/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto

JOB |

Atomic coordinates [Å]

57
/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_50
C	-0.530124	0.578760	-0.163521
C	0.445450	1.418485	0.437918
C	1.797270	0.879165	0.734737
C	2.302305	-0.347783	-0.041863
C	1.293081	-0.829140	-1.031864
C	-0.156005	-0.863549	-0.544680
C	3.697509	-0.114169	-0.645816
H	3.593704	0.515482	-1.531218
H	4.272233	0.451136	0.084677
H	2.393964	-1.135193	0.717028
C	0.087248	2.744190	0.774141
C	0.994908	3.807166	1.277324
H	0.378711	4.486147	1.866915
H	1.764087	3.374771	1.907115
O	-1.126533	3.154843	0.585034
O	2.523872	1.351451	1.572821
O	1.509876	-1.134729	-2.175297
O	-1.712759	0.934606	-0.373559
O	-0.960623	-1.313327	-1.597156
H	-0.381616	-1.390609	-2.374732
C	-0.346846	-1.800252	0.678370
H	0.229294	-2.706285	0.482841
H	0.082060	-1.337009	1.566851
C	1.660347	4.624035	0.130366
H	2.211555	5.403950	0.660957
C	2.669035	3.812539	-0.675661
H	2.181604	3.018365	-1.248636
H	3.427933	3.359511	-0.038486
H	3.174137	4.456569	-1.395411
C	0.641308	5.304195	-0.777258
H	0.099482	4.581132	-1.391208
H	1.146654	5.990216	-1.456931
H	-0.093194	5.875040	-0.208504
C	4.388593	-1.399407	-1.010221
H	4.237545	-1.749497	-2.025095
C	5.144849	-2.130520	-0.192834
C	5.789186	-3.400626	-0.667234
H	5.554424	-3.610290	-1.709473
H	6.875313	-3.340928	-0.565615
H	5.464000	-4.250373	-0.061908
C	5.431621	-1.774115	1.238050
H	5.127959	-2.589802	1.898945
H	4.934153	-0.865527	1.572744
H	6.505813	-1.642214	1.386298
C	-1.778858	-2.223789	0.932367
H	-2.072033	-3.154426	0.453413
C	-2.625329	-1.710688	1.856295
C	-3.909133	-2.415685	2.203881
H	-3.824155	-2.825445	3.212985
H	-4.129423	-3.239582	1.526431
H	-4.757053	-1.729563	2.221948
C	-2.300013	-0.528172	2.722027
H	-3.113474	0.198340	2.706823
H	-1.381766	-0.017514	2.441898
H	-2.201554	-0.861139	3.757711
H	-1.658917	2.419632	0.182796
Ag	-3.158722	-0.919964	-0.647480

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	1.538019
C1	C2	1.420779
C1	O18	1.252744
C2	C3	1.485390
C2	C11	1.413806
C3	C4	1.537390
C3	O16	1.205566
C4	C7	1.538158
C4	C5	1.493432
C4	H10	1.097420
C5	C6	1.529177
C5	O17	1.203255
C6	C21	1.552316
C6	O19	1.399077
C7	C34	1.504069
C7	H8	1.091409
C7	H9	1.087887
C11	C12	1.485583
C11	O15	1.295246
C12	C24	1.557433
C12	H13	1.090106
C12	H14	1.084084
O15	H56	0.992856
O19	H20	0.972546
C21	C45	1.514779
C21	H22	1.091359
C21	H23	1.089933
C24	C26	1.525010
C24	C30	1.524742
C24	H25	1.092531
C26	H27	1.093893
C26	H29	1.089928
C26	H28	1.089565
C30	H31	1.092397
C30	H33	1.090339
C30	H32	1.089933
C34	C36	1.332130
C34	H35	1.084135
C36	C41	1.502229
C36	C37	1.501131
C37	H40	1.092811
C37	H39	1.092503
C37	H38	1.088731
C41	H42	1.092858
C41	H44	1.092366
C41	H43	1.088589
C45	C47	1.354042
C45	H46	1.086938
C47	C48	1.505320
C47	C52	1.501222
C48	H49	1.092436
C48	H51	1.090898
C48	H50	1.089161
C52	H55	1.092338
C52	H53	1.090766
C52	H54	1.087392

Total SCF energy

	Value	Units
Total Energy	-1341.36630959	Eh
Nuclear Repulsion	2973.22091209	Eh
Electronic Energy	-4314.58722168	Eh
One Electron Energy	-7778.01757883	Eh
Two Electron Energy	3463.43035715	Eh
Potential Energy	-2586.91164281	Eh
Kinetic Energy	1245.54533322	Eh
Virial Ratio	2.07693094
Dispersion correction	-0.035037975	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	245.80576	-248.29748	-2.49172
y	67.90197	-68.62489	-0.72292
z	56.39119	-55.50181	0.88938
μ [Debye]			6.97134

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	-49.295002	0.00	0	0.0000
1	singlet	-49.140665	4.20	33873	295.224	1.97E-03	1.38E-01	8.49E-04	4.06E-03	1.38E-01
2	singlet	-49.137012	4.30	34675	288.397	1.00E-02	1.01E-01	2.21E-01	-1.91E-01	3.09E-01
3	singlet	-49.131182	4.46	35954	278.133	3.17E-03	-1.49E-01	6.51E-03	8.20E-02	1.70E-01
4	singlet	-49.125165	4.62	37275	268.281	6.19E-02	2.85E-01	6.81E-01	-2.83E-02	7.39E-01
5	singlet	-49.120618	4.75	38273	261.284	1.47E-01	4.28E-01	1.03	9.56E-02	1.12
6	singlet	-49.115392	4.89	39420	253.682	9.92E-02	-8.57E-02	-8.77E-01	-2.24E-01	9.10E-01
7	singlet	-49.111829	4.98	40202	248.748	1.40E-02	1.02E-01	-3.20E-01	3.56E-02	3.38E-01
8	singlet	-49.101746	5.26	42415	235.769	5.96E-03	-1.85E-01	3.98E-02	-1.02E-01	2.15E-01
9	singlet	-49.097630	5.37	43318	230.852	6.22E-03	-1.25E-01	-3.99E-02	-1.72E-01	2.17E-01
10	singlet	-49.094156	5.47	44080	226.860	8.19E-03	-2.06E-01	1.31E-01	-3.52E-02	2.47E-01
11	singlet	-49.092037	5.52	44546	224.491	7.07E-03	-1.73E-01	-5.52E-02	-1.38E-01	2.28E-01
12	singlet	-49.090801	5.56	44817	223.133	1.24E-02	2.05E-01	-2.21E-01	-2.00E-03	3.02E-01
13	singlet	-49.088810	5.61	45254	220.978	1.52E-02	2.77E-01	-1.46E-01	-1.12E-01	3.33E-01
14	singlet	-49.085163	5.71	46054	217.137	5.08E-02	5.71E-01	-1.91E-01	1.81E-02	6.02E-01
15	singlet	-49.080007	5.85	47186	211.930	9.24E-02	-7.90E-01	5.20E-02	-1.33E-01	8.03E-01
16	singlet	-49.072926	6.04	48740	205.173	1.23E-02	6.47E-02	-2.52E-02	-2.80E-01	2.89E-01
17	singlet	-49.072486	6.05	48836	204.767	3.14E-02	8.90E-02	-5.04E-02	-4.48E-01	4.60E-01
18	singlet	-49.065722	6.24	50321	198.726	1.09E-02	-2.45E-01	1.02E-01	3.20E-02	2.67E-01
19	singlet	-49.062665	6.32	50992	196.111	7.14E-02	-5.76E-01	-2.83E-01	2.19E-01	6.79E-01
20	singlet	-49.060201	6.39	51533	194.054	1.58E-01	-6.65E-01	3.26E-01	6.82E-01	1.00
21	singlet	-49.059260	6.41	51739	193.279	3.78E-02	1.37E-01	-4.88E-02	4.68E-01	4.90E-01
22	singlet	-49.055120	6.53	52648	189.943	3.37E-03	1.42E-01	-2.31E-02	1.64E-02	1.45E-01
23	singlet	-49.051858	6.62	53364	187.395	6.11E-03	4.44E-02	-1.76E-01	6.64E-02	1.94E-01
24	singlet	-49.048257	6.71	54154	184.660	3.89E-02	2.43E-01	2.02E-01	3.69E-01	4.86E-01
25	singlet	-49.047065	6.75	54416	183.772	3.06E-02	3.88E-01	1.74E-01	-6.51E-02	4.30E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.20Osc. strength : 1.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.4425	109a	-2.3475	4.39
103a	-13.0626	109a	-2.3475	2.93
104a	-12.6632	109a	-2.3475	1.52
105a	-12.6250	108a	-3.4695	12.75
105a	-12.6250	109a	-2.3475	50.84
105a	-12.6250	110a	-2.0727	7.92
105a	-12.6250	120a	1.0345	1.01
106a	-11.0972	108a	-3.4695	1.63
106a	-11.0972	109a	-2.3475	5.06

2 singlet∆E (eV): 4.30Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-15.9161	107a	-3.8279	4.48
85a	-15.7560	107a	-3.8279	2.61
88a	-15.5246	107a	-3.8279	1.31
94a	-14.8019	107a	-3.8279	1.49
103a	-13.0626	107a	-3.8279	31.13
104a	-12.6632	107a	-3.8279	47.43
105a	-12.6250	107a	-3.8279	1.09

3 singlet∆E (eV): 4.46Osc. strength : 3.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.2796	108a	-3.4695	3.54
100a	-13.8616	108a	-3.4695	3.41
100a	-13.8616	111a	-1.7892	1.78
101a	-13.6697	108a	-3.4695	1.4
102a	-13.4425	108a	-3.4695	14.13
102a	-13.4425	109a	-2.3475	2.2
102a	-13.4425	111a	-1.7892	6.12
103a	-13.0626	108a	-3.4695	8.38
104a	-12.6632	108a	-3.4695	7.65
105a	-12.6250	108a	-3.4695	26.54

4 singlet∆E (eV): 4.62Osc. strength : 6.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.2796	108a	-3.4695	2.52
100a	-13.8616	108a	-3.4695	6.53
102a	-13.4425	109a	-2.3475	3.31
102a	-13.4425	110a	-2.0727	1.68
102a	-13.4425	111a	-1.7892	12.66
104a	-12.6632	108a	-3.4695	26.21
105a	-12.6250	110a	-2.0727	1.92
105a	-12.6250	111a	-1.7892	6.89
106a	-11.0972	108a	-3.4695	14.88
106a	-11.0972	109a	-2.3475	2.51

5 singlet∆E (eV): 4.75Osc. strength : 1.47E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.4425	108a	-3.4695	3.61
103a	-13.0626	107a	-3.8279	1.53
103a	-13.0626	108a	-3.4695	4.69
104a	-12.6632	108a	-3.4695	30.9
105a	-12.6250	108a	-3.4695	19.13
105a	-12.6250	109a	-2.3475	2.57
105a	-12.6250	110a	-2.0727	1.05
106a	-11.0972	108a	-3.4695	20.66
106a	-11.0972	109a	-2.3475	2.38
106a	-11.0972	111a	-1.7892	4.3

6 singlet∆E (eV): 4.89Osc. strength : 9.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.2796	108a	-3.4695	2.58
100a	-13.8616	108a	-3.4695	5.76
102a	-13.4425	110a	-2.0727	1.54
102a	-13.4425	111a	-1.7892	8.06
103a	-13.0626	107a	-3.8279	2.61
103a	-13.0626	108a	-3.4695	31.6
104a	-12.6632	108a	-3.4695	8.51
105a	-12.6250	108a	-3.4695	1.6
105a	-12.6250	109a	-2.3475	3.49
105a	-12.6250	111a	-1.7892	4.13

7 singlet∆E (eV): 4.98Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	-16.8029	107a	-3.8279	1.3
84a	-15.8636	107a	-3.8279	1.35
85a	-15.7560	107a	-3.8279	1.46
87a	-15.6374	107a	-3.8279	1.15
88a	-15.5246	107a	-3.8279	6.72
90a	-15.3364	107a	-3.8279	10.85
94a	-14.8019	107a	-3.8279	16.04
95a	-14.7037	107a	-3.8279	5.81
97a	-14.3619	107a	-3.8279	3.33
98a	-14.2796	107a	-3.8279	17.84

8 singlet∆E (eV): 5.26Osc. strength : 5.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.4425	108a	-3.4695	13.13
102a	-13.4425	109a	-2.3475	1.99
102a	-13.4425	111a	-1.7892	3.89
103a	-13.0626	108a	-3.4695	8.22
105a	-12.6250	107a	-3.8279	1.37
105a	-12.6250	108a	-3.4695	24.14
105a	-12.6250	110a	-2.0727	2.61
105a	-12.6250	111a	-1.7892	3.96
106a	-11.0972	108a	-3.4695	10.1
106a	-11.0972	110a	-2.0727	5.57

9 singlet∆E (eV): 5.37Osc. strength : 6.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-15.9161	107a	-3.8279	7.13
84a	-15.8636	107a	-3.8279	10.83
85a	-15.7560	107a	-3.8279	2.86
86a	-15.6954	107a	-3.8279	10.91
87a	-15.6374	107a	-3.8279	21.55
89a	-15.4821	107a	-3.8279	1.68
94a	-14.8019	107a	-3.8279	15.66
95a	-14.7037	107a	-3.8279	1.18
98a	-14.2796	107a	-3.8279	3.38
100a	-13.8616	107a	-3.8279	2.38

10 singlet∆E (eV): 5.47Osc. strength : 8.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
105a	-12.6250	109a	-2.3475	1.65
106a	-11.0972	107a	-3.8279	44.1
106a	-11.0972	108a	-3.4695	1.82
106a	-11.0972	109a	-2.3475	36.25
106a	-11.0972	111a	-1.7892	6.39

11 singlet∆E (eV): 5.52Osc. strength : 7.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-16.4616	107a	-3.8279	1.1
82a	-16.2895	107a	-3.8279	2.13
83a	-15.9161	107a	-3.8279	5.79
84a	-15.8636	107a	-3.8279	7.5
86a	-15.6954	107a	-3.8279	16.58
87a	-15.6374	107a	-3.8279	8.66
89a	-15.4821	107a	-3.8279	37.12
94a	-14.8019	107a	-3.8279	2.74
102a	-13.4425	107a	-3.8279	1.21
103a	-13.0626	107a	-3.8279	2.42

12 singlet∆E (eV): 5.56Osc. strength : 1.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-15.9161	107a	-3.8279	1.43
85a	-15.7560	107a	-3.8279	1.23
105a	-12.6250	109a	-2.3475	3.91
105a	-12.6250	110a	-2.0727	1.25
106a	-11.0972	107a	-3.8279	39.96
106a	-11.0972	108a	-3.4695	1.38
106a	-11.0972	109a	-2.3475	35.88
106a	-11.0972	110a	-2.0727	5.93

13 singlet∆E (eV): 5.61Osc. strength : 1.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-15.9161	107a	-3.8279	7.93
84a	-15.8636	107a	-3.8279	8.13
85a	-15.7560	107a	-3.8279	46.26
85a	-15.7560	108a	-3.4695	1.13
87a	-15.6374	107a	-3.8279	7.94
88a	-15.5246	107a	-3.8279	1.49
89a	-15.4821	107a	-3.8279	1.35
90a	-15.3364	107a	-3.8279	13.6
91a	-15.2319	107a	-3.8279	1.54
106a	-11.0972	107a	-3.8279	1.49

14 singlet∆E (eV): 5.71Osc. strength : 5.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.4425	108a	-3.4695	1.75
102a	-13.4425	111a	-1.7892	2.46
103a	-13.0626	108a	-3.4695	3.4
103a	-13.0626	109a	-2.3475	2.64
104a	-12.6632	109a	-2.3475	13.47
104a	-12.6632	110a	-2.0727	1.66
105a	-12.6250	108a	-3.4695	3.48
105a	-12.6250	109a	-2.3475	3.14
106a	-11.0972	107a	-3.8279	7.58
106a	-11.0972	108a	-3.4695	20.02

15 singlet∆E (eV): 5.85Osc. strength : 9.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.8616	108a	-3.4695	3.48
102a	-13.4425	109a	-2.3475	1.27
103a	-13.0626	109a	-2.3475	12.36
103a	-13.0626	110a	-2.0727	2.35
104a	-12.6632	109a	-2.3475	40.5
104a	-12.6632	110a	-2.0727	5.68
104a	-12.6632	111a	-1.7892	1.07
105a	-12.6250	109a	-2.3475	1.4
106a	-11.0972	108a	-3.4695	5.79
106a	-11.0972	110a	-2.0727	5.69

16 singlet∆E (eV): 6.04Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-15.9161	107a	-3.8279	1.75
86a	-15.6954	107a	-3.8279	3.71
87a	-15.6374	107a	-3.8279	4.08
90a	-15.3364	107a	-3.8279	2
94a	-14.8019	107a	-3.8279	1.96
100a	-13.8616	108a	-3.4695	1.79
102a	-13.4425	107a	-3.8279	1.67
102a	-13.4425	108a	-3.4695	5.36
103a	-13.0626	107a	-3.8279	13.22
103a	-13.0626	108a	-3.4695	8.42

Warning: Σc²_i < 50 %

17 singlet∆E (eV): 6.05Osc. strength : 3.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-15.6954	107a	-3.8279	1.45
94a	-14.8019	107a	-3.8279	2.23
100a	-13.8616	108a	-3.4695	7.09
101a	-13.6697	108a	-3.4695	1.07
102a	-13.4425	107a	-3.8279	3.55
102a	-13.4425	108a	-3.4695	11.27
103a	-13.0626	107a	-3.8279	11.2
103a	-13.0626	108a	-3.4695	9.55
103a	-13.0626	109a	-2.3475	8.87
104a	-12.6632	107a	-3.8279	7.44

18 singlet∆E (eV): 6.24Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-15.8636	107a	-3.8279	1.06
88a	-15.5246	107a	-3.8279	1.29
89a	-15.4821	107a	-3.8279	1.21
94a	-14.8019	107a	-3.8279	3.37
98a	-14.2796	108a	-3.4695	1.86
100a	-13.8616	108a	-3.4695	16.25
100a	-13.8616	109a	-2.3475	2.11
101a	-13.6697	108a	-3.4695	1.44
102a	-13.4425	107a	-3.8279	19.03
102a	-13.4425	108a	-3.4695	1.02

Warning: Σc²_i < 50 %

19 singlet∆E (eV): 6.32Osc. strength : 7.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-16.5673	108a	-3.4695	1.29
84a	-15.8636	107a	-3.8279	1.95
85a	-15.7560	107a	-3.8279	1.25
87a	-15.6374	107a	-3.8279	1.6
88a	-15.5246	107a	-3.8279	1.61
89a	-15.4821	107a	-3.8279	1.14
94a	-14.8019	107a	-3.8279	3.25
98a	-14.2796	108a	-3.4695	9.73
100a	-13.8616	107a	-3.8279	1.95
100a	-13.8616	108a	-3.4695	8.92

Warning: Σc²_i < 50 %

20 singlet∆E (eV): 6.39Osc. strength : 1.58E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-15.7560	107a	-3.8279	1.01
102a	-13.4425	108a	-3.4695	12.46
103a	-13.0626	107a	-3.8279	1.03
103a	-13.0626	110a	-2.0727	18.09
103a	-13.0626	111a	-1.7892	3.21
104a	-12.6632	109a	-2.3475	4.39
104a	-12.6632	110a	-2.0727	36.29
104a	-12.6632	111a	-1.7892	1.1
105a	-12.6250	111a	-1.7892	2.96

21 singlet∆E (eV): 6.41Osc. strength : 3.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-16.5673	107a	-3.8279	1.24
82a	-16.2895	107a	-3.8279	1.59
83a	-15.9161	107a	-3.8279	22.62
84a	-15.8636	107a	-3.8279	8.47
85a	-15.7560	107a	-3.8279	3.98
87a	-15.6374	107a	-3.8279	2.86
88a	-15.5246	107a	-3.8279	2.54
89a	-15.4821	107a	-3.8279	1.07
90a	-15.3364	107a	-3.8279	11.14
94a	-14.8019	107a	-3.8279	3.21

22 singlet∆E (eV): 6.53Osc. strength : 3.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8019	108a	-3.4695	2.13
95a	-14.7037	108a	-3.4695	1.42
96a	-14.4785	108a	-3.4695	2.03
98a	-14.2796	107a	-3.8279	1.62
98a	-14.2796	108a	-3.4695	18.69
99a	-14.1850	108a	-3.4695	1.35
100a	-13.8616	107a	-3.8279	1.33
100a	-13.8616	108a	-3.4695	7.67
100a	-13.8616	109a	-2.3475	4.37
100a	-13.8616	110a	-2.0727	1.19

Warning: Σc²_i < 50 %

23 singlet∆E (eV): 6.62Osc. strength : 6.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-15.2319	108a	-3.4695	3.99
94a	-14.8019	108a	-3.4695	4.59
97a	-14.3619	108a	-3.4695	1.12
98a	-14.2796	108a	-3.4695	2.94
99a	-14.1850	107a	-3.8279	2.48
99a	-14.1850	108a	-3.4695	60.46
99a	-14.1850	109a	-2.3475	6.28
100a	-13.8616	108a	-3.4695	1.54
102a	-13.4425	111a	-1.7892	1
104a	-12.6632	111a	-1.7892	1.28

24 singlet∆E (eV): 6.71Osc. strength : 3.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-15.9161	107a	-3.8279	4.84
94a	-14.8019	107a	-3.8279	2.03
94a	-14.8019	108a	-3.4695	3.44
97a	-14.3619	108a	-3.4695	1
98a	-14.2796	107a	-3.8279	1.52
99a	-14.1850	108a	-3.4695	3.76
100a	-13.8616	107a	-3.8279	1.95
102a	-13.4425	107a	-3.8279	9.78
102a	-13.4425	110a	-2.0727	1.91
102a	-13.4425	111a	-1.7892	9.84

Warning: Σc²_i < 50 %

25 singlet∆E (eV): 6.75Osc. strength : 3.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8019	107a	-3.8279	1.6
94a	-14.8019	108a	-3.4695	4.85
94a	-14.8019	109a	-2.3475	1.13
97a	-14.3619	108a	-3.4695	1.65
99a	-14.1850	108a	-3.4695	1.52
100a	-13.8616	108a	-3.4695	1.58
101a	-13.6697	108a	-3.4695	1.94
102a	-13.4425	109a	-2.3475	3.6
102a	-13.4425	110a	-2.0727	1.42
102a	-13.4425	111a	-1.7892	6.16

Warning: Σc²_i < 50 %

Final results


Total Energy	-1341.36630959	Eh
Final Single Point Energy	-1341.24701085
Nuclear Repulsion	2973.22091209	Eh
Dispersion correction	-0.035037975	Eh

Report data

This HTML file

Title:	/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_50
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255177
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