/Testing_functionals_for_UV 1_PBE_Closed_UV

JOB |

Atomic coordinates [Å]

33
/Testing_functionals_for_UV 1_PBE_Closed_UV_solv
C	-4.946330	0.728373	0.908328
C	-4.588337	-0.605368	1.329068
C	-3.403895	-1.146764	0.970458
C	-2.447698	-0.425441	0.070819
C	-2.747332	1.061120	-0.094263
C	-4.059802	1.522316	0.236942
C	-1.789724	1.889328	-0.629777
C	-0.483616	1.364341	-0.818058
C	0.693720	2.046731	-1.425827
O	1.792017	1.205837	-1.280298
C	-0.072813	0.147873	-0.355809
C	1.371671	0.033696	-0.579421
O	0.764294	3.124313	-1.958984
O	2.163627	-0.819493	-0.273523
C	-0.966924	-0.777298	0.409150
C	-0.695442	-2.250106	0.161255
C	-0.700123	-2.766745	-1.141025
C	-0.479784	-4.124596	-1.367350
C	-0.252387	-4.987327	-0.292213
C	-0.242321	-4.481189	1.007975
C	-0.461346	-3.120147	1.230604
H	-5.926596	1.122098	1.179389
H	-5.284580	-1.167365	1.952425
H	-3.129164	-2.156697	1.277813
H	-2.620350	-0.844294	-0.948803
H	-4.317199	2.554970	-0.005708
H	-2.007382	2.926139	-0.886183
H	-0.800110	-0.589204	1.489712
H	-0.861248	-2.097774	-1.989018
H	-0.477486	-4.509625	-2.387562
H	-0.075942	-6.048521	-0.469364
H	-0.057327	-5.145270	1.852880
H	-0.439581	-2.724522	2.247990

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C6	1.366395
C1	H22	1.090603
C1	C2	1.443623
C2	H23	1.090490
C2	C3	1.350783
C3	C4	1.497989
C3	H24	1.090829
C4	C5	1.525417
C4	C15	1.559155
C4	H25	1.115740
C5	C7	1.374670
C5	C6	1.430027
C6	H26	1.091562
C7	H27	1.089998
C7	C8	1.420204
C8	C11	1.364635
C8	C9	1.490355
C9	O13	1.204334
C9	O10	1.390877
O10	C12	1.428928
C11	C12	1.466142
C11	C15	1.496843
C12	O14	1.203619
C15	H28	1.109423
C15	C16	1.517998
C16	C17	1.401025
C16	C21	1.398313
C17	C18	1.394106
C17	H29	1.092051
C18	C19	1.397116
C18	H30	1.090452
C19	C20	1.395266
C19	H31	1.090251
C20	H32	1.090454
C20	C21	1.396414
C21	H33	1.091818

Solvation input


CPCM Dielectric	-0.01940993Eh
Parameters:
Epsilon	6.9700
Refrac	1.4070
Epsilon function type	CPCM
Radii (Å):
C	2.0400
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-918.05176168	Eh
Nuclear Repulsion	1556.29117139	Eh
Electronic Energy	-2474.34293307	Eh
One Electron Energy	-4338.50161945	Eh
Two Electron Energy	1864.15868638	Eh
Potential Energy	-1831.99294497	Eh
Kinetic Energy	913.94118329	Eh
Virial Ratio	2.00449764
Dispersion correction	-0.048113465	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.42823	9.94881	-3.47942
y	-11.19262	10.24200	-0.95062
z	5.40550	-4.25913	1.14636
μ [Debye]			9.62002

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-33.738259	0.00	0	0.0000
1	singlet	-33.657879	2.19	17641	566.861	1.98E-01	1.87	-4.13E-02	-4.35E-01	1.92
2	singlet	-33.645288	2.53	20405	490.091	1.13E-01	-1.29	-1.27E-01	3.66E-01	1.35
3	singlet	-33.642278	2.61	21065	474.717	4.54E-03	-1.77E-02	2.65E-01	-1.33E-02	2.66E-01
4	singlet	-33.623998	3.11	25077	398.773	9.41E-03	3.16E-01	1.05E-01	-1.09E-01	3.51E-01
5	singlet	-33.621437	3.18	25639	390.029	9.33E-02	-8.57E-01	-5.88E-01	3.41E-01	1.09
6	singlet	-33.605362	3.62	29167	342.852	1.58E-02	-8.27E-02	-3.78E-01	1.68E-01	4.22E-01
7	singlet	-33.604023	3.65	29461	339.433	4.23E-02	-2.25E-01	6.33E-01	-1.47E-01	6.88E-01
8	singlet	-33.599062	3.79	30550	327.335	9.16E-02	-2.01E-01	-8.95E-01	3.81E-01	9.93E-01
9	singlet	-33.596761	3.85	31055	322.011	1.73E-03	9.21E-02	9.92E-02	-1.60E-03	1.35E-01
10	singlet	-33.593362	3.94	31801	314.459	8.74E-03	-1.78E-01	-1.10E-01	2.15E-01	3.00E-01
11	singlet	-33.589798	4.04	32583	306.908	1.84E-02	3.16E-01	-2.79E-01	-8.72E-02	4.31E-01
12	singlet	-33.581838	4.26	34330	291.291	4.05E-02	-2.05E-01	-5.34E-01	2.46E-01	6.23E-01
13	singlet	-33.579754	4.31	34788	287.461	1.16E-03	-2.74E-02	8.27E-02	-5.85E-02	1.05E-01
14	singlet	-33.579028	4.33	34947	286.151	7.13E-03	-2.33E-01	-2.79E-02	1.08E-01	2.59E-01
15	singlet	-33.576052	4.41	35600	280.900	1.28E-02	-2.17E-01	-2.33E-01	1.33E-01	3.45E-01
16	singlet	-33.568673	4.61	37220	268.678	7.31E-03	-2.01E-01	-7.44E-02	1.36E-01	2.54E-01
17	singlet	-33.565275	4.71	37965	263.400	4.56E-02	3.81E-01	-4.81E-01	1.36E-01	6.29E-01
18	singlet	-33.562752	4.78	38519	259.614	5.68E-02	3.54E-03	6.25E-01	-3.07E-01	6.96E-01
19	singlet	-33.561093	4.82	38883	257.183	6.19E-03	-5.10E-02	-1.91E-01	1.14E-01	2.28E-01
20	singlet	-33.560693	4.83	38971	256.604	1.12E-02	-4.69E-02	3.04E-01	-8.16E-03	3.08E-01
21	singlet	-33.553354	5.03	40582	246.419	1.14E-02	-3.03E-01	1.47E-02	-2.53E-02	3.04E-01
22	singlet	-33.548566	5.16	41633	240.199	2.34E-01	1.21	-5.80E-01	-2.09E-01	1.36
23	singlet	-33.544608	5.27	42501	235.289	9.10E-03	2.28E-01	-1.34E-01	-1.50E-02	2.65E-01
24	singlet	-33.543860	5.29	42665	234.384	2.26E-02	-3.91E-01	1.42E-01	3.66E-02	4.18E-01
25	singlet	-33.542030	5.34	43067	232.198	8.63E-03	-2.28E-01	1.03E-01	5.55E-02	2.56E-01
26	singlet	-33.541386	5.36	43208	231.439	9.89E-03	2.00E-01	-1.87E-01	4.44E-03	2.74E-01
27	singlet	-33.539643	5.40	43591	229.407	3.04E-02	2.11E-02	-4.72E-01	-7.52E-02	4.79E-01
28	singlet	-33.538108	5.45	43928	227.649	6.50E-02	-5.23E-01	-3.97E-01	2.35E-01	6.98E-01
29	singlet	-33.536567	5.49	44266	225.909	1.74E-02	8.40E-02	3.42E-01	-7.00E-02	3.59E-01
30	singlet	-33.535749	5.51	44446	224.996	6.10E-02	6.60E-01	4.42E-02	-1.19E-01	6.72E-01
31	singlet	-33.533623	5.57	44912	222.659	1.28E-02	2.56E-01	-1.37E-01	-9.72E-02	3.06E-01
32	singlet	-33.531383	5.63	45404	220.248	1.73E-02	2.81E-01	1.71E-01	-1.31E-01	3.54E-01
33	singlet	-33.530438	5.66	45611	219.246	2.35E-01	1.21	-3.95E-01	-2.45E-01	1.30
34	singlet	-33.526038	5.77	46577	214.701	4.00E-02	-5.05E-01	4.43E-02	1.59E-01	5.32E-01
35	singlet	-33.524284	5.82	46962	212.941	3.78E-03	-1.52E-01	4.74E-02	3.32E-02	1.62E-01
36	singlet	-33.523118	5.85	47218	211.787	2.07E-02	1.59E-01	3.10E-01	-1.51E-01	3.80E-01
37	singlet	-33.522222	5.88	47414	210.909	3.25E-03	2.60E-02	1.70E-02	-1.47E-01	1.50E-01
38	singlet	-33.520771	5.92	47733	209.501	5.31E-02	3.69E-01	3.58E-01	-3.17E-01	6.05E-01
39	singlet	-33.518983	5.97	48125	207.793	1.71E-02	1.79E-01	-2.77E-01	-8.80E-02	3.42E-01
40	singlet	-33.518231	5.99	48290	207.083	3.54E-03	2.85E-02	-1.36E-01	6.93E-02	1.55E-01
41	singlet	-33.518100	5.99	48319	206.959	2.38E-02	-3.96E-01	2.42E-02	6.79E-02	4.03E-01
42	singlet	-33.517870	6.00	48370	206.743	3.41E-02	-3.19E-01	-2.61E-01	2.48E-01	4.82E-01
43	singlet	-33.515887	6.05	48805	204.900	5.20E-02	5.12E-01	-2.64E-01	-1.34E-01	5.92E-01
44	singlet	-33.514762	6.08	49052	203.868	8.39E-03	8.51E-02	1.51E-01	-1.61E-01	2.37E-01
45	singlet	-33.513826	6.11	49257	203.019	8.65E-02	5.24E-01	-5.20E-01	1.79E-01	7.60E-01
46	singlet	-33.512791	6.14	49484	202.087	1.87E-02	1.65E-01	-3.08E-01	-4.92E-02	3.53E-01
47	singlet	-33.511783	6.16	49706	201.187	3.60E-02	-2.41E-01	4.20E-01	6.27E-02	4.88E-01
48	singlet	-33.510190	6.21	50055	199.782	3.23E-02	-3.49E-02	4.03E-01	-2.20E-01	4.60E-01
49	singlet	-33.505821	6.32	51014	196.027	2.29E-02	-1.84E-01	3.36E-01	-3.52E-02	3.84E-01
50	singlet	-33.504245	6.37	51360	194.707	2.23E-02	3.21E-01	1.29E-01	-1.51E-01	3.78E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.19Osc. strength : 1.98E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-6.9484	72a	-3.8369	1.8
70a	-6.2569	72a	-3.8369	19.9
71a	-5.3092	72a	-3.8369	73.09
71a	-5.3092	73a	-2.5958	2.41

2 singlet∆E (eV): 2.53Osc. strength : 1.13E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
70a	-6.2569	72a	-3.8369	77.72
71a	-5.3092	72a	-3.8369	14.57
71a	-5.3092	73a	-2.5958	4.94

3 singlet∆E (eV): 2.61Osc. strength : 4.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
69a	-6.4396	72a	-3.8369	99.79

4 singlet∆E (eV): 3.11Osc. strength : 9.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-6.9484	72a	-3.8369	5.2
68a	-6.8487	72a	-3.8369	82.61
71a	-5.3092	72a	-3.8369	1.02
71a	-5.3092	73a	-2.5958	9.36

5 singlet∆E (eV): 3.18Osc. strength : 9.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-6.9484	72a	-3.8369	33.08
68a	-6.8487	72a	-3.8369	2.37
70a	-6.2569	72a	-3.8369	1.03
70a	-6.2569	73a	-2.5958	2.04
71a	-5.3092	72a	-3.8369	5.72
71a	-5.3092	73a	-2.5958	51.82

6 singlet∆E (eV): 3.62Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
66a	-7.3738	72a	-3.8369	65.97
67a	-6.9484	72a	-3.8369	9.8
68a	-6.8487	72a	-3.8369	1.23
70a	-6.2569	73a	-2.5958	18.49
71a	-5.3092	73a	-2.5958	2.54

7 singlet∆E (eV): 3.65Osc. strength : 4.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
66a	-7.3738	72a	-3.8369	33.11
67a	-6.9484	72a	-3.8369	15.62
68a	-6.8487	72a	-3.8369	3.15
70a	-6.2569	73a	-2.5958	41.3
71a	-5.3092	73a	-2.5958	2.47

8 singlet∆E (eV): 3.79Osc. strength : 9.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
64a	-8.1178	72a	-3.8369	1.25
65a	-7.9799	72a	-3.8369	3.89
67a	-6.9484	72a	-3.8369	22.49
67a	-6.9484	73a	-2.5958	2.61
68a	-6.8487	72a	-3.8369	6.43
68a	-6.8487	73a	-2.5958	1.48
70a	-6.2569	73a	-2.5958	35.5
71a	-5.3092	73a	-2.5958	15.31
71a	-5.3092	74a	-1.4044	4.19
71a	-5.3092	75a	-1.3150	1.18

9 singlet∆E (eV): 3.85Osc. strength : 1.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
69a	-6.4396	73a	-2.5958	98.72

10 singlet∆E (eV): 3.94Osc. strength : 8.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-6.9484	73a	-2.5958	1.22
71a	-5.3092	74a	-1.4044	92.96
71a	-5.3092	76a	-0.9943	1.15

11 singlet∆E (eV): 4.04Osc. strength : 1.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
71a	-5.3092	75a	-1.3150	94.91
71a	-5.3092	76a	-0.9943	1.38

12 singlet∆E (eV): 4.26Osc. strength : 4.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
62a	-8.3182	72a	-3.8369	3.77
63a	-8.1237	72a	-3.8369	7.98
64a	-8.1178	72a	-3.8369	4.66
65a	-7.9799	72a	-3.8369	77.4
67a	-6.9484	72a	-3.8369	1.43
71a	-5.3092	73a	-2.5958	1.04

13 singlet∆E (eV): 4.31Osc. strength : 1.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-6.9484	73a	-2.5958	13.39
68a	-6.8487	73a	-2.5958	82.52
71a	-5.3092	76a	-0.9943	2.32

14 singlet∆E (eV): 4.33Osc. strength : 7.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
62a	-8.3182	72a	-3.8369	9.37
63a	-8.1237	72a	-3.8369	80.19
65a	-7.9799	72a	-3.8369	4.15
71a	-5.3092	76a	-0.9943	5.1

15 singlet∆E (eV): 4.41Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
62a	-8.3182	72a	-3.8369	2.03
63a	-8.1237	72a	-3.8369	1.1
67a	-6.9484	73a	-2.5958	37.03
68a	-6.8487	73a	-2.5958	1.24
71a	-5.3092	76a	-0.9943	53.25

16 singlet∆E (eV): 4.61Osc. strength : 7.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
61a	-8.5089	72a	-3.8369	1.08
62a	-8.3182	72a	-3.8369	70.59
63a	-8.1237	72a	-3.8369	3.34
64a	-8.1178	72a	-3.8369	3.18
65a	-7.9799	72a	-3.8369	2.6
67a	-6.9484	73a	-2.5958	8.75
68a	-6.8487	73a	-2.5958	1.83
71a	-5.3092	76a	-0.9943	2.19

17 singlet∆E (eV): 4.71Osc. strength : 4.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
60a	-8.6192	72a	-3.8369	4.66
61a	-8.5089	72a	-3.8369	46.29
64a	-8.1178	72a	-3.8369	38.58
64a	-8.1178	73a	-2.5958	3.7
71a	-5.3092	76a	-0.9943	1.44
71a	-5.3092	77a	-0.2898	1.91

18 singlet∆E (eV): 4.78Osc. strength : 5.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-8.8505	72a	-3.8369	5.19
60a	-8.6192	72a	-3.8369	11.66
61a	-8.5089	72a	-3.8369	31.65
62a	-8.3182	72a	-3.8369	2.06
64a	-8.1178	72a	-3.8369	29.39
64a	-8.1178	73a	-2.5958	4.44
65a	-7.9799	72a	-3.8369	2.31
66a	-7.3738	73a	-2.5958	4.15
67a	-6.9484	72a	-3.8369	1.66
71a	-5.3092	77a	-0.2898	3.18

19 singlet∆E (eV): 4.82Osc. strength : 6.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
61a	-8.5089	72a	-3.8369	1.49
66a	-7.3738	73a	-2.5958	93.75

20 singlet∆E (eV): 4.83Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-8.8505	72a	-3.8369	3.97
60a	-8.6192	72a	-3.8369	78.41
61a	-8.5089	72a	-3.8369	13.88

21 singlet∆E (eV): 5.03Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
69a	-6.4396	74a	-1.4044	7.27
69a	-6.4396	75a	-1.3150	13.56
70a	-6.2569	74a	-1.4044	47.21
70a	-6.2569	75a	-1.3150	20.14
70a	-6.2569	76a	-0.9943	6.91

22 singlet∆E (eV): 5.16Osc. strength : 2.34E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-8.8505	72a	-3.8369	38.35
62a	-8.3182	72a	-3.8369	3.16
62a	-8.3182	73a	-2.5958	1.1
63a	-8.1237	72a	-3.8369	2.16
63a	-8.1237	73a	-2.5958	3.43
65a	-7.9799	73a	-2.5958	1.48
67a	-6.9484	72a	-3.8369	1.06
67a	-6.9484	73a	-2.5958	10.33
67a	-6.9484	74a	-1.4044	1.23
68a	-6.8487	73a	-2.5958	2.61

23 singlet∆E (eV): 5.27Osc. strength : 9.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
58a	-9.1588	72a	-3.8369	1.66
59a	-8.8505	72a	-3.8369	11.96
64a	-8.1178	73a	-2.5958	4.82
69a	-6.4396	74a	-1.4044	4.85
69a	-6.4396	75a	-1.3150	5.98
70a	-6.2569	76a	-0.9943	51.79
71a	-5.3092	77a	-0.2898	13.57

24 singlet∆E (eV): 5.29Osc. strength : 2.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
58a	-9.1588	72a	-3.8369	2.01
64a	-8.1178	73a	-2.5958	7.36
65a	-7.9799	73a	-2.5958	3.92
69a	-6.4396	75a	-1.3150	2.17
70a	-6.2569	76a	-0.9943	14.69
71a	-5.3092	77a	-0.2898	61.8

25 singlet∆E (eV): 5.34Osc. strength : 8.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
58a	-9.1588	72a	-3.8369	89
69a	-6.4396	76a	-0.9943	1.94
70a	-6.2569	76a	-0.9943	2.94

26 singlet∆E (eV): 5.36Osc. strength : 9.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
58a	-9.1588	72a	-3.8369	3.87
59a	-8.8505	72a	-3.8369	1.33
68a	-6.8487	74a	-1.4044	1.21
68a	-6.8487	75a	-1.3150	1.57
69a	-6.4396	74a	-1.4044	17.69
69a	-6.4396	75a	-1.3150	8.53
69a	-6.4396	76a	-0.9943	58.92
70a	-6.2569	74a	-1.4044	1.34
70a	-6.2569	75a	-1.3150	2.77

27 singlet∆E (eV): 5.40Osc. strength : 3.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-8.8505	72a	-3.8369	1.55
67a	-6.9484	74a	-1.4044	3.73
67a	-6.9484	75a	-1.3150	1.78
68a	-6.8487	74a	-1.4044	49.5
68a	-6.8487	75a	-1.3150	11
69a	-6.4396	75a	-1.3150	4.67
69a	-6.4396	76a	-0.9943	7.21
70a	-6.2569	74a	-1.4044	4.77
70a	-6.2569	75a	-1.3150	11.89

28 singlet∆E (eV): 5.45Osc. strength : 6.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-8.8505	72a	-3.8369	8.34
63a	-8.1237	73a	-2.5958	13.77
65a	-7.9799	73a	-2.5958	37
67a	-6.9484	73a	-2.5958	3.23
67a	-6.9484	74a	-1.4044	8.51
67a	-6.9484	75a	-1.3150	2.24
68a	-6.8487	74a	-1.4044	1.86
68a	-6.8487	75a	-1.3150	4.49
70a	-6.2569	75a	-1.3150	4.18
70a	-6.2569	76a	-0.9943	1.53

29 singlet∆E (eV): 5.49Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
63a	-8.1237	73a	-2.5958	3.32
65a	-7.9799	73a	-2.5958	18.01
67a	-6.9484	75a	-1.3150	5.95
68a	-6.8487	74a	-1.4044	26.04
68a	-6.8487	75a	-1.3150	30.46
69a	-6.4396	75a	-1.3150	2.35
70a	-6.2569	75a	-1.3150	4.97
70a	-6.2569	76a	-0.9943	1.15

30 singlet∆E (eV): 5.51Osc. strength : 6.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-8.8505	72a	-3.8369	9.8
62a	-8.3182	73a	-2.5958	2.64
64a	-8.1178	73a	-2.5958	3.59
65a	-7.9799	73a	-2.5958	20.41
67a	-6.9484	73a	-2.5958	2.81
67a	-6.9484	74a	-1.4044	23.58
68a	-6.8487	75a	-1.3150	20.69
70a	-6.2569	76a	-0.9943	1.44
71a	-5.3092	76a	-0.9943	1.33
71a	-5.3092	77a	-0.2898	3.13

31 singlet∆E (eV): 5.57Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-8.8505	72a	-3.8369	1.33
62a	-8.3182	73a	-2.5958	11.96
63a	-8.1237	73a	-2.5958	39.36
65a	-7.9799	73a	-2.5958	5.95
67a	-6.9484	74a	-1.4044	29.84
68a	-6.8487	74a	-1.4044	2.85
71a	-5.3092	77a	-0.2898	1.58

32 singlet∆E (eV): 5.63Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
62a	-8.3182	73a	-2.5958	4.86
63a	-8.1237	73a	-2.5958	5.21
67a	-6.9484	74a	-1.4044	9.82
67a	-6.9484	75a	-1.3150	60.03
67a	-6.9484	76a	-0.9943	3.34
68a	-6.8487	75a	-1.3150	10.16
68a	-6.8487	76a	-0.9943	1.31
70a	-6.2569	75a	-1.3150	1.51

33 singlet∆E (eV): 5.65Osc. strength : 2.35E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
57a	-9.5301	72a	-3.8369	3.62
59a	-8.8505	72a	-3.8369	4.33
59a	-8.8505	73a	-2.5958	1.15
60a	-8.6192	73a	-2.5958	2.19
62a	-8.3182	72a	-3.8369	1.66
62a	-8.3182	73a	-2.5958	5.98
63a	-8.1237	73a	-2.5958	18.1
64a	-8.1178	73a	-2.5958	3.67
67a	-6.9484	73a	-2.5958	6.97
67a	-6.9484	74a	-1.4044	9.85

34 singlet∆E (eV): 5.77Osc. strength : 4.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-9.7571	72a	-3.8369	4.55
56a	-9.6537	72a	-3.8369	4.65
57a	-9.5301	72a	-3.8369	84.25

35 singlet∆E (eV): 5.82Osc. strength : 3.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
61a	-8.5089	73a	-2.5958	1.56
62a	-8.3182	73a	-2.5958	12.9
64a	-8.1178	73a	-2.5958	2.71
71a	-5.3092	78a	0.5092	76.74

36 singlet∆E (eV): 5.85Osc. strength : 2.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
56a	-9.6537	72a	-3.8369	83.7
57a	-9.5301	72a	-3.8369	2.76
61a	-8.5089	73a	-2.5958	1.1
64a	-8.1178	73a	-2.5958	3.57
68a	-6.8487	76a	-0.9943	3.75

37 singlet∆E (eV): 5.88Osc. strength : 3.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
56a	-9.6537	72a	-3.8369	2.42
62a	-8.3182	73a	-2.5958	1.13
67a	-6.9484	76a	-0.9943	16.79
68a	-6.8487	76a	-0.9943	74.19
69a	-6.4396	75a	-1.3150	1.35

38 singlet∆E (eV): 5.92Osc. strength : 5.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-9.7571	72a	-3.8369	17.95
56a	-9.6537	72a	-3.8369	4
60a	-8.6192	73a	-2.5958	1.03
61a	-8.5089	73a	-2.5958	3.27
62a	-8.3182	73a	-2.5958	11.52
63a	-8.1237	73a	-2.5958	1.87
64a	-8.1178	72a	-3.8369	2.49
64a	-8.1178	73a	-2.5958	23.28
64a	-8.1178	76a	-0.9943	1.02
66a	-7.3738	74a	-1.4044	5.88

39 singlet∆E (eV): 5.97Osc. strength : 1.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
61a	-8.5089	73a	-2.5958	7.14
62a	-8.3182	73a	-2.5958	4.48
66a	-7.3738	74a	-1.4044	68.83
67a	-6.9484	76a	-0.9943	1.28
70a	-6.2569	77a	-0.2898	5.76
71a	-5.3092	78a	0.5092	2.56
71a	-5.3092	79a	0.8253	2.34

40 singlet∆E (eV): 5.99Osc. strength : 3.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
60a	-8.6192	73a	-2.5958	1.33
61a	-8.5089	73a	-2.5958	20.47
62a	-8.3182	73a	-2.5958	7.99
64a	-8.1178	73a	-2.5958	1.4
65a	-7.9799	73a	-2.5958	1.6
66a	-7.3738	74a	-1.4044	2.04
67a	-6.9484	76a	-0.9943	1.32
70a	-6.2569	77a	-0.2898	50.97
71a	-5.3092	78a	0.5092	1.45
71a	-5.3092	79a	0.8253	5.59

41 singlet∆E (eV): 5.99Osc. strength : 2.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-8.8505	73a	-2.5958	2.1
61a	-8.5089	73a	-2.5958	56.02
62a	-8.3182	73a	-2.5958	8.94
63a	-8.1237	73a	-2.5958	2
67a	-6.9484	76a	-0.9943	1.47
70a	-6.2569	77a	-0.2898	3.03
71a	-5.3092	78a	0.5092	5.18
71a	-5.3092	79a	0.8253	14.04

42 singlet∆E (eV): 6.00Osc. strength : 3.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-9.7571	72a	-3.8369	34.67
61a	-8.5089	73a	-2.5958	1.72
62a	-8.3182	73a	-2.5958	3.83
64a	-8.1178	73a	-2.5958	3.37
66a	-7.3738	74a	-1.4044	16.49
66a	-7.3738	75a	-1.3150	1.11
67a	-6.9484	76a	-0.9943	5.74
70a	-6.2569	77a	-0.2898	22.96
71a	-5.3092	78a	0.5092	1.22
71a	-5.3092	79a	0.8253	1.9

43 singlet∆E (eV): 6.05Osc. strength : 5.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-9.7571	72a	-3.8369	5.29
60a	-8.6192	73a	-2.5958	2
61a	-8.5089	73a	-2.5958	1.18
66a	-7.3738	74a	-1.4044	1.28
66a	-7.3738	75a	-1.3150	68.72
67a	-6.9484	75a	-1.3150	2.3
68a	-6.8487	75a	-1.3150	2.23
69a	-6.4396	74a	-1.4044	1.62
69a	-6.4396	76a	-0.9943	1.78
70a	-6.2569	74a	-1.4044	1.87

44 singlet∆E (eV): 6.08Osc. strength : 8.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-9.7571	72a	-3.8369	3.65
59a	-8.8505	73a	-2.5958	3.08
60a	-8.6192	73a	-2.5958	65.19
64a	-8.1178	73a	-2.5958	3.75
66a	-7.3738	75a	-1.3150	3.41
67a	-6.9484	76a	-0.9943	1.69
69a	-6.4396	74a	-1.4044	1.56
70a	-6.2569	74a	-1.4044	1.63
70a	-6.2569	75a	-1.3150	1.43
70a	-6.2569	77a	-0.2898	2.49

45 singlet∆E (eV): 6.11Osc. strength : 8.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-9.7571	72a	-3.8369	22.16
56a	-9.6537	72a	-3.8369	1.28
57a	-9.5301	72a	-3.8369	1.61
59a	-8.8505	72a	-3.8369	1.31
59a	-8.8505	73a	-2.5958	2.19
60a	-8.6192	73a	-2.5958	16.9
61a	-8.5089	73a	-2.5958	1.32
62a	-8.3182	73a	-2.5958	1.01
64a	-8.1178	72a	-3.8369	3.48
64a	-8.1178	73a	-2.5958	16.25

46 singlet∆E (eV): 6.14Osc. strength : 1.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-9.7571	72a	-3.8369	1.22
60a	-8.6192	73a	-2.5958	1.57
64a	-8.1178	73a	-2.5958	1.73
66a	-7.3738	74a	-1.4044	1.89
66a	-7.3738	75a	-1.3150	14.99
67a	-6.9484	75a	-1.3150	2.85
68a	-6.8487	74a	-1.4044	1.05
68a	-6.8487	75a	-1.3150	2.35
69a	-6.4396	74a	-1.4044	7.57
69a	-6.4396	75a	-1.3150	1.69

Warning: Σc²_i < 50 %

47 singlet∆E (eV): 6.16Osc. strength : 3.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-9.7571	72a	-3.8369	2.56
64a	-8.1178	73a	-2.5958	3.08
66a	-7.3738	74a	-1.4044	1.31
66a	-7.3738	75a	-1.3150	6.8
67a	-6.9484	75a	-1.3150	1.73
68a	-6.8487	75a	-1.3150	1.36
69a	-6.4396	74a	-1.4044	3.9
69a	-6.4396	76a	-0.9943	2.44
69a	-6.4396	77a	-0.2898	58.76
70a	-6.2569	74a	-1.4044	2.9

48 singlet∆E (eV): 6.21Osc. strength : 3.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-9.7571	72a	-3.8369	1.03
59a	-8.8505	73a	-2.5958	9.38
62a	-8.3182	73a	-2.5958	2.32
67a	-6.9484	76a	-0.9943	32.29
68a	-6.8487	76a	-0.9943	5.49
71a	-5.3092	79a	0.8253	39.94

49 singlet∆E (eV): 6.32Osc. strength : 2.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-6.9484	76a	-0.9943	2.54
71a	-5.3092	79a	0.8253	1.5
71a	-5.3092	80a	1.0120	87.07
71a	-5.3092	81a	1.0597	4.01

50 singlet∆E (eV): 6.37Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
52a	-10.3279	72a	-3.8369	3.53
54a	-10.1845	72a	-3.8369	59.52
59a	-8.8505	73a	-2.5958	2.04
71a	-5.3092	79a	0.8253	1.17
71a	-5.3092	80a	1.0120	4.33
71a	-5.3092	81a	1.0597	26.83

Final results


Total Energy	-918.05176168	Eh
CPCM Dielectric	-0.01940993	Eh
Nuclear Repulsion	1556.29117139	Eh
Dispersion correction	-0.048113465	Eh

Report data

This HTML file

Title:	/Testing_functionals_for_UV 1_PBE_Closed_UV_solv
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/321377
Program:	Orca 5.0.4 - RELEASE
Author:	Dietrich, Fabian
Formula:	C18H12O3
Calculation type:	Single point
Method:	DFT ( PBE )

GENERAL INFO