/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto

JOB |

Atomic coordinates [Å]

57
/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_53
C	-1.963920	-0.850018	0.013968
C	-2.605701	0.453271	-0.170438
C	-1.879991	1.679642	0.110551
C	-0.526448	1.654540	0.810840
C	-0.128596	0.254840	1.191899
C	-0.410126	-0.802889	0.130822
C	0.535865	2.393797	-0.039205
H	0.425632	2.116862	-1.083749
H	0.307501	3.460074	0.025942
H	-0.660107	2.199463	1.747943
C	-3.929575	0.568310	-0.640006
C	-4.877894	-0.542286	-0.921350
H	-5.375241	-0.290160	-1.859921
H	-4.354708	-1.486488	-1.028377
O	-4.441710	1.735105	-0.858554
O	-2.340322	2.796427	-0.133440
O	0.306293	-0.026396	2.278370
O	-2.498833	-1.933532	0.019869
O	0.102452	-0.295562	-1.103729
H	-0.317819	-0.753125	-1.835267
C	0.197800	-2.158334	0.465771
H	-0.281473	-2.531798	1.370086
H	-0.070666	-2.853547	-0.328835
C	-5.956306	-0.666169	0.182831
H	-6.473566	0.295524	0.238600
C	-6.963685	-1.733538	-0.228878
H	-7.423068	-1.503673	-1.191149
H	-7.760245	-1.813811	0.511055
H	-6.483328	-2.711421	-0.307565
C	-5.354494	-0.976289	1.549733
H	-6.141860	-1.048714	2.300024
H	-4.660802	-0.200710	1.881477
H	-4.814828	-1.924375	1.532147
C	1.950980	2.187679	0.434346
H	2.091018	2.172418	1.513693
C	3.075671	2.279073	-0.332363
C	4.432139	2.420684	0.312101
H	5.184204	1.797535	-0.173493
H	4.765770	3.454688	0.194900
H	4.413227	2.194672	1.377284
C	3.042917	2.535188	-1.815496
H	3.154122	3.608785	-1.988212
H	2.116020	2.220799	-2.290287
H	3.878833	2.049122	-2.318421
C	1.691940	-2.141402	0.707681
H	1.983170	-1.995607	1.744023
C	2.670955	-2.521893	-0.159159
C	4.072479	-2.783581	0.334740
H	4.245320	-3.862527	0.333010
H	4.230389	-2.422960	1.350239
H	4.827952	-2.350349	-0.322255
C	2.408813	-2.957005	-1.574060
H	3.165774	-2.564881	-2.254088
H	1.429238	-2.662775	-1.939420
H	2.478527	-4.046352	-1.626182
H	-3.751397	2.430985	-0.639236
Ag	2.579200	-0.063266	-0.023263

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	1.558894
C1	C2	1.464394
C1	O18	1.208375
C2	C3	1.452445
C2	C11	1.409387
C3	C4	1.524176
C3	O16	1.232333
C4	C7	1.548414
C4	C5	1.504212
C4	H10	1.092231
C5	C6	1.524446
C5	O17	1.203595
C6	C21	1.522825
C6	O19	1.429767
C7	C34	1.506415
C7	H9	1.092401
C7	H8	1.086240
C11	C12	1.487241
C11	O15	1.292848
C12	C24	1.548398
C12	H13	1.091713
C12	H14	1.084756
O15	H56	1.004431
O19	H20	0.959760
C21	C45	1.513691
C21	H22	1.089479
C21	H23	1.089401
C24	C30	1.525376
C24	C26	1.524334
C24	H25	1.093399
C26	H29	1.092332
C26	H27	1.090796
C26	H28	1.090162
C30	H32	1.092147
C30	H33	1.091062
C30	H31	1.090012
C34	Ag57	2.381348
C34	C36	1.364231
C34	H35	1.088501
C36	Ag57	2.414245
C36	C37	1.508441
C36	C41	1.505441
C37	H39	1.092799
C37	H38	1.090742
C37	H40	1.089061
C41	H42	1.093073
C41	H44	1.089931
C41	H43	1.087844
C45	Ag57	2.374902
C45	C47	1.361857
C45	H46	1.086313
C47	C48	1.508869
C47	C52	1.503325
C48	H49	1.092704
C48	H51	1.090904
C48	H50	1.089138
C52	H55	1.092819
C52	H53	1.090500
C52	H54	1.086106

Total SCF energy

	Value	Units
Total Energy	-1341.37967221	Eh
Nuclear Repulsion	3018.50626812	Eh
Electronic Energy	-4359.88594033	Eh
One Electron Energy	-7867.86205600	Eh
Two Electron Energy	3507.97611567	Eh
Potential Energy	-2586.70421903	Eh
Kinetic Energy	1245.32454682	Eh
Virial Ratio	2.07713260
Dispersion correction	-0.034880283	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-179.42505	182.31650	2.89145
y	-4.26010	4.09739	-0.16271
z	-3.21622	2.01637	-1.19985
μ [Debye]			7.96788

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	-49.295493	0.00	0	0.0000
1	singlet	-49.152158	3.90	31458	317.883	9.10E-04	6.11E-02	3.44E-02	6.78E-02	9.76E-02
2	singlet	-49.139975	4.23	34132	292.982	5.82E-04	4.59E-02	-4.71E-02	-3.57E-02	7.49E-02
3	singlet	-49.130467	4.49	36219	276.101	1.16E-03	4.54E-02	-1.39E-02	-9.14E-02	1.03E-01
4	singlet	-49.115345	4.90	39538	252.925	3.32E-01	-1.63	1.25E-01	-2.71E-01	1.66
5	singlet	-49.097866	5.38	43374	230.555	1.44E-01	-5.41E-01	-8.97E-01	2.71E-02	1.04
6	singlet	-49.095450	5.44	43904	227.770	6.76E-02	5.66E-01	-2.91E-01	-3.17E-01	7.11E-01
7	singlet	-49.089428	5.61	45226	221.115	1.33E-02	2.92E-01	1.33E-02	1.07E-01	3.11E-01
8	singlet	-49.084055	5.75	46405	215.496	1.39E-03	-4.59E-02	8.12E-02	3.42E-02	9.93E-02
9	singlet	-49.079882	5.87	47321	211.325	2.85E-03	-7.64E-02	3.17E-02	1.14E-01	1.40E-01
10	singlet	-49.075949	5.97	48184	207.539	1.63E-02	-1.11E-01	-2.12E-01	2.32E-01	3.33E-01
11	singlet	-49.074783	6.01	48440	206.442	1.42E-01	-9.07E-01	1.26E-01	3.60E-01	9.84E-01
12	singlet	-49.068902	6.17	49731	201.084	4.02E-02	-3.68E-01	-3.53E-01	7.64E-02	5.16E-01
13	singlet	-49.061674	6.36	51317	194.868	8.11E-02	2.40E-01	6.76E-01	7.15E-02	7.21E-01
14	singlet	-49.057702	6.47	52189	191.613	1.30E-01	-5.24E-01	6.72E-01	3.05E-01	9.05E-01
15	singlet	-49.056048	6.52	52552	190.290	4.44E-02	1.86E-01	-4.63E-01	1.68E-01	5.27E-01
16	singlet	-49.051713	6.63	53503	186.906	1.83E-02	1.19E-01	3.08E-01	-5.31E-02	3.35E-01
17	singlet	-49.049262	6.70	54041	185.045	1.28E-02	-1.40E-01	9.67E-02	-2.21E-01	2.79E-01
18	singlet	-49.047973	6.74	54324	184.081	2.54E-02	-3.43E-01	-1.10E-01	1.55E-01	3.92E-01
19	singlet	-49.046353	6.78	54680	182.885	2.29E-02	-3.33E-01	-1.54E-01	5.82E-02	3.71E-01
20	singlet	-49.045139	6.81	54946	181.998	7.54E-03	-1.79E-01	-1.13E-01	-1.61E-03	2.12E-01
21	singlet	-49.043390	6.86	55330	180.735	3.67E-03	-1.28E-01	-4.32E-02	-5.96E-02	1.47E-01
22	singlet	-49.042720	6.88	55477	180.257	6.95E-03	1.24E-01	6.15E-02	-1.48E-01	2.03E-01
23	singlet	-49.042220	6.89	55587	179.900	1.93E-03	-1.98E-02	-9.41E-02	-4.66E-02	1.06E-01
24	singlet	-49.039737	6.96	56132	178.153	4.39E-02	-4.39E-01	-2.53E-01	-1.13E-02	5.07E-01
25	singlet	-49.039049	6.98	56283	177.676	4.18E-02	-3.22E-01	-3.40E-01	1.57E-01	4.94E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.90Osc. strength : 9.10E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.7215	111a	-1.4322	1.43
101a	-13.5935	107a	-3.0821	3.76
101a	-13.5935	111a	-1.4322	2.83
103a	-12.9062	107a	-3.0821	5.78
104a	-12.8216	107a	-3.0821	1.51
104a	-12.8216	111a	-1.4322	5.53
105a	-12.4118	107a	-3.0821	42.86
105a	-12.4118	108a	-3.0194	3.33
105a	-12.4118	110a	-2.1376	3.78
106a	-12.2474	107a	-3.0821	14.23

2 singlet∆E (eV): 4.23Osc. strength : 5.82E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.7215	107a	-3.0821	5.94
101a	-13.5935	107a	-3.0821	9.47
101a	-13.5935	108a	-3.0194	1.22
102a	-13.1706	107a	-3.0821	1.02
103a	-12.9062	111a	-1.4322	2.14
104a	-12.8216	107a	-3.0821	30.52
104a	-12.8216	108a	-3.0194	2.6
104a	-12.8216	110a	-2.1376	2.09
105a	-12.4118	107a	-3.0821	2.4
105a	-12.4118	110a	-2.1376	1.06

3 singlet∆E (eV): 4.49Osc. strength : 1.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.9316	109a	-2.4298	1.93
101a	-13.5935	107a	-3.0821	1.29
101a	-13.5935	109a	-2.4298	2.12
102a	-13.1706	107a	-3.0821	1.15
102a	-13.1706	109a	-2.4298	4.18
102a	-13.1706	110a	-2.1376	1.39
103a	-12.9062	107a	-3.0821	6.19
103a	-12.9062	109a	-2.4298	15.12
103a	-12.9062	110a	-2.1376	5.39
104a	-12.8216	107a	-3.0821	2.41

Warning: Σc²_i < 50 %

4 singlet∆E (eV): 4.90Osc. strength : 3.32E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
105a	-12.4118	107a	-3.0821	18.45
105a	-12.4118	109a	-2.4298	2.12
106a	-12.2474	107a	-3.0821	57.4
106a	-12.2474	109a	-2.4298	15.08

5 singlet∆E (eV): 5.38Osc. strength : 1.44E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1706	108a	-3.0194	3.5
103a	-12.9062	108a	-3.0194	1.93
104a	-12.8216	107a	-3.0821	1.14
105a	-12.4118	107a	-3.0821	3.17
105a	-12.4118	108a	-3.0194	4.12
105a	-12.4118	109a	-2.4298	6.47
105a	-12.4118	110a	-2.1376	3.75
106a	-12.2474	107a	-3.0821	5.11
106a	-12.2474	108a	-3.0194	5.74
106a	-12.2474	109a	-2.4298	32.34

6 singlet∆E (eV): 5.44Osc. strength : 6.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.7674	108a	-3.0194	1.57
102a	-13.1706	107a	-3.0821	8.34
102a	-13.1706	108a	-3.0194	52.22
102a	-13.1706	109a	-2.4298	6.79
102a	-13.1706	110a	-2.1376	1.04
103a	-12.9062	108a	-3.0194	5.37
104a	-12.8216	108a	-3.0194	6.26
104a	-12.8216	109a	-2.4298	1.1
106a	-12.2474	108a	-3.0194	1.46
106a	-12.2474	109a	-2.4298	1.98

7 singlet∆E (eV): 5.61Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5935	107a	-3.0821	3.12
102a	-13.1706	107a	-3.0821	3.13
103a	-12.9062	107a	-3.0821	41.63
103a	-12.9062	108a	-3.0194	2.49
104a	-12.8216	107a	-3.0821	14.63
104a	-12.8216	111a	-1.4322	1.99
105a	-12.4118	107a	-3.0821	1.9
105a	-12.4118	108a	-3.0194	2.51
105a	-12.4118	109a	-2.4298	5.63
105a	-12.4118	110a	-2.1376	4.05

8 singlet∆E (eV): 5.75Osc. strength : 1.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.7215	108a	-3.0194	1.41
101a	-13.5935	108a	-3.0194	5.54
101a	-13.5935	109a	-2.4298	1.3
103a	-12.9062	107a	-3.0821	4.26
103a	-12.9062	108a	-3.0194	35.84
103a	-12.9062	109a	-2.4298	1.45
104a	-12.8216	107a	-3.0821	5.85
104a	-12.8216	108a	-3.0194	32.59
104a	-12.8216	109a	-2.4298	1.31

9 singlet∆E (eV): 5.87Osc. strength : 2.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1706	109a	-2.4298	1.02
102a	-13.1706	110a	-2.1376	2.11
103a	-12.9062	107a	-3.0821	2.3
103a	-12.9062	108a	-3.0194	4.47
103a	-12.9062	109a	-2.4298	11.52
103a	-12.9062	110a	-2.1376	3.61
104a	-12.8216	109a	-2.4298	10.52
104a	-12.8216	110a	-2.1376	6.07
104a	-12.8216	111a	-1.4322	1.29
105a	-12.4118	107a	-3.0821	11.45

10 singlet∆E (eV): 5.97Osc. strength : 1.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7746	107a	-3.0821	5.34
101a	-13.5935	107a	-3.0821	1.06
101a	-13.5935	108a	-3.0194	1.46
102a	-13.1706	107a	-3.0821	6.18
102a	-13.1706	108a	-3.0194	2.09
102a	-13.1706	109a	-2.4298	2.92
103a	-12.9062	107a	-3.0821	5.05
103a	-12.9062	108a	-3.0194	1.72
103a	-12.9062	109a	-2.4298	1.07
104a	-12.8216	107a	-3.0821	10.21

Warning: Σc²_i < 50 %

11 singlet∆E (eV): 6.01Osc. strength : 1.42E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1706	107a	-3.0821	28.85
102a	-13.1706	108a	-3.0194	13.45
102a	-13.1706	109a	-2.4298	14.13
102a	-13.1706	110a	-2.1376	7.29
103a	-12.9062	110a	-2.1376	2.26
103a	-12.9062	111a	-1.4322	1.77
104a	-12.8216	107a	-3.0821	5.17
104a	-12.8216	108a	-3.0194	4.69
104a	-12.8216	109a	-2.4298	2.6
104a	-12.8216	110a	-2.1376	1.98

12 singlet∆E (eV): 6.17Osc. strength : 4.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.7215	108a	-3.0194	1.53
101a	-13.5935	107a	-3.0821	6.23
101a	-13.5935	108a	-3.0194	10.18
102a	-13.1706	108a	-3.0194	1.95
103a	-12.9062	108a	-3.0194	2.07
103a	-12.9062	109a	-2.4298	2.11
103a	-12.9062	110a	-2.1376	3.21
104a	-12.8216	108a	-3.0194	3.16
104a	-12.8216	109a	-2.4298	6.81
104a	-12.8216	110a	-2.1376	1.09

Warning: Σc²_i < 50 %

13 singlet∆E (eV): 6.36Osc. strength : 8.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.7215	107a	-3.0821	3.83
100a	-13.7215	108a	-3.0194	1.01
101a	-13.5935	107a	-3.0821	6.23
101a	-13.5935	108a	-3.0194	4.51
101a	-13.5935	109a	-2.4298	2.54
102a	-13.1706	107a	-3.0821	1.01
102a	-13.1706	112a	-1.2693	3.11
103a	-12.9062	107a	-3.0821	3.55
103a	-12.9062	108a	-3.0194	1.33
103a	-12.9062	109a	-2.4298	6.83

Warning: Σc²_i < 50 %

14 singlet∆E (eV): 6.47Osc. strength : 1.30E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7746	107a	-3.0821	1.55
102a	-13.1706	107a	-3.0821	11.28
102a	-13.1706	109a	-2.4298	1.9
102a	-13.1706	110a	-2.1376	21.78
102a	-13.1706	111a	-1.4322	4.15
103a	-12.9062	110a	-2.1376	1.16
104a	-12.8216	107a	-3.0821	3.35
104a	-12.8216	109a	-2.4298	1.42
104a	-12.8216	110a	-2.1376	19.77
105a	-12.4118	109a	-2.4298	1.09

15 singlet∆E (eV): 6.52Osc. strength : 4.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-15.8151	108a	-3.0194	1.1
97a	-14.7746	107a	-3.0821	2.49
102a	-13.1706	107a	-3.0821	13
102a	-13.1706	109a	-2.4298	2.08
102a	-13.1706	110a	-2.1376	15.84
102a	-13.1706	111a	-1.4322	2.59
102a	-13.1706	112a	-1.2693	1.48
103a	-12.9062	107a	-3.0821	2.01
103a	-12.9062	109a	-2.4298	4.66
103a	-12.9062	110a	-2.1376	6.01

16 singlet∆E (eV): 6.63Osc. strength : 1.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-15.8151	108a	-3.0194	1.29
95a	-15.2068	108a	-3.0194	1.26
97a	-14.7746	108a	-3.0194	2.28
100a	-13.7215	108a	-3.0194	3.53
100a	-13.7215	109a	-2.4298	1.63
101a	-13.5935	108a	-3.0194	4.28
101a	-13.5935	109a	-2.4298	5.23
101a	-13.5935	110a	-2.1376	2.34
103a	-12.9062	107a	-3.0821	3.37
103a	-12.9062	108a	-3.0194	1.73

Warning: Σc²_i < 50 %

17 singlet∆E (eV): 6.70Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-15.2068	107a	-3.0821	1.6
97a	-14.7746	107a	-3.0821	1.15
97a	-14.7746	108a	-3.0194	1.6
98a	-13.9316	107a	-3.0821	2.89
100a	-13.7215	111a	-1.4322	2.39
101a	-13.5935	107a	-3.0821	8.86
101a	-13.5935	109a	-2.4298	6.32
102a	-13.1706	109a	-2.4298	1.64
102a	-13.1706	110a	-2.1376	1.06
103a	-12.9062	107a	-3.0821	5.18

Warning: Σc²_i < 50 %

18 singlet∆E (eV): 6.74Osc. strength : 2.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8728	108a	-3.0194	1.31
88a	-15.8151	108a	-3.0194	3.64
92a	-15.4159	108a	-3.0194	3.17
94a	-15.2421	108a	-3.0194	2.07
95a	-15.2068	108a	-3.0194	3.37
97a	-14.7746	108a	-3.0194	4.76
100a	-13.7215	107a	-3.0821	4.27
100a	-13.7215	108a	-3.0194	1.01
101a	-13.5935	107a	-3.0821	1.5
101a	-13.5935	109a	-2.4298	5.23

Warning: Σc²_i < 50 %

19 singlet∆E (eV): 6.78Osc. strength : 2.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.2421	107a	-3.0821	1.1
98a	-13.9316	107a	-3.0821	1.87
100a	-13.7215	107a	-3.0821	33.76
100a	-13.7215	109a	-2.4298	13.39
100a	-13.7215	110a	-2.1376	1.23
100a	-13.7215	111a	-1.4322	1.83
101a	-13.5935	107a	-3.0821	8.63
101a	-13.5935	109a	-2.4298	1.26
102a	-13.1706	111a	-1.4322	1.31
103a	-12.9062	109a	-2.4298	1.66

20 singlet∆E (eV): 6.81Osc. strength : 7.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7746	107a	-3.0821	7.92
98a	-13.9316	107a	-3.0821	18.47
98a	-13.9316	109a	-2.4298	5.24
99a	-13.8501	107a	-3.0821	3.46
99a	-13.8501	109a	-2.4298	1.36
100a	-13.7215	107a	-3.0821	5.07
100a	-13.7215	109a	-2.4298	1.52
101a	-13.5935	108a	-3.0194	1.15
101a	-13.5935	109a	-2.4298	1.19
101a	-13.5935	110a	-2.1376	2.38

Warning: Σc²_i < 50 %

21 singlet∆E (eV): 6.86Osc. strength : 3.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8728	108a	-3.0194	6.52
87a	-15.8728	109a	-2.4298	1.08
88a	-15.8151	108a	-3.0194	7.98
88a	-15.8151	109a	-2.4298	1.01
90a	-15.6790	108a	-3.0194	6.01
91a	-15.6250	108a	-3.0194	5.13
94a	-15.2421	108a	-3.0194	4.34
95a	-15.2068	108a	-3.0194	6.03
97a	-14.7746	108a	-3.0194	3.56
105a	-12.4118	108a	-3.0194	2.5

Warning: Σc²_i < 50 %

22 singlet∆E (eV): 6.88Osc. strength : 6.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8728	108a	-3.0194	3.33
89a	-15.7674	108a	-3.0194	1.15
90a	-15.6790	107a	-3.0821	2.19
90a	-15.6790	108a	-3.0194	22.2
90a	-15.6790	109a	-2.4298	2.59
91a	-15.6250	107a	-3.0821	1.81
91a	-15.6250	108a	-3.0194	17.95
91a	-15.6250	109a	-2.4298	2.2
93a	-15.3704	108a	-3.0194	4.53
95a	-15.2068	108a	-3.0194	2.64

23 singlet∆E (eV): 6.89Osc. strength : 1.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8728	108a	-3.0194	2.07
88a	-15.8151	108a	-3.0194	1.51
90a	-15.6790	108a	-3.0194	4.33
91a	-15.6250	108a	-3.0194	4.61
98a	-13.9316	107a	-3.0821	2.93
100a	-13.7215	109a	-2.4298	1.23
101a	-13.5935	109a	-2.4298	3.08
101a	-13.5935	110a	-2.1376	6.67
103a	-12.9062	110a	-2.1376	2.37
104a	-12.8216	110a	-2.1376	2.61

Warning: Σc²_i < 50 %

24 singlet∆E (eV): 6.96Osc. strength : 4.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-15.9068	108a	-3.0194	1.7
87a	-15.8728	107a	-3.0821	1.49
87a	-15.8728	108a	-3.0194	13.78
87a	-15.8728	109a	-2.4298	2.06
90a	-15.6790	108a	-3.0194	1.9
93a	-15.3704	108a	-3.0194	1.85
97a	-14.7746	107a	-3.0821	1.06
100a	-13.7215	108a	-3.0194	2.8
101a	-13.5935	107a	-3.0821	2.52
101a	-13.5935	108a	-3.0194	2.7

Warning: Σc²_i < 50 %

25 singlet∆E (eV): 6.98Osc. strength : 4.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8728	108a	-3.0194	2.1
88a	-15.8151	108a	-3.0194	1.12
96a	-14.8991	107a	-3.0821	1.71
97a	-14.7746	107a	-3.0821	1.9
98a	-13.9316	107a	-3.0821	1.12
98a	-13.9316	109a	-2.4298	1.15
99a	-13.8501	107a	-3.0821	26.21
99a	-13.8501	109a	-2.4298	10.31
99a	-13.8501	111a	-1.4322	2.74
100a	-13.7215	107a	-3.0821	3.13

Final results


Total Energy	-1341.37967221	Eh
Final Single Point Energy	-1341.27121691
Nuclear Repulsion	3018.50626812	Eh
Dispersion correction	-0.034880283	Eh

Report data

This HTML file

Title:	/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_53
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255175
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