/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto

JOB |

Atomic coordinates [Å]

57
/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_65
C	-2.013492	-0.812057	-0.319387
C	-2.620023	0.512167	-0.442868
C	-1.843923	1.711746	-0.182910
C	-0.507155	1.628072	0.545414
C	-0.149201	0.205299	0.867031
C	-0.454950	-0.802631	-0.234673
C	0.609947	2.367655	-0.227431
H	0.576671	2.085755	-1.275534
H	0.377697	3.434019	-0.179080
H	-0.656436	2.131468	1.503924
C	-3.952396	0.669827	-0.873142
C	-4.935369	-0.427453	-1.061643
H	-5.734381	-0.042422	-1.696580
H	-4.452704	-1.268544	-1.555337
O	-4.423996	1.849668	-1.110854
O	-2.254856	2.842290	-0.445603
O	0.282116	-0.126661	1.944089
O	-2.581450	-1.878459	-0.360577
O	0.039099	-0.247863	-1.451911
H	-0.376973	-0.690544	-2.194890
C	0.147550	-2.171839	0.049675
H	-0.079694	-2.448622	1.076075
H	-0.357970	-2.901549	-0.586052
C	-5.531725	-0.918654	0.278298
H	-4.700624	-1.238270	0.911191
C	-6.302425	0.184923	0.995147
H	-5.671788	1.040676	1.242049
H	-6.722121	-0.192322	1.927867
H	-7.128897	0.549311	0.381214
C	-6.414408	-2.131711	0.009067
H	-6.836223	-2.513049	0.939203
H	-5.847430	-2.937534	-0.458604
H	-7.245917	-1.872383	-0.650325
C	1.984436	2.163144	0.356153
H	2.046633	2.224842	1.441332
C	3.164127	2.173796	-0.329296
C	4.472496	2.334144	0.404573
H	5.240863	1.659356	0.025228
H	4.842375	3.348517	0.236049
H	4.368449	2.191922	1.479450
C	3.249677	2.314702	-1.825305
H	3.401324	3.369006	-2.070373
H	2.353973	1.979924	-2.343702
H	4.108133	1.773263	-2.222319
C	1.630156	-2.248793	-0.239081
H	1.890404	-2.288736	-1.294185
C	2.629798	-2.543845	0.639984
C	3.995680	-2.937978	0.137021
H	4.793330	-2.432654	0.682928
H	4.118950	-2.757045	-0.930162
H	4.132863	-4.007600	0.313127
C	2.412178	-2.742788	2.113060
H	2.333884	-3.815057	2.310680
H	1.515150	-2.255371	2.483756
H	3.267552	-2.382093	2.684541
H	-3.700270	2.521673	-0.935985
Ag	2.581846	-0.125538	0.126238

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	1.560871
C1	C2	1.461744
C1	O18	1.208919
C2	C3	1.452205
C2	C11	1.408975
C3	C4	1.524600
C3	O16	1.231261
C4	C7	1.546670
C4	C5	1.501949
C4	H10	1.092902
C5	C6	1.524191
C5	O17	1.206767
C6	C21	1.522692
C6	O19	1.426016
C7	C34	1.507188
C7	H9	1.092433
C7	H8	1.085861
C11	C12	1.485191
C11	O15	1.292648
C12	C24	1.546726
C12	H13	1.090786
C12	H14	1.088179
O15	H56	1.002970
O19	H20	0.959740
C21	C45	1.512423
C21	H23	1.091868
C21	H22	1.087081
C24	C26	1.525035
C24	C30	1.524179
C24	H25	1.092445
C26	H29	1.092130
C26	H27	1.091319
C26	H28	1.090149
C30	H33	1.092454
C30	H32	1.090656
C30	H31	1.090183
C34	Ag57	2.376515
C34	C36	1.364414
C34	H35	1.088710
C36	Ag57	2.415264
C36	C37	1.508676
C36	C41	1.505064
C37	H39	1.092778
C37	H38	1.090701
C37	H40	1.089226
C41	H42	1.092983
C41	H44	1.089827
C41	H43	1.087703
C45	Ag57	2.355288
C45	C47	1.363486
C45	H46	1.087460
C47	C48	1.507961
C47	C52	1.502295
C48	H51	1.092668
C48	H49	1.090694
C48	H50	1.089409
C52	H53	1.093135
C52	H55	1.090117
C52	H54	1.086117

Total SCF energy

	Value	Units
Total Energy	-1341.38216139	Eh
Nuclear Repulsion	3016.12457721	Eh
Electronic Energy	-4357.50673860	Eh
One Electron Energy	-7863.21856357	Eh
Two Electron Energy	3505.71182496	Eh
Potential Energy	-2586.69854318	Eh
Kinetic Energy	1245.31638179	Eh
Virial Ratio	2.07714167
Dispersion correction	-0.034505231	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-179.85455	182.83571	2.98116
y	1.05612	-1.28777	-0.23164
z	-7.17474	6.57653	-0.59821
μ [Debye]			7.75097

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	-49.295585	0.00	0	0.0000
1	singlet	-49.151290	3.93	31669	315.770	1.33E-03	-8.31E-02	-2.93E-02	-7.77E-02	1.17E-01
2	singlet	-49.139026	4.26	34361	291.033	5.86E-04	-8.09E-04	5.77E-02	4.78E-02	7.49E-02
3	singlet	-49.129117	4.53	36535	273.711	1.09E-03	3.80E-02	-2.57E-02	-8.82E-02	9.94E-02
4	singlet	-49.114921	4.92	39651	252.203	3.24E-01	1.60	-2.01E-01	2.68E-01	1.64
5	singlet	-49.099741	5.33	42983	232.655	1.41E-01	-5.54E-01	-8.78E-01	-3.47E-02	1.03
6	singlet	-49.089605	5.60	45207	221.206	8.47E-03	-1.85E-01	5.97E-02	-1.53E-01	2.48E-01
7	singlet	-49.086503	5.69	45888	217.924	3.98E-02	5.32E-01	-4.70E-03	-5.28E-02	5.34E-01
8	singlet	-49.080053	5.86	47304	211.402	5.98E-02	5.52E-01	-2.34E-01	2.38E-01	6.45E-01
9	singlet	-49.077866	5.92	47784	209.279	5.70E-03	-1.36E-01	1.33E-01	-5.41E-02	1.98E-01
10	singlet	-49.075287	5.99	48350	206.829	4.14E-02	4.58E-01	2.00E-01	1.77E-01	5.31E-01
11	singlet	-49.074348	6.02	48556	205.951	8.91E-02	6.71E-01	-3.90E-01	1.66E-02	7.77E-01
12	singlet	-49.064004	6.30	50826	196.752	1.10E-01	5.52E-01	4.58E-01	-4.43E-01	8.44E-01
13	singlet	-49.059065	6.44	51910	192.644	1.27E-01	-3.78E-01	-6.67E-01	4.67E-01	8.98E-01
14	singlet	-49.055589	6.53	52673	189.853	1.02E-01	-7.33E-01	3.23E-01	2.40E-03	8.01E-01
15	singlet	-49.054447	6.56	52924	188.954	5.09E-02	3.96E-01	-3.96E-01	-5.05E-02	5.63E-01
16	singlet	-49.049981	6.68	53904	185.518	4.42E-02	3.53E-01	2.17E-01	3.12E-01	5.19E-01
17	singlet	-49.049292	6.70	54055	184.999	1.06E-01	-6.71E-01	3.36E-01	-2.86E-01	8.03E-01
18	singlet	-49.048907	6.71	54139	184.711	1.51E-02	2.83E-01	-1.71E-03	1.10E-01	3.03E-01
19	singlet	-49.046408	6.78	54688	182.858	2.60E-03	9.85E-02	4.19E-02	6.48E-02	1.25E-01
20	singlet	-49.044119	6.84	55190	181.194	4.83E-03	1.11E-02	1.49E-01	-7.97E-02	1.69E-01
21	singlet	-49.040819	6.93	55915	178.846	1.13E-02	-1.09E-02	-2.54E-01	-4.25E-02	2.57E-01
22	singlet	-49.039714	6.96	56157	178.074	9.97E-03	5.94E-02	-1.58E-01	1.72E-01	2.41E-01
23	singlet	-49.038427	7.00	56439	177.183	2.18E-02	1.92E-01	2.77E-01	-1.14E-01	3.56E-01
24	singlet	-49.036491	7.05	56864	175.859	5.43E-02	-3.85E-01	-4.04E-01	5.41E-02	5.60E-01
25	singlet	-49.035622	7.07	57055	175.271	6.90E-03	-1.15E-01	-7.29E-02	1.45E-01	1.99E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.93Osc. strength : 1.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.6469	107a	-3.0957	5.94
100a	-13.6469	112a	-1.4008	4.19
103a	-12.9322	107a	-3.0957	8.69
104a	-12.8526	107a	-3.0957	3.5
104a	-12.8526	112a	-1.4008	5.24
105a	-12.4037	107a	-3.0957	49.21
105a	-12.4037	111a	-1.9314	4.29
106a	-12.2337	107a	-3.0957	7.46

2 singlet∆E (eV): 4.26Osc. strength : 5.86E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.8182	107a	-3.0957	1.94
100a	-13.6469	107a	-3.0957	14.54
101a	-13.6014	107a	-3.0957	1.01
102a	-13.1903	107a	-3.0957	2.21
103a	-12.9322	112a	-1.4008	2.93
104a	-12.8526	107a	-3.0957	30.58
104a	-12.8526	111a	-1.9314	1.75
105a	-12.4037	107a	-3.0957	4.92
105a	-12.4037	111a	-1.9314	2.79
105a	-12.4037	112a	-1.4008	15.68

3 singlet∆E (eV): 4.53Osc. strength : 1.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.9967	109a	-2.3942	2
100a	-13.6469	109a	-2.3942	1.22
102a	-13.1903	109a	-2.3942	4.05
102a	-13.1903	111a	-1.9314	1.03
103a	-12.9322	107a	-3.0957	2.78
103a	-12.9322	108a	-2.7312	3.51
103a	-12.9322	109a	-2.3942	15.87
103a	-12.9322	111a	-1.9314	4.15
104a	-12.8526	108a	-2.7312	2.48
104a	-12.8526	109a	-2.3942	11.51

Warning: Σc²_i < 50 %

4 singlet∆E (eV): 4.92Osc. strength : 3.24E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
105a	-12.4037	107a	-3.0957	10.39
106a	-12.2337	107a	-3.0957	62.68
106a	-12.2337	108a	-2.7312	3.09
106a	-12.2337	109a	-2.3942	14.55
106a	-12.2337	110a	-2.0393	2.71

5 singlet∆E (eV): 5.33Osc. strength : 1.41E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
105a	-12.4037	107a	-3.0957	3.56
105a	-12.4037	108a	-2.7312	1.57
105a	-12.4037	109a	-2.3942	4.08
105a	-12.4037	111a	-1.9314	1.2
106a	-12.2337	107a	-3.0957	9.72
106a	-12.2337	108a	-2.7312	9.62
106a	-12.2337	109a	-2.3942	42.14
106a	-12.2337	111a	-1.9314	19.29
106a	-12.2337	112a	-1.4008	2.08

6 singlet∆E (eV): 5.60Osc. strength : 8.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.6469	107a	-3.0957	2.3
102a	-13.1903	107a	-3.0957	2.51
102a	-13.1903	108a	-2.7312	1.12
102a	-13.1903	109a	-2.3942	1.17
102a	-13.1903	111a	-1.9314	1.11
103a	-12.9322	107a	-3.0957	49.87
103a	-12.9322	111a	-1.9314	1.55
104a	-12.8526	107a	-3.0957	13.89
104a	-12.8526	112a	-1.4008	1.6
105a	-12.4037	107a	-3.0957	5.69

7 singlet∆E (eV): 5.69Osc. strength : 3.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1903	107a	-3.0957	1.75
102a	-13.1903	108a	-2.7312	56.09
102a	-13.1903	109a	-2.3942	11.2
103a	-12.9322	108a	-2.7312	5.65
103a	-12.9322	109a	-2.3942	1.1
104a	-12.8526	108a	-2.7312	8.5
104a	-12.8526	109a	-2.3942	2.93

8 singlet∆E (eV): 5.86Osc. strength : 5.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7577	107a	-3.0957	6.96
103a	-12.9322	107a	-3.0957	3.69
103a	-12.9322	109a	-2.3942	1.85
104a	-12.8526	107a	-3.0957	20.51
104a	-12.8526	112a	-1.4008	1.98
105a	-12.4037	107a	-3.0957	8.4
105a	-12.4037	111a	-1.9314	3.76
105a	-12.4037	112a	-1.4008	19.34
106a	-12.2337	107a	-3.0957	4.63
106a	-12.2337	109a	-2.3942	1.77

9 singlet∆E (eV): 5.92Osc. strength : 5.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1903	107a	-3.0957	2.66
102a	-13.1903	109a	-2.3942	1.84
102a	-13.1903	111a	-1.9314	1.79
103a	-12.9322	108a	-2.7312	1.19
103a	-12.9322	109a	-2.3942	12.31
103a	-12.9322	111a	-1.9314	2.29
104a	-12.8526	107a	-3.0957	1.45
104a	-12.8526	108a	-2.7312	5.56
104a	-12.8526	109a	-2.3942	10.34
104a	-12.8526	111a	-1.9314	2.34

Warning: Σc²_i < 50 %

10 singlet∆E (eV): 5.99Osc. strength : 4.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.6469	108a	-2.7312	3.95
102a	-13.1903	107a	-3.0957	30.96
102a	-13.1903	108a	-2.7312	1.14
102a	-13.1903	109a	-2.3942	2.37
102a	-13.1903	110a	-2.0393	3.27
103a	-12.9322	108a	-2.7312	18.35
104a	-12.8526	108a	-2.7312	17.87
104a	-12.8526	109a	-2.3942	2.49
104a	-12.8526	110a	-2.0393	1.31
104a	-12.8526	111a	-1.9314	1.08

11 singlet∆E (eV): 6.02Osc. strength : 8.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.6469	108a	-2.7312	4.14
100a	-13.6469	109a	-2.3942	1.33
102a	-13.1903	107a	-3.0957	31.6
102a	-13.1903	108a	-2.7312	3.79
102a	-13.1903	109a	-2.3942	4.17
102a	-13.1903	111a	-1.9314	1.77
103a	-12.9322	108a	-2.7312	21.46
104a	-12.8526	108a	-2.7312	12.77
104a	-12.8526	109a	-2.3942	2.08
104a	-12.8526	111a	-1.9314	1.1

12 singlet∆E (eV): 6.30Osc. strength : 1.10E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.8182	107a	-3.0957	1.55
100a	-13.6469	107a	-3.0957	15.45
100a	-13.6469	109a	-2.3942	1.31
100a	-13.6469	112a	-1.4008	1.17
101a	-13.6014	107a	-3.0957	1.39
102a	-13.1903	109a	-2.3942	1.21
102a	-13.1903	110a	-2.0393	8.58
103a	-12.9322	107a	-3.0957	8.49
103a	-12.9322	108a	-2.7312	1.09
103a	-12.9322	109a	-2.3942	5.33

Warning: Σc²_i < 50 %

13 singlet∆E (eV): 6.44Osc. strength : 1.27E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7577	107a	-3.0957	1.79
102a	-13.1903	108a	-2.7312	1.48
102a	-13.1903	109a	-2.3942	4.99
102a	-13.1903	110a	-2.0393	22.48
102a	-13.1903	111a	-1.9314	3.11
103a	-12.9322	107a	-3.0957	1.19
103a	-12.9322	109a	-2.3942	5.19
103a	-12.9322	110a	-2.0393	9.47
103a	-12.9322	111a	-1.9314	5.13
104a	-12.8526	107a	-3.0957	1.02

14 singlet∆E (eV): 6.53Osc. strength : 1.02E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.6469	107a	-3.0957	3.76
100a	-13.6469	108a	-2.7312	5.58
100a	-13.6469	109a	-2.3942	1.01
100a	-13.6469	110a	-2.0393	1.13
102a	-13.1903	109a	-2.3942	1.75
102a	-13.1903	111a	-1.9314	3
103a	-12.9322	107a	-3.0957	4.7
103a	-12.9322	108a	-2.7312	1.63
103a	-12.9322	109a	-2.3942	2.96
103a	-12.9322	110a	-2.0393	7.73

Warning: Σc²_i < 50 %

15 singlet∆E (eV): 6.56Osc. strength : 5.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.6469	107a	-3.0957	1.66
100a	-13.6469	108a	-2.7312	12.76
102a	-13.1903	110a	-2.0393	1.33
102a	-13.1903	111a	-1.9314	3.61
103a	-12.9322	108a	-2.7312	1.5
103a	-12.9322	110a	-2.0393	5.5
104a	-12.8526	108a	-2.7312	7.08
104a	-12.8526	109a	-2.3942	1.79
104a	-12.8526	111a	-1.9314	3.19
104a	-12.8526	112a	-1.4008	1.26

Warning: Σc²_i < 50 %

16 singlet∆E (eV): 6.68Osc. strength : 4.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.6469	107a	-3.0957	7.31
100a	-13.6469	108a	-2.7312	1.02
100a	-13.6469	109a	-2.3942	2.33
102a	-13.1903	107a	-3.0957	1.76
102a	-13.1903	110a	-2.0393	11.37
102a	-13.1903	112a	-1.4008	2.06
103a	-12.9322	107a	-3.0957	1.02
103a	-12.9322	109a	-2.3942	6.6
103a	-12.9322	110a	-2.0393	2.15
103a	-12.9322	112a	-1.4008	2.17

Warning: Σc²_i < 50 %

17 singlet∆E (eV): 6.70Osc. strength : 1.06E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.6469	110a	-2.0393	4.22
101a	-13.6014	107a	-3.0957	11.23
101a	-13.6014	109a	-2.3942	5.57
101a	-13.6014	112a	-1.4008	2.26
102a	-13.1903	107a	-3.0957	3.88
102a	-13.1903	111a	-1.9314	4.8
102a	-13.1903	112a	-1.4008	3.82
103a	-12.9322	107a	-3.0957	1.72
103a	-12.9322	109a	-2.3942	1.45
103a	-12.9322	112a	-1.4008	1.75

Warning: Σc²_i < 50 %

18 singlet∆E (eV): 6.71Osc. strength : 1.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.2155	107a	-3.0957	1.04
98a	-13.9967	107a	-3.0957	1.27
101a	-13.6014	107a	-3.0957	39.72
101a	-13.6014	108a	-2.7312	2.59
101a	-13.6014	109a	-2.3942	14.26
101a	-13.6014	110a	-2.0393	2.79
101a	-13.6014	112a	-1.4008	5.17
102a	-13.1903	112a	-1.4008	1.84
103a	-12.9322	112a	-1.4008	4.07
104a	-12.8526	109a	-2.3942	2.16

19 singlet∆E (eV): 6.78Osc. strength : 2.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.8887	107a	-3.0957	1.94
97a	-14.7577	107a	-3.0957	2.21
98a	-13.9967	107a	-3.0957	9.31
100a	-13.6469	108a	-2.7312	1.98
100a	-13.6469	109a	-2.3942	10.57
100a	-13.6469	111a	-1.9314	1.27
100a	-13.6469	112a	-1.4008	1.26
101a	-13.6014	107a	-3.0957	1.88
102a	-13.1903	110a	-2.0393	1.89
102a	-13.1903	111a	-1.9314	5.13

Warning: Σc²_i < 50 %

20 singlet∆E (eV): 6.84Osc. strength : 4.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.8887	107a	-3.0957	1.35
97a	-14.7577	107a	-3.0957	9.25
98a	-13.9967	107a	-3.0957	1.58
98a	-13.9967	109a	-2.3942	2.24
99a	-13.8182	112a	-1.4008	1.15
100a	-13.6469	109a	-2.3942	3.87
100a	-13.6469	112a	-1.4008	5.8
102a	-13.1903	109a	-2.3942	1.17
103a	-12.9322	109a	-2.3942	2.53
103a	-12.9322	110a	-2.0393	3.08

Warning: Σc²_i < 50 %

21 singlet∆E (eV): 6.93Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.8887	107a	-3.0957	1.51
97a	-14.7577	107a	-3.0957	29.11
99a	-13.8182	107a	-3.0957	3.66
100a	-13.6469	109a	-2.3942	1.47
100a	-13.6469	110a	-2.0393	1.16
100a	-13.6469	111a	-1.9314	5.68
102a	-13.1903	110a	-2.0393	7.49
103a	-12.9322	109a	-2.3942	1.84
103a	-12.9322	110a	-2.0393	3.28
103a	-12.9322	112a	-1.4008	1.63

22 singlet∆E (eV): 6.96Osc. strength : 9.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.9967	107a	-3.0957	1
100a	-13.6469	107a	-3.0957	5.1
100a	-13.6469	108a	-2.7312	1.58
100a	-13.6469	110a	-2.0393	2.65
100a	-13.6469	111a	-1.9314	1.46
102a	-13.1903	108a	-2.7312	1.2
102a	-13.1903	111a	-1.9314	5.2
103a	-12.9322	111a	-1.9314	5.23
104a	-12.8526	111a	-1.9314	5.87
105a	-12.4037	107a	-3.0957	1.14

Warning: Σc²_i < 50 %

23 singlet∆E (eV): 7.00Osc. strength : 2.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-15.8089	108a	-2.7312	2.26
96a	-14.8887	107a	-3.0957	1.64
97a	-14.7577	107a	-3.0957	10.82
100a	-13.6469	107a	-3.0957	2.01
100a	-13.6469	109a	-2.3942	5.91
100a	-13.6469	110a	-2.0393	3.99
100a	-13.6469	111a	-1.9314	3.8
102a	-13.1903	108a	-2.7312	1.17
102a	-13.1903	109a	-2.3942	2.53
102a	-13.1903	111a	-1.9314	10

Warning: Σc²_i < 50 %

24 singlet∆E (eV): 7.05Osc. strength : 5.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.8887	107a	-3.0957	2.75
98a	-13.9967	107a	-3.0957	4.81
98a	-13.9967	109a	-2.3942	1.61
99a	-13.8182	107a	-3.0957	39.03
99a	-13.8182	108a	-2.7312	3.45
99a	-13.8182	109a	-2.3942	18.02
99a	-13.8182	110a	-2.0393	2.13
99a	-13.8182	112a	-1.4008	5
100a	-13.6469	107a	-3.0957	2.8
100a	-13.6469	110a	-2.0393	1.38

25 singlet∆E (eV): 7.07Osc. strength : 6.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.0611	108a	-2.7312	1.32
87a	-15.8433	108a	-2.7312	2.49
89a	-15.7647	108a	-2.7312	10.32
89a	-15.7647	109a	-2.3942	1.98
90a	-15.7091	108a	-2.7312	4.42
90a	-15.7091	109a	-2.3942	1
93a	-15.2775	108a	-2.7312	3.46
97a	-14.7577	107a	-3.0957	1.29
97a	-14.7577	108a	-2.7312	2.18
100a	-13.6469	107a	-3.0957	1.14

Warning: Σc²_i < 50 %

Final results


Total Energy	-1341.38216139	Eh
Final Single Point Energy	-1341.2723722
Nuclear Repulsion	3016.12457721	Eh
Dispersion correction	-0.034505231	Eh

Report data

This HTML file

Title:	/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_65
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255162
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