a -8.8689 217a -1.6769 1.08
214a -7.6775 216a -1.6987 25.32
215a -7.5374 217a -1.6769 22.97
210b -8.8689 217b -1.6769 1.08
214b -7.6775 216b -1.6987 25.32
215b -7.5374 217b -1.6769 22.97

6 ∆E (eV): 2.05Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
210a -8.8689 216a -1.6987 1.06
214a -7.6775 217a -1.6769 26.09
215a -7.5374 216a -1.6987 22.22
210b -8.8689 216b -1.6987 1.06
214b -7.6775 217b -1.6769 26.09
215b -7.5374 216b -1.6987 22.22

7 ∆E (eV): 3.08Osc. strength : 1.36

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
214a -7.6775 217a -1.6769 24.56
215a -7.5374 216a -1.6987 23.85
214b -7.6775 217b -1.6769 24.56
215b -7.5374 216b -1.6987 23.85

8 ∆E (eV): 3.09Osc. strength : 1.47

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
214a -7.6775 216a -1.6987 23.51
215a -7.5374 217a -1.6769 24.95
214b -7.6775 216b -1.6987 23.51
215b -7.5374 217b -1.6769 24.95

9 ∆E (eV): 3.55Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
199a -11.0058 217a -1.6769 1.04
200a -10.7145 216a -1.6987 3.18
201a -10.6506 217a -1.6769 1.82
202a -10.5727 218a 0.7315 1.77
204a -9.9201 217a -1.6769 4.93
205a -9.8856 216a -1.6987 8.79
209a -9.6598 216a -1.6987 2.35
212a -8.6660 217a -1.6769 1.53
213a -8.6552 216a -1.6987 1.69
215a -7.5374 218a 0.7315 15.41

10 ∆E (eV): 3.64Osc. strength : 1.00E-09

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
200a -10.7145 216a -1.6987 1.29
201a -10.6506 217a -1.6769 1.96
205a -9.8856 216a -1.6987 18.65
205a -9.8856 218a 0.7315 1.06
209a -9.6598 216a -1.6987 4.24
212a -8.6660 217a -1.6769 3.19
213a -8.6552 216a -1.6987 4.56
215a -7.5374 218a 0.7315 3.84
200b -10.7145 216b -1.6987 1.29
201b -10.6506 217b -1.6769 1.96

Final results

Total Energy -2943.83635228 Eh
Dispersion correction -0.2265794 Eh
Final Single Point Energy -2944.02864096 Eh
CPCM Dielectric -0.08413317 Eh
Nuclear Repulsion 9136.05816153 Eh
<S^2> 0 (expected value: 0)

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