/Testing_functionals_for_UV 1_B3LYP_Closed_UV

JOB |

Atomic coordinates [Å]

33
/Testing_functionals_for_UV 1_B3LYP_Closed_UV_solv
C	-4.934948	0.733929	0.898677
C	-4.581845	-0.607531	1.308329
C	-3.411897	-1.149691	0.947085
C	-2.449647	-0.429339	0.052567
C	-2.739979	1.060558	-0.091497
C	-4.055919	1.523191	0.239708
C	-1.786201	1.885810	-0.602360
C	-0.480304	1.357321	-0.801107
C	0.693843	2.043759	-1.405310
O	1.777729	1.196889	-1.279311
C	-0.077128	0.144814	-0.363154
C	1.366699	0.025834	-0.604093
O	0.765972	3.119460	-1.914878
O	2.146829	-0.829243	-0.321404
C	-0.973684	-0.781054	0.396297
C	-0.697051	-2.251610	0.156920
C	-0.707747	-2.777244	-1.134435
C	-0.486102	-4.130314	-1.349497
C	-0.249896	-4.979019	-0.272952
C	-0.231722	-4.463157	1.016303
C	-0.453310	-3.106801	1.227008
H	-5.908135	1.121767	1.168830
H	-5.277655	-1.164578	1.921360
H	-3.148824	-2.155691	1.243812
H	-2.621393	-0.832253	-0.961475
H	-4.309272	2.548253	0.000918
H	-1.992212	2.921237	-0.834346
H	-0.814730	-0.585929	1.466400
H	-0.877181	-2.123589	-1.980874
H	-0.490950	-4.521886	-2.357866
H	-0.074402	-6.033061	-0.440354
H	-0.040182	-5.113630	1.859173
H	-0.428265	-2.707807	2.233145

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	1.352726
C1	H22	1.081894
C1	C2	1.446379
C2	H23	1.081786
C2	C3	1.339109
C3	C4	1.498331
C3	H24	1.081337
C4	C5	1.524743
C4	C15	1.555738
C4	H25	1.104589
C5	C7	1.360777
C5	C6	1.433675
C6	H26	1.082571
C7	H27	1.080910
C7	C8	1.422733
C8	C11	1.350751
C8	C9	1.488247
C9	O13	1.192474
C9	O10	1.381258
O10	C12	1.412882
C11	C12	1.468620
C11	C15	1.495931
C12	O14	1.191500
C15	H28	1.099300
C15	C16	1.515375
C16	C17	1.394275
C16	C21	1.391348
C17	C18	1.387868
C17	H29	1.082789
C18	C19	1.391058
C18	H30	1.081739
C19	C20	1.388748
C19	H31	1.081585
C20	H32	1.081773
C20	C21	1.390395
C21	H33	1.082652

Solvation input


CPCM Dielectric	-0.01955293Eh
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	-918.62267080	Eh
Nuclear Repulsion	1562.09175563	Eh
Electronic Energy	-2480.71442644	Eh
One Electron Energy	-4349.66242886	Eh
Two Electron Energy	1868.94800243	Eh
Potential Energy	-1833.31584746	Eh
Kinetic Energy	914.69317666	Eh
Virial Ratio	2.00429597

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.40476	10.11024	-3.29452
y	-11.14345	10.23126	-0.91219
z	5.41306	-4.31797	1.09509
μ [Debye]			9.12401

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	-33.759240	0.00	0	0.0000
1	singlet	-33.667671	2.49	20097	497.592	2.98E-01	-2.14	-2.58E-02	5.21E-01	2.21
2	singlet	-33.642721	3.17	25573	391.045	3.72E-02	6.37E-01	1.46E-01	-2.27E-01	6.92E-01
3	singlet	-33.634470	3.40	27384	365.185	4.61E-03	4.75E-02	-2.30E-01	2.33E-03	2.35E-01
4	singlet	-33.622818	3.71	29941	333.993	9.22E-02	-6.06E-01	-7.23E-01	3.50E-01	1.00
5	singlet	-33.613504	3.97	31985	312.648	1.58E-02	-1.06E-01	-3.70E-01	1.22E-01	4.04E-01
6	singlet	-33.604831	4.20	33889	295.088	1.91E-01	2.31E-01	-1.27	4.08E-01	1.36
7	singlet	-33.594898	4.47	36069	277.252	6.06E-03	-1.48E-01	1.82E-01	-4.34E-03	2.35E-01
8	singlet	-33.587407	4.68	37713	265.164	5.74E-04	-5.85E-02	-3.93E-02	-6.79E-03	7.08E-02
9	singlet	-33.586357	4.70	37943	263.554	5.04E-03	8.13E-02	3.63E-02	-1.89E-01	2.09E-01
10	singlet	-33.582465	4.81	38797	257.751	2.74E-02	-3.05E-01	3.71E-01	3.98E-02	4.82E-01
11	singlet	-33.580002	4.88	39338	254.209	1.58E-03	9.01E-02	-1.88E-02	6.90E-02	1.15E-01
12	singlet	-33.571947	5.10	41106	243.277	2.10E-02	-7.14E-02	-3.71E-01	1.59E-01	4.10E-01
13	singlet	-33.570405	5.14	41444	241.291	2.81E-02	1.82E-01	3.88E-01	-1.97E-01	4.73E-01
14	singlet	-33.564626	5.30	42713	234.126	1.31E-02	-6.31E-02	-2.65E-01	1.64E-01	3.18E-01
15	singlet	-33.560867	5.40	43538	229.689	1.92E-03	-6.12E-02	8.21E-02	6.37E-02	1.20E-01
16	singlet	-33.552850	5.62	45297	220.767	7.00E-03	1.85E-01	1.24E-01	-3.05E-02	2.25E-01
17	singlet	-33.550709	5.67	45767	218.500	3.03E-01	1.14	-9.39E-01	2.91E-02	1.47
18	singlet	-33.549855	5.70	45954	217.609	1.37E-02	-1.86E-01	-1.98E-01	1.55E-01	3.13E-01
19	singlet	-33.548516	5.73	46248	216.226	1.12E-02	8.40E-02	-2.60E-01	6.93E-02	2.82E-01
20	singlet	-33.545370	5.82	46939	213.045	2.51E-01	-1.23	2.60E-01	4.19E-01	1.32
21	singlet	-33.540089	5.96	48098	207.912	1.99E-01	1.10	2.13E-01	-3.34E-01	1.16
22	singlet	-33.537394	6.04	48689	205.386	2.62E-02	2.88E-02	-3.84E-01	1.70E-01	4.21E-01
23	singlet	-33.534815	6.11	49255	203.026	3.05E-02	2.41E-01	3.81E-01	2.18E-02	4.52E-01
24	singlet	-33.532698	6.16	49720	201.129	7.74E-02	-3.67E-01	-5.14E-01	3.35E-01	7.15E-01
25	singlet	-33.531261	6.20	50035	199.861	9.57E-03	2.46E-01	-1.70E-02	-4.46E-02	2.50E-01
26	singlet	-33.529397	6.25	50444	198.240	9.77E-02	7.20E-01	-3.17E-01	-1.35E-01	7.98E-01
27	singlet	-33.527978	6.29	50756	197.023	5.40E-02	-1.89E-01	-3.51E-01	4.37E-01	5.92E-01
28	singlet	-33.522817	6.43	51889	192.722	1.16E-02	1.24E-01	-2.38E-01	3.53E-02	2.71E-01
29	singlet	-33.521116	6.48	52262	191.346	4.21E-02	-2.81E-01	4.18E-01	1.02E-01	5.14E-01
30	singlet	-33.520363	6.50	52427	190.742	1.21E-01	-5.11E-01	6.92E-01	1.40E-01	8.72E-01
31	singlet	-33.519695	6.52	52574	190.211	4.87E-02	-2.37E-02	5.51E-01	3.50E-02	5.52E-01
32	singlet	-33.517125	6.59	53138	188.192	1.57E-03	5.27E-02	-5.29E-02	-6.43E-02	9.86E-02
33	singlet	-33.515789	6.62	53431	187.159	1.07E-03	-6.52E-02	-3.02E-02	-3.81E-02	8.13E-02
34	singlet	-33.512341	6.72	54188	184.545	2.11E-02	3.24E-01	-1.51E-01	1.76E-02	3.58E-01
35	singlet	-33.511145	6.75	54450	183.656	1.58E-02	-2.88E-01	4.02E-03	1.13E-01	3.09E-01
36	singlet	-33.508893	6.81	54945	182.004	1.71E-02	-1.95E-01	2.31E-01	1.04E-01	3.20E-01
37	singlet	-33.506555	6.88	55458	180.319	3.25E-02	-1.17E-01	-2.51E-01	-3.40E-01	4.39E-01
38	singlet	-33.506268	6.88	55521	180.115	4.21E-03	1.20E-01	-1.22E-03	1.01E-01	1.58E-01
39	singlet	-33.505507	6.90	55688	179.575	1.85E-01	-7.15E-03	-4.82E-01	-9.27E-01	1.04
40	singlet	-33.504267	6.94	55960	178.701	6.90E-02	-5.14E-01	3.69E-01	6.71E-02	6.37E-01
41	singlet	-33.503495	6.96	56129	178.162	4.75E-01	-3.99E-01	1.60	-2.01E-01	1.67
42	singlet	-33.502010	7.00	56455	177.133	1.99E-02	3.16E-01	7.91E-02	9.86E-02	3.40E-01
43	singlet	-33.500956	7.03	56686	176.411	1.55E-01	-3.17E-01	-6.72E-01	5.90E-01	9.50E-01
44	singlet	-33.499292	7.07	57052	175.281	1.57E-02	-2.56E-01	-6.69E-02	-1.44E-01	3.01E-01
45	singlet	-33.496412	7.15	57684	173.361	5.33E-02	1.02E-01	-2.61E-01	4.75E-01	5.51E-01
46	singlet	-33.496121	7.16	57748	173.169	2.25E-02	-9.05E-02	7.17E-03	3.46E-01	3.58E-01
47	singlet	-33.495477	7.18	57889	172.746	7.13E-03	3.27E-02	-3.24E-02	1.96E-01	2.01E-01
48	singlet	-33.494976	7.19	57999	172.418	3.66E-01	-5.33E-02	1.57E-01	1.43	1.44
49	singlet	-33.493803	7.22	58256	171.657	2.84E-01	-4.63E-01	1.15	2.32E-01	1.26
50	singlet	-33.492767	7.25	58484	170.989	4.07E-01	-6.13E-01	1.27	-5.49E-01	1.51

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.49Osc. strength : 2.98E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
70a	-6.9462	72a	-3.1088	1.85
71a	-5.8558	72a	-3.1088	93.72

2 singlet∆E (eV): 3.17Osc. strength : 3.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-8.1829	72a	-3.1088	1.42
70a	-6.9462	72a	-3.1088	95.2
71a	-5.8558	72a	-3.1088	1.44
71a	-5.8558	73a	-1.6839	1.22

3 singlet∆E (eV): 3.40Osc. strength : 4.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
69a	-7.1034	72a	-3.1088	99.86

4 singlet∆E (eV): 3.71Osc. strength : 9.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-8.1829	72a	-3.1088	1.18
68a	-7.6540	72a	-3.1088	19.43
71a	-5.8558	72a	-3.1088	1.27
71a	-5.8558	73a	-1.6839	74.23

5 singlet∆E (eV): 3.97Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
67a	-8.1829	72a	-3.1088	88.74
67a	-8.1829	73a	-1.6839	2.48
68a	-7.6540	72a	-3.1088	1.63
70a	-6.9462	72a	-3.1088	1.96
71a	-5.8558	73a	-1.6839	3.05

6 singlet∆E (eV): 4.20Osc. strength : 1.91E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
63a	-9.3449	72a	-3.1088	1.58
65a	-8.9671	72a	-3.1088	1.32
67a	-8.1829	72a	-3.1088	3.54
68a	-7.6540	72a	-3.1088	69.85
71a	-5.8558	73a	-1.6839	15.18
71a	-5.8558	76a	0.0286	1.46

7 singlet∆E (eV): 4.47Osc. strength : 6.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
64a	-9.1983	72a	-3.1088	3.1
66a	-8.7071	72a	-3.1088	91.52
66a	-8.7071	73a	-1.6839	2.11

8 singlet∆E (eV): 4.68Osc. strength : 5.74E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
70a	-6.9462	73a	-1.6839	77.19
71a	-5.8558	74a	-0.5331	20.2

9 singlet∆E (eV): 4.70Osc. strength : 5.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
68a	-7.6540	73a	-1.6839	1.07
70a	-6.9462	73a	-1.6839	19.42
71a	-5.8558	74a	-0.5331	76.73

10 singlet∆E (eV): 4.81Osc. strength : 2.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
69a	-7.1034	73a	-1.6839	1.1
71a	-5.8558	75a	-0.4279	95.9

11 singlet∆E (eV): 4.88Osc. strength : 1.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
69a	-7.1034	73a	-1.6839	97.34
71a	-5.8558	75a	-0.4279	1.08

12 singlet∆E (eV): 5.10Osc. strength : 2.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
63a	-9.3449	72a	-3.1088	3.91
64a	-9.1983	72a	-3.1088	11.16
65a	-8.9671	72a	-3.1088	31.74
68a	-7.6540	72a	-3.1088	1.42
68a	-7.6540	73a	-1.6839	12.12
71a	-5.8558	76a	0.0286	33.7

13 singlet∆E (eV): 5.14Osc. strength : 2.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
60a	-9.7435	72a	-3.1088	1.25
63a	-9.3449	72a	-3.1088	1.93
64a	-9.1983	72a	-3.1088	27.01
65a	-8.9671	72a	-3.1088	18.12
66a	-8.7071	72a	-3.1088	1.21
68a	-7.6540	73a	-1.6839	14.75
71a	-5.8558	76a	0.0286	31.52

14 singlet∆E (eV): 5.30Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
64a	-9.1983	72a	-3.1088	37.88
65a	-8.9671	72a	-3.1088	29.44
66a	-8.7071	72a	-3.1088	1.02
68a	-7.6540	73a	-1.6839	24.46
71a	-5.8558	76a	0.0286	1.81

15 singlet∆E (eV): 5.40Osc. strength : 1.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
69a	-7.1034	74a	-0.5331	16.63
69a	-7.1034	75a	-0.4279	26.3
70a	-6.9462	74a	-0.5331	34.75
70a	-6.9462	75a	-0.4279	17.24
70a	-6.9462	76a	0.0286	1.37

16 singlet∆E (eV): 5.62Osc. strength : 7.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
58a	-10.2478	72a	-3.1088	1.41
59a	-9.9156	72a	-3.1088	3.24
61a	-9.6142	72a	-3.1088	47.16
62a	-9.4307	72a	-3.1088	6.11
67a	-8.1829	72a	-3.1088	1.73
67a	-8.1829	73a	-1.6839	34.04

17 singlet∆E (eV): 5.67Osc. strength : 3.03E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-9.9156	72a	-3.1088	3.58
61a	-9.6142	72a	-3.1088	4.35
62a	-9.4307	72a	-3.1088	1.21
63a	-9.3449	72a	-3.1088	47.03
64a	-9.1983	72a	-3.1088	6.73
68a	-7.6540	72a	-3.1088	2.02
68a	-7.6540	73a	-1.6839	9.46
71a	-5.8558	76a	0.0286	8.95
71a	-5.8558	77a	0.7474	7.9

18 singlet∆E (eV): 5.70Osc. strength : 1.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-9.9156	72a	-3.1088	1.72
60a	-9.7435	72a	-3.1088	1.24
61a	-9.6142	72a	-3.1088	1.34
62a	-9.4307	72a	-3.1088	69.11
64a	-9.1983	72a	-3.1088	1.54
67a	-8.1829	73a	-1.6839	16.56
68a	-7.6540	73a	-1.6839	1.71
71a	-5.8558	77a	0.7474	1.18

19 singlet∆E (eV): 5.73Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-9.9156	72a	-3.1088	1.78
60a	-9.7435	72a	-3.1088	2.92
61a	-9.6142	72a	-3.1088	38.18
62a	-9.4307	72a	-3.1088	12.94
63a	-9.3449	72a	-3.1088	1.64
64a	-9.1983	72a	-3.1088	1.08
66a	-8.7071	73a	-1.6839	1.32
67a	-8.1829	73a	-1.6839	32.72

20 singlet∆E (eV): 5.82Osc. strength : 2.51E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-9.9156	72a	-3.1088	4.62
60a	-9.7435	72a	-3.1088	34.03
62a	-9.4307	72a	-3.1088	8.64
63a	-9.3449	72a	-3.1088	4.44
64a	-9.1983	72a	-3.1088	6.31
64a	-9.1983	73a	-1.6839	1.21
65a	-8.9671	72a	-3.1088	4.48
68a	-7.6540	73a	-1.6839	12.91
68a	-7.6540	76a	0.0286	1.09
71a	-5.8558	76a	0.0286	6.14

21 singlet∆E (eV): 5.96Osc. strength : 1.99E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-9.9156	72a	-3.1088	10.26
60a	-9.7435	72a	-3.1088	51.98
63a	-9.3449	72a	-3.1088	1.85
65a	-8.9671	72a	-3.1088	4.07
67a	-8.1829	73a	-1.6839	3.32
68a	-7.6540	73a	-1.6839	9.48
71a	-5.8558	76a	0.0286	4.96
71a	-5.8558	77a	0.7474	6.96

22 singlet∆E (eV): 6.04Osc. strength : 2.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
63a	-9.3449	72a	-3.1088	17.79
65a	-8.9671	72a	-3.1088	1.9
68a	-7.6540	73a	-1.6839	1.65
70a	-6.9462	76a	0.0286	1.27
71a	-5.8558	76a	0.0286	1.48
71a	-5.8558	77a	0.7474	61.42
71a	-5.8558	78a	1.1808	6.66

23 singlet∆E (eV): 6.11Osc. strength : 3.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-9.9156	72a	-3.1088	8.15
69a	-7.1034	74a	-0.5331	24.67
69a	-7.1034	75a	-0.4279	8.03
70a	-6.9462	74a	-0.5331	22.04
70a	-6.9462	75a	-0.4279	23.99
70a	-6.9462	76a	0.0286	1.59
71a	-5.8558	77a	0.7474	1.99
71a	-5.8558	78a	1.1808	3.68

24 singlet∆E (eV): 6.16Osc. strength : 7.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-9.9156	72a	-3.1088	55.56
60a	-9.7435	72a	-3.1088	1.2
61a	-9.6142	72a	-3.1088	1.74
63a	-9.3449	72a	-3.1088	10.04
65a	-8.9671	72a	-3.1088	1.25
68a	-7.6540	73a	-1.6839	1.81
69a	-7.1034	74a	-0.5331	4.28
69a	-7.1034	75a	-0.4279	2.84
70a	-6.9462	74a	-0.5331	1.12
70a	-6.9462	75a	-0.4279	4.19

25 singlet∆E (eV): 6.20Osc. strength : 9.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
64a	-9.1983	72a	-3.1088	1.36
66a	-8.7071	72a	-3.1088	1.36
66a	-8.7071	73a	-1.6839	82.37
67a	-8.1829	73a	-1.6839	3.88
70a	-6.9462	76a	0.0286	1.14
71a	-5.8558	78a	1.1808	2

26 singlet∆E (eV): 6.25Osc. strength : 9.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
63a	-9.3449	72a	-3.1088	1.2
66a	-8.7071	73a	-1.6839	2.47
69a	-7.1034	74a	-0.5331	1.48
70a	-6.9462	76a	0.0286	1.25
71a	-5.8558	77a	0.7474	4.82
71a	-5.8558	78a	1.1808	78.24
71a	-5.8558	80a	1.6673	1.93

27 singlet∆E (eV): 6.29Osc. strength : 5.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-9.9156	72a	-3.1088	1.83
63a	-9.3449	72a	-3.1088	1.36
68a	-7.6540	73a	-1.6839	1.26
69a	-7.1034	75a	-0.4279	4.08
70a	-6.9462	74a	-0.5331	3.7
70a	-6.9462	75a	-0.4279	8.42
70a	-6.9462	76a	0.0286	70.06

28 singlet∆E (eV): 6.43Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
57a	-10.7704	72a	-3.1088	2.55
58a	-10.2478	72a	-3.1088	86.14
59a	-9.9156	72a	-3.1088	1.68
61a	-9.6142	72a	-3.1088	1.88
61a	-9.6142	73a	-1.6839	1.18
70a	-6.9462	76a	0.0286	1.23

29 singlet∆E (eV): 6.48Osc. strength : 4.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
56a	-10.9062	72a	-3.1088	3.56
58a	-10.2478	72a	-3.1088	1.22
60a	-9.7435	72a	-3.1088	2.1
60a	-9.7435	73a	-1.6839	3.35
63a	-9.3449	73a	-1.6839	1.26
64a	-9.1983	73a	-1.6839	19.61
65a	-8.9671	73a	-1.6839	32.19
68a	-7.6540	74a	-0.5331	22.63
68a	-7.6540	75a	-0.4279	1.57
69a	-7.1034	76a	0.0286	1.48

30 singlet∆E (eV): 6.50Osc. strength : 1.21E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
56a	-10.9062	72a	-3.1088	1.75
60a	-9.7435	73a	-1.6839	1.13
64a	-9.1983	73a	-1.6839	7.42
65a	-8.9671	73a	-1.6839	14.2
68a	-7.6540	74a	-0.5331	43.59
69a	-7.1034	74a	-0.5331	1.87
69a	-7.1034	75a	-0.4279	2.23
69a	-7.1034	76a	0.0286	17.52
70a	-6.9462	74a	-0.5331	1.97
70a	-6.9462	75a	-0.4279	2.04

31 singlet∆E (eV): 6.52Osc. strength : 4.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
65a	-8.9671	73a	-1.6839	1.92
68a	-7.6540	74a	-0.5331	26.97
69a	-7.1034	74a	-0.5331	3.44
69a	-7.1034	75a	-0.4279	1.59
69a	-7.1034	76a	0.0286	53.52
70a	-6.9462	74a	-0.5331	1.66
70a	-6.9462	75a	-0.4279	6.61

32 singlet∆E (eV): 6.59Osc. strength : 1.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
64a	-9.1983	73a	-1.6839	3.39
68a	-7.6540	74a	-0.5331	1.09
68a	-7.6540	75a	-0.4279	89.42
69a	-7.1034	76a	0.0286	1.3

33 singlet∆E (eV): 6.62Osc. strength : 1.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
64a	-9.1983	73a	-1.6839	14.71
65a	-8.9671	73a	-1.6839	3.56
68a	-7.6540	75a	-0.4279	1.98
71a	-5.8558	79a	1.6098	65.18
71a	-5.8558	80a	1.6673	3.39
71a	-5.8558	81a	1.7208	3.74

34 singlet∆E (eV): 6.72Osc. strength : 2.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
56a	-10.9062	72a	-3.1088	1.97
64a	-9.1983	73a	-1.6839	12.12
65a	-8.9671	73a	-1.6839	10.27
68a	-7.6540	75a	-0.4279	1.15
71a	-5.8558	78a	1.1808	1.43
71a	-5.8558	79a	1.6098	13.9
71a	-5.8558	80a	1.6673	15.14
71a	-5.8558	81a	1.7208	35.8
71a	-5.8558	84a	2.3407	1.16

35 singlet∆E (eV): 6.75Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-11.1093	72a	-3.1088	24.48
56a	-10.9062	72a	-3.1088	17.07
57a	-10.7704	72a	-3.1088	43.35
58a	-10.2478	72a	-3.1088	4.08
64a	-9.1983	73a	-1.6839	1.06
65a	-8.9671	73a	-1.6839	1.43
70a	-6.9462	77a	0.7474	1.32

36 singlet∆E (eV): 6.81Osc. strength : 1.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-11.1093	72a	-3.1088	1.09
56a	-10.9062	72a	-3.1088	3.65
64a	-9.1983	73a	-1.6839	2.73
65a	-8.9671	73a	-1.6839	8.51
68a	-7.6540	76a	0.0286	6.21
70a	-6.9462	77a	0.7474	2.48
71a	-5.8558	80a	1.6673	11.53
71a	-5.8558	81a	1.7208	47.58
71a	-5.8558	82a	1.8907	4.01
71a	-5.8558	83a	2.1198	3.96

37 singlet∆E (eV): 6.88Osc. strength : 3.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-11.1093	72a	-3.1088	2.69
61a	-9.6142	73a	-1.6839	1.41
64a	-9.1983	73a	-1.6839	1.02
65a	-8.9671	73a	-1.6839	3.35
67a	-8.1829	74a	-0.5331	8.53
68a	-7.6540	76a	0.0286	6.29
69a	-7.1034	75a	-0.4279	6.58
70a	-6.9462	74a	-0.5331	3.57
70a	-6.9462	76a	0.0286	3.9
70a	-6.9462	77a	0.7474	1.26

Warning: Σc²_i < 50 %

38 singlet∆E (eV): 6.88Osc. strength : 4.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
53a	-11.5939	72a	-3.1088	1.24
56a	-10.9062	72a	-3.1088	53.42
57a	-10.7704	72a	-3.1088	10.11
61a	-9.6142	73a	-1.6839	6.02
64a	-9.1983	73a	-1.6839	8.13
68a	-7.6540	76a	0.0286	5.52
70a	-6.9462	77a	0.7474	2.73

39 singlet∆E (eV): 6.90Osc. strength : 1.85E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-11.1093	72a	-3.1088	2.38
56a	-10.9062	72a	-3.1088	2.39
66a	-8.7071	74a	-0.5331	1.49
67a	-8.1829	74a	-0.5331	38.15
68a	-7.6540	76a	0.0286	2.12
69a	-7.1034	75a	-0.4279	13.13
69a	-7.1034	76a	0.0286	4.53
70a	-6.9462	74a	-0.5331	7.5
70a	-6.9462	76a	0.0286	2.9
70a	-6.9462	77a	0.7474	1.14

40 singlet∆E (eV): 6.94Osc. strength : 6.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-11.1093	72a	-3.1088	2.78
56a	-10.9062	72a	-3.1088	1.26
57a	-10.7704	72a	-3.1088	12.12
64a	-9.1983	73a	-1.6839	3.21
65a	-8.9671	73a	-1.6839	1.62
67a	-8.1829	77a	0.7474	2.15
69a	-7.1034	74a	-0.5331	1.28
70a	-6.9462	77a	0.7474	65.29

41 singlet∆E (eV): 6.96Osc. strength : 4.75E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-11.1093	72a	-3.1088	9.31
56a	-10.9062	72a	-3.1088	3.63
61a	-9.6142	73a	-1.6839	4.16
64a	-9.1983	73a	-1.6839	1.56
66a	-8.7071	75a	-0.4279	1.33
67a	-8.1829	75a	-0.4279	25.4
68a	-7.6540	76a	0.0286	4.88
69a	-7.1034	74a	-0.5331	14.53
69a	-7.1034	76a	0.0286	8.4
70a	-6.9462	75a	-0.4279	8.98

42 singlet∆E (eV): 7.00Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-11.1093	72a	-3.1088	5.05
57a	-10.7704	72a	-3.1088	8.88
58a	-10.2478	73a	-1.6839	3.28
59a	-9.9156	73a	-1.6839	4.61
61a	-9.6142	73a	-1.6839	46.33
63a	-9.3449	73a	-1.6839	10.01
67a	-8.1829	74a	-0.5331	1.84
67a	-8.1829	76a	0.0286	1.1
68a	-7.6540	76a	0.0286	4.79
69a	-7.1034	75a	-0.4279	1.09

43 singlet∆E (eV): 7.03Osc. strength : 1.55E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-11.1093	72a	-3.1088	31.42
56a	-10.9062	72a	-3.1088	1.32
57a	-10.7704	72a	-3.1088	7.17
61a	-9.6142	73a	-1.6839	8.58
64a	-9.1983	73a	-1.6839	5.04
65a	-8.9671	73a	-1.6839	1.19
67a	-8.1829	75a	-0.4279	14.01
69a	-7.1034	74a	-0.5331	3.53
69a	-7.1034	76a	0.0286	1.32
70a	-6.9462	75a	-0.4279	2.96

44 singlet∆E (eV): 7.07Osc. strength : 1.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-11.1093	72a	-3.1088	1.79
59a	-9.9156	73a	-1.6839	1.38
60a	-9.7435	73a	-1.6839	1.95
62a	-9.4307	73a	-1.6839	4.25
63a	-9.3449	73a	-1.6839	1.15
67a	-8.1829	74a	-0.5331	2.21
67a	-8.1829	75a	-0.4279	1.51
68a	-7.6540	76a	0.0286	8.64
71a	-5.8558	80a	1.6673	9.62
71a	-5.8558	81a	1.7208	1.27

Warning: Σc²_i < 50 %

45 singlet∆E (eV): 7.15Osc. strength : 5.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-11.1093	72a	-3.1088	3.33
57a	-10.7704	72a	-3.1088	3.72
60a	-9.7435	73a	-1.6839	3.1
61a	-9.6142	73a	-1.6839	3.05
62a	-9.4307	73a	-1.6839	46.73
62a	-9.4307	75a	-0.4279	1.45
63a	-9.3449	73a	-1.6839	2.58
64a	-9.1983	73a	-1.6839	1.28
67a	-8.1829	74a	-0.5331	3.69
67a	-8.1829	75a	-0.4279	4.82

46 singlet∆E (eV): 7.16Osc. strength : 2.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
62a	-9.4307	73a	-1.6839	17.66
63a	-9.3449	73a	-1.6839	1.39
67a	-8.1829	74a	-0.5331	1.32
68a	-7.6540	76a	0.0286	12.68
71a	-5.8558	79a	1.6098	1.3
71a	-5.8558	80a	1.6673	10.42
71a	-5.8558	82a	1.8907	12.21
71a	-5.8558	83a	2.1198	27.25
71a	-5.8558	84a	2.3407	5.44
71a	-5.8558	89a	2.9778	1.06

47 singlet∆E (eV): 7.18Osc. strength : 7.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
63a	-9.3449	73a	-1.6839	1.02
69a	-7.1034	77a	0.7474	91.39
69a	-7.1034	78a	1.1808	1.8
69a	-7.1034	80a	1.6673	1.25

48 singlet∆E (eV): 7.19Osc. strength : 3.66E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
55a	-11.1093	72a	-3.1088	1.44
60a	-9.7435	73a	-1.6839	1.02
62a	-9.4307	73a	-1.6839	2.6
63a	-9.3449	73a	-1.6839	12.17
67a	-8.1829	74a	-0.5331	21.51
67a	-8.1829	76a	0.0286	2.88
68a	-7.6540	76a	0.0286	3.91
69a	-7.1034	75a	-0.4279	14.4
69a	-7.1034	77a	0.7474	3.03
70a	-6.9462	74a	-0.5331	7.82

49 singlet∆E (eV): 7.22Osc. strength : 2.84E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
60a	-9.7435	73a	-1.6839	1.12
61a	-9.6142	73a	-1.6839	6.55
62a	-9.4307	73a	-1.6839	8.25
63a	-9.3449	73a	-1.6839	55.64
65a	-8.9671	73a	-1.6839	1.39
67a	-8.1829	74a	-0.5331	6.23
67a	-8.1829	75a	-0.4279	1.08
68a	-7.6540	76a	0.0286	4.33
69a	-7.1034	75a	-0.4279	2.14
70a	-6.9462	74a	-0.5331	1.26

50 singlet∆E (eV): 7.25Osc. strength : 4.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
59a	-9.9156	73a	-1.6839	1.77
60a	-9.7435	73a	-1.6839	1.7
62a	-9.4307	73a	-1.6839	7.58
63a	-9.3449	73a	-1.6839	1.14
67a	-8.1829	75a	-0.4279	20.91
67a	-8.1829	76a	0.0286	3.12
68a	-7.6540	76a	0.0286	3.05
69a	-7.1034	74a	-0.5331	5.58
69a	-7.1034	76a	0.0286	1.13
70a	-6.9462	75a	-0.4279	4.61

Final results


Total Energy	-918.6226708	Eh
Final Single Point Energy	-918.53110194
CPCM Dielectric	-0.01955293	Eh
Nuclear Repulsion	1562.09175563	Eh

Report data

This HTML file

Title:	/Testing_functionals_for_UV 1_B3LYP_Closed_UV_solv
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/321400
Program:	Orca 5.0.4 - RELEASE
Author:	Dietrich, Fabian
Formula:	C18H12O3
Calculation type:	Single point
Method:	DFT ( B3LYP )

GENERAL INFO