/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto

JOB |

Atomic coordinates [Å]

57
/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_62
C	-2.006441	-0.916754	-0.174169
C	-2.486796	0.320226	-0.788202
C	-1.649833	1.513793	-0.735405
C	-0.641557	1.633894	0.400618
C	-0.236247	0.301966	0.973284
C	-0.465311	-0.900377	0.055088
C	0.576863	2.545084	0.158097
H	0.213792	3.419636	-0.388314
H	0.916622	2.897367	1.129197
H	-1.220548	2.118101	1.195118
C	-3.688499	0.376332	-1.504116
C	-4.724837	-0.687292	-1.519841
H	-5.357259	-0.518656	-2.392453
H	-4.243322	-1.660450	-1.604257
O	-3.988254	1.427536	-2.203106
O	-1.834182	2.490825	-1.455401
O	0.207333	0.197373	2.088645
O	-2.635797	-1.918229	0.068154
O	0.146167	-0.563795	-1.190801
H	-0.283497	-1.040883	-1.904290
C	0.110700	-2.186371	0.632492
H	-0.158201	-2.251793	1.683900
H	-0.372043	-3.029901	0.135452
C	-5.591935	-0.680598	-0.239548
H	-4.919082	-0.813707	0.611020
C	-6.347594	0.633364	-0.072052
H	-5.677809	1.490791	0.013864
H	-6.960294	0.604970	0.829147
H	-7.010911	0.815888	-0.920265
C	-6.543904	-1.870068	-0.281054
H	-7.154000	-1.904346	0.621740
H	-5.998534	-2.811759	-0.354078
H	-7.220538	-1.800497	-1.135889
C	1.727436	1.979031	-0.633629
H	1.472972	1.601194	-1.619554
C	3.052554	2.152829	-0.359018
C	4.089260	1.915629	-1.430981
H	4.451943	2.885217	-1.781317
H	4.960651	1.380539	-1.051311
H	3.686064	1.381796	-2.290582
C	3.565970	2.847793	0.875071
H	4.525907	2.435021	1.184781
H	2.881904	2.800199	1.719307
H	3.737993	3.901888	0.643046
C	1.605135	-2.309371	0.422983
H	1.900714	-2.590356	-0.585052
C	2.580313	-2.364052	1.372005
C	3.970288	-2.822869	1.008521
H	4.737586	-2.177705	1.438479
H	4.121853	-2.893710	-0.068004
H	4.130536	-3.815784	1.435479
C	2.326556	-2.219146	2.844645
H	2.312242	-3.216248	3.292242
H	1.389525	-1.720752	3.071844
H	3.137952	-1.673566	3.327119
H	-3.242877	2.083054	-2.128620
Ag	2.507197	-0.121896	0.249081

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.558175
C1	C2	1.462155
C1	O18	1.207378
C2	C3	1.458731
C2	C11	1.399918
C3	C4	1.523677
C3	O16	1.227587
C4	C7	1.540659
C4	C5	1.505408
C4	H10	1.095864
C5	C6	1.530092
C5	O17	1.204879
C6	C21	1.522815
C6	O19	1.428087
C7	C34	1.507005
C7	H8	1.093264
C7	H9	1.087463
C11	C12	1.485106
C11	O15	1.297486
C12	C24	1.546303
C12	H13	1.090801
C12	H14	1.089045
O15	H56	0.995409
O19	H20	0.959839
C21	C45	1.514054
C21	H23	1.091619
C21	H22	1.087220
C24	C26	1.524982
C24	C30	1.524076
C24	H25	1.092664
C26	H29	1.092140
C26	H27	1.091409
C26	H28	1.090123
C30	H33	1.092436
C30	H32	1.090662
C30	H31	1.090151
C34	Ag57	2.408547
C34	C36	1.364388
C34	H35	1.086076
C36	Ag57	2.416935
C36	C37	1.510009
C36	C41	1.506501
C37	H38	1.092875
C37	H39	1.090776
C37	H40	1.089247
C41	H44	1.092952
C41	H42	1.089853
C41	H43	1.087633
C45	Ag57	2.372552
C45	C47	1.361839
C45	H46	1.087407
C47	C48	1.508199
C47	C52	1.501352
C48	H51	1.092636
C48	H49	1.090801
C48	H50	1.089448
C52	H53	1.093051
C52	H55	1.090322
C52	H54	1.085377

Total SCF energy

	Value	Units
Total Energy	-1341.37724219	Eh
Nuclear Repulsion	3023.85275127	Eh
Electronic Energy	-4365.22999346	Eh
One Electron Energy	-7878.67320965	Eh
Two Electron Energy	3513.44321619	Eh
Potential Energy	-2586.71202277	Eh
Kinetic Energy	1245.33478058	Eh
Virial Ratio	2.07712180
Dispersion correction	-0.034677012	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-175.95064	178.66246	2.71182
y	4.20933	-4.37248	-0.16315
z	-12.60648	12.48100	-0.12548
μ [Debye]			6.91272

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	-49.295404	0.00	0	0.0000
1	singlet	-49.152699	3.88	31320	319.288	2.10E-03	-1.11E-01	-4.39E-02	-8.76E-02	1.48E-01
2	singlet	-49.140636	4.21	33967	294.402	1.80E-03	8.00E-02	-1.05E-01	6.34E-03	1.32E-01
3	singlet	-49.125453	4.62	37300	268.100	1.56E-03	2.34E-02	-1.09E-01	-3.64E-02	1.17E-01
4	singlet	-49.115007	4.91	39592	252.577	2.72E-01	1.32	-3.64E-01	6.05E-01	1.50
5	singlet	-49.103255	5.23	42172	237.129	1.93E-01	-1.02	-6.74E-01	-1.08E-01	1.23
6	singlet	-49.093591	5.49	44293	225.773	5.64E-02	6.42E-01	6.68E-03	8.41E-02	6.48E-01
7	singlet	-49.090817	5.57	44901	222.712	4.97E-03	1.09E-01	1.36E-01	7.64E-02	1.90E-01
8	singlet	-49.081357	5.82	46978	212.869	8.39E-02	7.32E-01	-5.40E-02	2.21E-01	7.67E-01
9	singlet	-49.080854	5.84	47088	212.370	5.15E-03	-6.80E-02	-1.19E-01	-1.30E-01	1.89E-01
10	singlet	-49.077726	5.92	47775	209.318	3.83E-02	1.02E-01	-4.36E-01	2.51E-01	5.13E-01
11	singlet	-49.073657	6.03	48668	205.477	1.96E-02	2.49E-01	-1.18E-01	2.38E-01	3.64E-01
12	singlet	-49.065360	6.26	50489	198.066	6.39E-02	-4.49E-01	-4.36E-01	1.57E-01	6.45E-01
13	singlet	-49.059513	6.42	51772	193.157	3.86E-03	9.88E-02	-4.25E-02	1.14E-01	1.56E-01
14	singlet	-49.056061	6.51	52529	190.371	1.55E-01	-4.35E-01	7.19E-01	-5.19E-01	9.88E-01
15	singlet	-49.051685	6.63	53490	186.953	1.33E-01	-7.84E-01	-1.46E-01	-4.28E-01	9.05E-01
16	singlet	-49.047842	6.74	54333	184.051	2.51E-02	3.14E-01	2.08E-01	-9.82E-02	3.90E-01
17	singlet	-49.046963	6.76	54526	183.400	7.56E-03	-1.84E-01	1.42E-02	-1.06E-01	2.13E-01
18	singlet	-49.046218	6.78	54690	182.851	9.78E-03	-1.53E-01	-1.74E-01	7.07E-02	2.42E-01
19	singlet	-49.045757	6.79	54791	182.514	2.46E-02	-7.46E-02	-2.43E-01	2.88E-01	3.84E-01
20	singlet	-49.043169	6.86	55359	180.641	1.13E-02	1.03E-01	1.98E-01	-1.32E-01	2.60E-01
21	singlet	-49.042066	6.89	55601	179.855	6.51E-03	-1.38E-01	-7.86E-03	1.38E-01	1.96E-01
22	singlet	-49.041338	6.91	55761	179.339	7.22E-03	-1.61E-01	-1.13E-01	6.29E-02	2.06E-01
23	singlet	-49.040355	6.94	55977	178.648	1.00E-02	-1.61E-01	8.27E-02	-1.62E-01	2.43E-01
24	singlet	-49.037767	7.01	56545	176.853	9.50E-03	-2.31E-01	-3.64E-02	-1.90E-02	2.35E-01
25	singlet	-49.037103	7.03	56690	176.399	8.63E-03	1.86E-01	1.24E-01	5.42E-03	2.23E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.88Osc. strength : 2.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5775	107a	-3.2117	6.53
101a	-13.5775	112a	-1.3113	4.67
102a	-13.1242	107a	-3.2117	1.44
103a	-13.0147	107a	-3.2117	4.41
104a	-12.8600	107a	-3.2117	4.31
104a	-12.8600	112a	-1.3113	3.51
105a	-12.4819	107a	-3.2117	54.42
105a	-12.4819	108a	-2.8223	2.91
105a	-12.4819	110a	-2.0632	4.51
106a	-12.2443	107a	-3.2117	2.76

2 singlet∆E (eV): 4.21Osc. strength : 1.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5775	107a	-3.2117	22.38
101a	-13.5775	110a	-2.0632	1.49
102a	-13.1242	107a	-3.2117	1.66
103a	-13.0147	112a	-1.3113	1.31
104a	-12.8600	107a	-3.2117	26.1
104a	-12.8600	108a	-2.8223	1.21
104a	-12.8600	110a	-2.0632	1.5
105a	-12.4819	107a	-3.2117	4.15
105a	-12.4819	110a	-2.0632	1.2
105a	-12.4819	111a	-1.4473	1.39

3 singlet∆E (eV): 4.62Osc. strength : 1.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.0212	109a	-2.3635	2.22
101a	-13.5775	109a	-2.3635	1.41
102a	-13.1242	108a	-2.8223	1.26
102a	-13.1242	109a	-2.3635	22.37
102a	-13.1242	110a	-2.0632	3.2
103a	-13.0147	109a	-2.3635	13.79
103a	-13.0147	110a	-2.0632	1.94
104a	-12.8600	109a	-2.3635	7.52
104a	-12.8600	110a	-2.0632	1.07
105a	-12.4819	108a	-2.8223	1.8

4 singlet∆E (eV): 4.91Osc. strength : 2.72E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.8600	107a	-3.2117	2.8
105a	-12.4819	107a	-3.2117	5.95
106a	-12.2443	107a	-3.2117	65.44
106a	-12.2443	108a	-2.8223	6.91
106a	-12.2443	109a	-2.3635	9.04
106a	-12.2443	110a	-2.0632	1.08
106a	-12.2443	112a	-1.3113	1.47

5 singlet∆E (eV): 5.23Osc. strength : 1.93E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.8600	107a	-3.2117	1.11
105a	-12.4819	109a	-2.3635	3.13
106a	-12.2443	107a	-3.2117	5.01
106a	-12.2443	108a	-2.8223	2.18
106a	-12.2443	109a	-2.3635	67.44
106a	-12.2443	110a	-2.0632	11.44
106a	-12.2443	111a	-1.4473	1.24
106a	-12.2443	112a	-1.3113	1.05

6 singlet∆E (eV): 5.49Osc. strength : 5.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.0810	108a	-2.8223	1.33
102a	-13.1242	107a	-3.2117	4.1
102a	-13.1242	108a	-2.8223	34.09
102a	-13.1242	109a	-2.3635	1.39
103a	-13.0147	107a	-3.2117	2.93
103a	-13.0147	108a	-2.8223	31.34
103a	-13.0147	109a	-2.3635	1.49
104a	-12.8600	108a	-2.8223	10.28

7 singlet∆E (eV): 5.57Osc. strength : 4.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.0212	107a	-3.2117	1.18
101a	-13.5775	107a	-3.2117	3.49
102a	-13.1242	107a	-3.2117	26.49
102a	-13.1242	108a	-2.8223	1.82
102a	-13.1242	110a	-2.0632	1.94
103a	-13.0147	107a	-3.2117	36.17
103a	-13.0147	108a	-2.8223	1.16
104a	-12.8600	107a	-3.2117	4.43
105a	-12.4819	107a	-3.2117	9.79

8 singlet∆E (eV): 5.82Osc. strength : 8.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1242	107a	-3.2117	43.76
102a	-13.1242	108a	-2.8223	2.03
102a	-13.1242	109a	-2.3635	3.69
102a	-13.1242	110a	-2.0632	2.47
103a	-13.0147	107a	-3.2117	23.2
103a	-13.0147	109a	-2.3635	3.19
103a	-13.0147	110a	-2.0632	3.08
103a	-13.0147	112a	-1.3113	1.02
104a	-12.8600	107a	-3.2117	5.01
104a	-12.8600	108a	-2.8223	2.33

9 singlet∆E (eV): 5.84Osc. strength : 5.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.8548	107a	-3.2117	1.28
101a	-13.5775	107a	-3.2117	2.77
101a	-13.5775	108a	-2.8223	4.73
103a	-13.0147	107a	-3.2117	1.7
103a	-13.0147	108a	-2.8223	15
104a	-12.8600	107a	-3.2117	19.64
104a	-12.8600	108a	-2.8223	33.94
105a	-12.4819	107a	-3.2117	1.03
105a	-12.4819	108a	-2.8223	1.74
105a	-12.4819	109a	-2.3635	1.42

10 singlet∆E (eV): 5.92Osc. strength : 3.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.9218	107a	-3.2117	1.47
97a	-14.8548	107a	-3.2117	5.35
101a	-13.5775	108a	-2.8223	2.4
102a	-13.1242	109a	-2.3635	1.76
103a	-13.0147	107a	-3.2117	1.38
103a	-13.0147	108a	-2.8223	9.68
104a	-12.8600	107a	-3.2117	8.78
104a	-12.8600	108a	-2.8223	14.11
104a	-12.8600	109a	-2.3635	5.9
105a	-12.4819	107a	-3.2117	3.62

11 singlet∆E (eV): 6.03Osc. strength : 1.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1242	109a	-2.3635	11.62
102a	-13.1242	110a	-2.0632	1.25
103a	-13.0147	107a	-3.2117	1.58
103a	-13.0147	109a	-2.3635	10.22
104a	-12.8600	107a	-3.2117	4.07
104a	-12.8600	108a	-2.8223	1.31
104a	-12.8600	109a	-2.3635	3.84
104a	-12.8600	110a	-2.0632	1.91
105a	-12.4819	107a	-3.2117	2.12
105a	-12.4819	108a	-2.8223	3.78

Warning: Σc²_i < 50 %

12 singlet∆E (eV): 6.26Osc. strength : 6.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5775	107a	-3.2117	17.92
101a	-13.5775	108a	-2.8223	3.08
101a	-13.5775	109a	-2.3635	1.11
101a	-13.5775	112a	-1.3113	1.58
103a	-13.0147	107a	-3.2117	8.72
103a	-13.0147	109a	-2.3635	1.24
103a	-13.0147	110a	-2.0632	2.69
103a	-13.0147	111a	-1.4473	1.51
104a	-12.8600	107a	-3.2117	9.07
104a	-12.8600	109a	-2.3635	2.71

Warning: Σc²_i < 50 %

13 singlet∆E (eV): 6.42Osc. strength : 3.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5775	107a	-3.2117	5.72
101a	-13.5775	108a	-2.8223	19.98
103a	-13.0147	108a	-2.8223	1.31
104a	-12.8600	108a	-2.8223	7
104a	-12.8600	110a	-2.0632	1.34
105a	-12.4819	107a	-3.2117	3.37
105a	-12.4819	108a	-2.8223	43.18
105a	-12.4819	109a	-2.3635	1.46
105a	-12.4819	110a	-2.0632	2.57
106a	-12.2443	112a	-1.3113	3.41

14 singlet∆E (eV): 6.51Osc. strength : 1.55E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.8548	107a	-3.2117	2.65
101a	-13.5775	107a	-3.2117	2.93
101a	-13.5775	109a	-2.3635	1.47
102a	-13.1242	110a	-2.0632	3.79
102a	-13.1242	111a	-1.4473	1.44
103a	-13.0147	111a	-1.4473	2.04
104a	-12.8600	110a	-2.0632	17.77
105a	-12.4819	108a	-2.8223	1.61
105a	-12.4819	111a	-1.4473	2.14
105a	-12.4819	112a	-1.3113	12.63

Warning: Σc²_i < 50 %

15 singlet∆E (eV): 6.63Osc. strength : 1.33E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5775	107a	-3.2117	3.43
101a	-13.5775	109a	-2.3635	1.1
101a	-13.5775	110a	-2.0632	1
102a	-13.1242	107a	-3.2117	4.82
102a	-13.1242	108a	-2.8223	1.48
102a	-13.1242	110a	-2.0632	20.36
102a	-13.1242	112a	-1.3113	3.19
103a	-13.0147	108a	-2.8223	1.44
103a	-13.0147	110a	-2.0632	18.51
104a	-12.8600	107a	-3.2117	1.17

16 singlet∆E (eV): 6.74Osc. strength : 2.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8249	108a	-2.8223	1.34
88a	-15.7978	108a	-2.8223	2.74
95a	-15.0772	108a	-2.8223	2.5
96a	-14.9218	107a	-3.2117	1.25
97a	-14.8548	107a	-3.2117	2.48
97a	-14.8548	108a	-2.8223	1.14
100a	-13.6380	107a	-3.2117	11.22
100a	-13.6380	108a	-2.8223	2.07
100a	-13.6380	109a	-2.3635	5.88
100a	-13.6380	112a	-1.3113	1.65

Warning: Σc²_i < 50 %

17 singlet∆E (eV): 6.76Osc. strength : 7.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8249	108a	-2.8223	2.43
88a	-15.7978	108a	-2.8223	1.4
92a	-15.5198	108a	-2.8223	2.39
95a	-15.0772	108a	-2.8223	2.84
96a	-14.9218	107a	-3.2117	1.11
97a	-14.8548	107a	-3.2117	1.08
100a	-13.6380	107a	-3.2117	27.92
100a	-13.6380	108a	-2.8223	4.55
100a	-13.6380	109a	-2.3635	17.84
100a	-13.6380	112a	-1.3113	4.02

18 singlet∆E (eV): 6.78Osc. strength : 9.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-16.3077	107a	-3.2117	1.12
95a	-15.0772	107a	-3.2117	1.12
96a	-14.9218	107a	-3.2117	2.1
98a	-14.0212	107a	-3.2117	6.13
98a	-14.0212	109a	-2.3635	2.35
99a	-13.8405	107a	-3.2117	1.84
101a	-13.5775	109a	-2.3635	6.24
102a	-13.1242	107a	-3.2117	2.41
102a	-13.1242	109a	-2.3635	2.11
102a	-13.1242	110a	-2.0632	2.05

Warning: Σc²_i < 50 %

19 singlet∆E (eV): 6.79Osc. strength : 2.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8249	108a	-2.8223	2.35
90a	-15.6883	108a	-2.8223	7.18
91a	-15.5873	108a	-2.8223	1.3
92a	-15.5198	108a	-2.8223	9.33
95a	-15.0772	108a	-2.8223	3.82
96a	-14.9218	107a	-3.2117	3.21
97a	-14.8548	107a	-3.2117	8.78
100a	-13.6380	107a	-3.2117	3.42
100a	-13.6380	108a	-2.8223	1.26
100a	-13.6380	109a	-2.3635	3.23

Warning: Σc²_i < 50 %

20 singlet∆E (eV): 6.86Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-15.5873	108a	-2.8223	3.95
92a	-15.5198	108a	-2.8223	3.61
95a	-15.0772	108a	-2.8223	1.02
96a	-14.9218	107a	-3.2117	5.39
97a	-14.8548	107a	-3.2117	17.42
98a	-14.0212	109a	-2.3635	1.8
101a	-13.5775	109a	-2.3635	7.76
101a	-13.5775	112a	-1.3113	2.47
103a	-13.0147	109a	-2.3635	4.41
103a	-13.0147	112a	-1.3113	2.27

21 singlet∆E (eV): 6.89Osc. strength : 6.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-15.8539	108a	-2.8223	2.76
88a	-15.7978	108a	-2.8223	1.8
91a	-15.5873	108a	-2.8223	3.19
92a	-15.5198	108a	-2.8223	3.4
94a	-15.1756	108a	-2.8223	2.22
95a	-15.0772	107a	-3.2117	1.95
95a	-15.0772	108a	-2.8223	3.1
97a	-14.8548	107a	-3.2117	4.03
98a	-14.0212	107a	-3.2117	1.91
98a	-14.0212	109a	-2.3635	1.86

Warning: Σc²_i < 50 %

22 singlet∆E (eV): 6.91Osc. strength : 7.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-15.8539	108a	-2.8223	2.15
88a	-15.7978	108a	-2.8223	10.62
91a	-15.5873	108a	-2.8223	2.07
94a	-15.1756	108a	-2.8223	2.64
95a	-15.0772	108a	-2.8223	6.72
96a	-14.9218	107a	-3.2117	1.69
97a	-14.8548	107a	-3.2117	6.35
97a	-14.8548	108a	-2.8223	1.19
101a	-13.5775	107a	-3.2117	2.23
101a	-13.5775	108a	-2.8223	1.86

Warning: Σc²_i < 50 %

23 singlet∆E (eV): 6.94Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-15.8539	108a	-2.8223	3.05
87a	-15.8249	108a	-2.8223	2.32
89a	-15.7479	108a	-2.8223	1.03
90a	-15.6883	107a	-3.2117	1.76
90a	-15.6883	108a	-2.8223	21.49
90a	-15.6883	109a	-2.3635	1.26
91a	-15.5873	107a	-3.2117	1.83
91a	-15.5873	108a	-2.8223	24.21
91a	-15.5873	109a	-2.3635	1.19
94a	-15.1756	108a	-2.8223	4.99

24 singlet∆E (eV): 7.01Osc. strength : 9.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-15.8539	108a	-2.8223	2.06
87a	-15.8249	108a	-2.8223	6.21
88a	-15.7978	108a	-2.8223	14.89
89a	-15.7479	108a	-2.8223	4.75
91a	-15.5873	108a	-2.8223	1.67
92a	-15.5198	108a	-2.8223	3.07
94a	-15.1756	108a	-2.8223	3.59
97a	-14.8548	107a	-3.2117	2.68
101a	-13.5775	110a	-2.0632	5.37
104a	-12.8600	110a	-2.0632	2.52

Warning: Σc²_i < 50 %

25 singlet∆E (eV): 7.03Osc. strength : 8.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8249	108a	-2.8223	3.16
88a	-15.7978	107a	-3.2117	1.01
88a	-15.7978	108a	-2.8223	12.72
89a	-15.7479	108a	-2.8223	3.46
91a	-15.5873	108a	-2.8223	4.41
92a	-15.5198	108a	-2.8223	5.87
101a	-13.5775	108a	-2.8223	1.42
101a	-13.5775	110a	-2.0632	5.76
101a	-13.5775	111a	-1.4473	1.05
103a	-13.0147	110a	-2.0632	5.85

Warning: Σc²_i < 50 %

Final results


Total Energy	-1341.37724219	Eh
Final Single Point Energy	-1341.2692148
Nuclear Repulsion	3023.85275127	Eh
Dispersion correction	-0.034677012	Eh

Report data

This HTML file

Title:	/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_62
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255164
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O5Ag
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results