GENERAL INFO

Title: /1k/ex orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494897
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: C46H30Br4N4O2P
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 1.075489
C1 C20 1.427966
C1 C2 1.354758
C2 C3 1.427741
C2 H26 1.075401
C3 N21 1.370620
C3 C4 1.387090
C4 C44 1.486184
C4 C5 1.380451
C5 C6 1.432697
C5 N24 1.371145
C6 H27 1.076182
C6 C7 1.352225
C7 C8 1.432692
C7 H28 1.076191
C8 C9 1.380666
C8 N24 1.370770
C9 C54 1.486944
C9 C10 1.386579
C10 C11 1.428177
C10 N23 1.370842
C11 C12 1.354432
C11 H29 1.075487
C12 C13 1.428311
C12 H30 1.075577
C13 C14 1.380360
C13 N23 1.378150
C14 C74 1.486360
C14 C15 1.388088
C15 N22 1.372736
C15 C16 1.423924
C16 H31 1.076112
C16 C17 1.358531
C17 H32 1.076109
C17 C18 1.423936
C18 C19 1.387894
C18 N22 1.372863
C19 C64 1.486177
C19 C20 1.380832
C20 N21 1.378236
N21 P33 1.842577
N22 P33 1.836641
N23 P33 1.842294
N24 P33 1.833446
P33 O39 1.656060
P33 O34 1.655937
O34 C35 1.425589
C35 H36 1.088439
C35 H37 1.087742
C35 H38 1.089546
O39 C40 1.425596
C40 H43 1.089521
C40 H41 1.088433
C40 H42 1.087698
C44 C46 1.390681
C44 C45 1.390329
C45 H50 1.081318
C45 C47 1.386454
C46 H51 1.081012
C46 C48 1.385937
C47 H52 1.079970
C47 C49 1.383013
C48 C49 1.383877
C48 H53 1.080085
C49 Br84 1.906724
C54 C55 1.390145
C54 C56 1.390589
C55 H60 1.081334
C55 C57 1.386739
C56 H61 1.081153
C56 C58 1.385815
C57 H62 1.080069
C57 C59 1.383107
C58 C59 1.383841
C58 H63 1.080001
C59 Br87 1.906827
C64 C65 1.390697
C64 C66 1.390529
C65 C67 1.385954
C65 H70 1.080952
C66 H71 1.081143
C66 C68 1.386244
C67 C69 1.383711
C67 H72 1.080015
C68 H73 1.079968
C68 C69 1.383149
C69 Br85 1.906645
C74 C75 1.390566
C74 C76 1.390430
C75 H80 1.081048
C75 C77 1.385931
C76 C78 1.386271
C76 H81 1.081215
C77 C79 1.383719
C77 H82 1.080007
C78 C79 1.383182
C78 H83 1.079970
C79 Br86 1.906771

Solvation input

CPCM Dielectric -0.09155820040045Eh

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
Br 3.0600

Total SCF energy

Value Units
Total Energy -12779.70644023537352 Eh
Nuclear Repulsion 10861.34489896172636 Eh
Electronic Energy -23640.93667751910107 Eh
One Electron Energy -39314.12765366582607 Eh
Two Electron Energy 15673.19097614672683 Eh
Potential Energy -25539.09760592573730 Eh
Kinetic Energy 12759.39116569036196 Eh
Virial Ratio 2.00159218212540

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.053869348 -0.049836004 0.004033344
y -4.590851593 3.923749856 -0.667101737
z 0.744699907 -0.690494618 0.054205289
μ [Debye] 1.701257148

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 -469.652216 0.00 0 0.0000
1 0-1A -> 1-3A -469.617643 .94 7588 1317.937 0.00 0.00 0.00 0.00 9.53E-07
2 0-1A -> 2-3A -469.616620 .97 7812 1280.031 0.00 0.00 0.00 0.00 9.53E-07
3 0-1A -> 3-1A -469.577460 2.03 16407 609.503 4.27E-04 -9.22E-02 2.03E-03 8.80E-03 9.26E-02
4 0-1A -> 4-1A -469.577232 2.04 16457 607.651 1.50E-05 8.34E-03 -1.39E-02 -6.10E-03 1.73E-02
5 0-1A -> 5-3A -469.576578 2.06 16600 602.398 0.00 0.00 0.00 0.00 9.53E-07
6 0-1A -> 6-3A -469.576511 2.06 16615 601.869 0.00 0.00 0.00 0.00 9.53E-07
7 0-1A -> 7-1A -469.537454 3.12 25187 397.030 1.42 -4.31 1.68E-02 -1.64E-02 4.31
8 0-1A -> 8-1A -469.537072 3.13 25271 395.713 1.50 7.68E-03 4.42 -2.49E-01 4.42
9 0-1A -> 9-3A -469.521862 3.55 28609 349.542 0.00 1.00E-05 1.00E-05 -1.00E-05 9.53E-07
10 0-1A -> 10-3A -469.518093 3.65 29436 339.719 1.00E-09 -9.00E-05 -6.00E-05 -4.00E-05 9.53E-07

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

1 ∆E (eV): 0.94Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
250a -7.7725 252a -1.8031 21.84
251a -7.7547 253a -1.7766 24.09
250b -7.7725 252b -1.8031 21.84
251b -7.7547 253b -1.7766 24.09

2 ∆E (eV): 0.97Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
250a -7.7725 253a -1.7766 20.83
251a -7.7547 252a -1.8031 25.15
250b -7.7725 253b -1.7766 20.83
251b -7.7547 252b -1.8031 25.15

3 ∆E (eV): 2.03Osc. strength : 4.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
250a -7.7725 252a -1.8031 22.23
251a -7.7547 253a -1.7766 25.9
250b -7.7725 252b -1.8031 22.23
251b -7.7547 253b -1.7766 25.9

4 ∆E (eV): 2.04Osc. strength : 1.50E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
250a -7.7725 253a -1.7766 20.95
251a -7.7547 252a -1.8031 27.18
250b -7.7725 253b -1.7766 20.95
251b -7.7547 252b -1.8031 27.18

5 ∆E (eV): 2.06Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
250a -7.7725 253a -1.7766 26.02
251a -7.7547 252a -1.8031 22.95
250b -7.7725 253b -1.7766 26.02
251b -7.7547 252b -1.8031 22.95

6 ∆E (eV): 2.06Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
250a -7.7725 252a -1.8031 25
251a -7.7547 253a -1.7766 23.99
250b -7.7725 252b -1.8031 25
251b -7.7547 253b -1.7766 23.99

7 ∆E (eV): 3.12Osc. strength : 1.42

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
250a -7.7725 252a -1.8031 25.79
251a -7.7547 253a -1.7766 22.6
250b -7.7725 252b -1.8031 25.79
251b -7.7547 253b -1.7766 22.6

8 ∆E (eV): 3.13Osc. strength : 1.50

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
250a -7.7725 253a -1.7766 27.06
251a -7.7547 252a -1.8031 21.35
250b -7.7725 253b -1.7766 27.06
251b -7.7547 252b -1.8031 21.35

9 ∆E (eV): 3.55Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
230a -11.1015 252a -1.8031 1.36
238a -10.6420 254a 0.6116 2.53
240a -10.0136 253a -1.7766 4.59
241a -9.9967 252a -1.8031 10.9
243a -9.8873 253a -1.7766 1.89
245a -9.8405 252a -1.8031 11.78
250a -7.7725 254a 0.6116 7.68
230b -11.1015 252b -1.8031 1.36
238b -10.6420 254b 0.6116 2.53
240b -10.0136 253b -1.7766 4.59

10 ∆E (eV): 3.65Osc. strength : 1.00E-09

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
231a -11.0779 253a -1.7766 1.81
239a -10.2268 254a 0.6116 2.96
240a -10.0136 253a -1.7766 13.87
241a -9.9967 252a -1.8031 6.48
243a -9.8873 253a -1.7766 5.4
245a -9.8405 252a -1.8031 5.66
245a -9.8405 254a 0.6116 1.23
250a -7.7725 254a 0.6116 3.2
231b -11.0779 253b -1.7766 1.81
239b -10.2268 254b 0.6116 2.97

Final results

Total Energy -12779.70644024 Eh
Dispersion correction -0.21899741 Eh
Final Single Point Energy -12779.89086552 Eh
CPCM Dielectric -0.0915582 Eh
Nuclear Repulsion 10861.34489896 Eh
<S^2> -0 (expected value: 0)

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