/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto

JOB |

Atomic coordinates [Å]

57
/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_54
C	-1.961321	-0.837615	0.016455
C	-2.528164	0.505821	0.013219
C	-1.741287	1.651045	0.421281
C	-0.395804	1.477223	1.113183
C	-0.096604	0.024558	1.364663
C	-0.416586	-0.910392	0.204768
C	0.720823	2.218850	0.338915
H	0.608014	2.043261	-0.727060
H	0.560050	3.287734	0.497640
H	-0.501530	1.941077	2.096363
C	-3.860440	0.738976	-0.408488
C	-4.823473	-0.340003	-0.772624
H	-4.340499	-0.940572	-1.549004
H	-4.862405	-1.022456	0.080705
O	-4.297072	1.947626	-0.484711
O	-2.141224	2.812261	0.297683
O	0.292759	-0.384221	2.427669
O	-2.554990	-1.870115	-0.198931
O	0.171602	-0.334928	-0.966494
H	-0.238873	-0.718209	-1.745098
C	0.088028	-2.329363	0.431547
H	-0.436558	-2.744066	1.291940
H	-0.208798	-2.933063	-0.425039
C	-6.241888	0.048948	-1.207889
H	-6.717986	-0.916182	-1.405909
C	-7.053796	0.721405	-0.101902
H	-7.018188	0.144578	0.824314
H	-8.099732	0.797709	-0.399741
H	-6.697506	1.728374	0.110319
C	-6.281659	0.836725	-2.516331
H	-7.310190	0.929589	-2.865609
H	-5.713479	0.333328	-3.301307
H	-5.882304	1.843060	-2.397949
C	2.112845	1.880535	0.805860
H	2.234140	1.762577	1.881152
C	3.253396	1.964282	0.062600
C	4.605055	1.961779	0.732329
H	5.324490	1.335566	0.203210
H	5.005573	2.978301	0.709827
H	4.553323	1.646327	1.773412
C	3.261173	2.347126	-1.393262
H	3.442876	3.422053	-1.472621
H	2.323884	2.133913	-1.902727
H	4.072520	1.852316	-1.927025
C	1.573947	-2.434868	0.701168
H	1.850255	-2.391578	1.750820
C	2.545217	-2.809212	-0.176586
C	3.915711	-3.200926	0.318118
H	4.017958	-4.285655	0.235094
H	4.074934	-2.930655	1.361106
H	4.711627	-2.769632	-0.290650
C	2.287626	-3.111943	-1.626423
H	3.079672	-2.711711	-2.260217
H	1.334030	-2.732890	-1.982361
H	2.295703	-4.195687	-1.766587
H	-3.548088	2.571522	-0.216018
Ag	2.606896	-0.361752	0.156656

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	1.557872
C1	C2	1.458130
C1	O18	1.210327
C2	C3	1.448181
C2	C11	1.416742
C3	C4	1.522914
C3	O16	1.234362
C4	C7	1.548017
C4	C5	1.504327
C4	H10	1.092237
C5	C6	1.523770
C5	O17	1.203614
C6	C21	1.523004
C6	O19	1.431425
C7	C34	1.506725
C7	H9	1.092499
C7	H8	1.086214
C11	C12	1.491383
C11	O15	1.287359
C12	C24	1.533832
C12	H13	1.093944
C12	H14	1.093356
O15	H56	1.011147
O19	H20	0.960009
C21	C45	1.513863
C21	H22	1.089700
C21	H23	1.089174
C24	C26	1.527940
C24	C30	1.527807
C24	H25	1.094238
C26	H27	1.091730
C26	H28	1.090189
C26	H29	1.089021
C30	H32	1.091982
C30	H31	1.090181
C30	H33	1.089132
C34	Ag57	2.386085
C34	C36	1.363930
C34	H35	1.088522
C36	Ag57	2.416039
C36	C37	1.508484
C36	C41	1.505378
C37	H39	1.092812
C37	H38	1.090732
C37	H40	1.089055
C41	H42	1.093061
C41	H44	1.089965
C41	H43	1.087899
C45	Ag57	2.379346
C45	C47	1.361599
C45	H46	1.086273
C47	C48	1.508783
C47	C52	1.503338
C48	H49	1.092696
C48	H51	1.090915
C48	H50	1.089138
C52	H55	1.092800
C52	H53	1.090512
C52	H54	1.086148

Total SCF energy

	Value	Units
Total Energy	-1341.37663676	Eh
Nuclear Repulsion	2997.80338669	Eh
Electronic Energy	-4339.18002345	Eh
One Electron Energy	-7826.54643159	Eh
Two Electron Energy	3487.36640814	Eh
Potential Energy	-2586.70039234	Eh
Kinetic Energy	1245.32375558	Eh
Virial Ratio	2.07713085
Dispersion correction	-0.034137323	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-183.32360	186.26430	2.94070
y	23.37272	-23.75024	-0.37752
z	-23.27619	22.27136	-1.00483
μ [Debye]			7.95705

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	-49.295382	0.00	0	0.0000
1	singlet	-49.150053	3.95	31896	313.523	8.96E-04	6.34E-02	6.64E-03	7.20E-02	9.62E-02
2	singlet	-49.137826	4.29	34579	289.192	4.47E-04	2.86E-02	2.55E-02	5.28E-02	6.52E-02
3	singlet	-49.128262	4.55	36678	272.642	8.70E-04	-1.19E-02	2.17E-02	8.48E-02	8.83E-02
4	singlet	-49.111962	4.99	40256	248.413	3.65E-01	-1.66	2.88E-01	-3.72E-01	1.72
5	singlet	-49.097688	5.38	43389	230.477	1.27E-01	-5.88E-01	-7.86E-01	-2.26E-02	9.83E-01
6	singlet	-49.096184	5.42	43719	228.737	7.32E-02	4.32E-01	-4.93E-01	-3.48E-01	7.42E-01
7	singlet	-49.088441	5.63	45418	220.179	1.07E-02	2.69E-01	2.31E-02	7.24E-02	2.79E-01
8	singlet	-49.084071	5.75	46377	215.625	2.06E-03	-3.37E-02	1.04E-01	5.14E-02	1.21E-01
9	singlet	-49.079523	5.87	47375	211.082	6.63E-03	-1.77E-01	6.18E-02	1.04E-01	2.14E-01
10	singlet	-49.076187	5.96	48108	207.870	1.96E-02	-1.36E-01	-2.21E-01	2.58E-01	3.66E-01
11	singlet	-49.074719	6.00	48430	206.487	1.40E-01	-9.01E-01	2.13E-01	3.07E-01	9.76E-01
12	singlet	-49.068512	6.17	49792	200.837	4.18E-02	-3.96E-01	-3.41E-01	5.34E-02	5.26E-01
13	singlet	-49.062055	6.35	51209	195.280	5.20E-02	2.66E-01	4.89E-01	1.56E-01	5.78E-01
14	singlet	-49.058198	6.45	52056	192.104	1.81E-01	3.63E-01	-9.72E-01	-2.60E-01	1.07
15	singlet	-49.056168	6.51	52501	190.474	1.84E-02	-1.50E-01	-1.34E-01	2.73E-01	3.40E-01
16	singlet	-49.052512	6.61	53304	187.606	1.14E-02	-2.55E-01	3.56E-02	-6.19E-02	2.65E-01
17	singlet	-49.050646	6.66	53713	186.176	2.91E-02	8.68E-02	3.35E-01	-2.42E-01	4.22E-01
18	singlet	-49.048184	6.73	54254	184.322	2.84E-02	-3.87E-01	-9.67E-02	1.16E-01	4.15E-01
19	singlet	-49.045638	6.80	54812	182.443	3.09E-03	-7.96E-02	-9.60E-02	-5.48E-02	1.36E-01
20	singlet	-49.043546	6.85	55271	180.927	6.33E-03	-1.80E-01	-6.34E-02	-3.53E-02	1.94E-01
21	singlet	-49.043359	6.86	55312	180.793	6.68E-03	1.38E-01	9.98E-02	-1.02E-01	1.99E-01
22	singlet	-49.042813	6.87	55432	180.402	1.33E-02	-1.68E-01	-1.81E-01	-1.34E-01	2.81E-01
23	singlet	-49.040375	6.94	55967	178.677	3.57E-02	-4.31E-01	-1.53E-01	-2.57E-02	4.58E-01
24	singlet	-49.038870	6.98	56298	177.629	1.97E-03	6.18E-02	5.96E-02	6.43E-02	1.07E-01
25	singlet	-49.037167	7.03	56671	176.458	3.10E-03	-6.94E-02	-3.54E-02	1.09E-01	1.34E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.95Osc. strength : 8.96E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.7425	108a	-2.9818	3.68
99a	-13.7425	111a	-1.4790	2.21
101a	-13.4730	108a	-2.9818	3.4
101a	-13.4730	111a	-1.4790	2.93
103a	-12.8752	108a	-2.9818	11.01
103a	-12.8752	111a	-1.4790	2.13
104a	-12.7790	111a	-1.4790	3.95
105a	-12.3747	108a	-2.9818	47.13
105a	-12.3747	110a	-2.1216	4.55
106a	-12.2619	108a	-2.9818	6.66

2 singlet∆E (eV): 4.29Osc. strength : 4.47E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.9346	108a	-2.9818	1.8
99a	-13.7425	108a	-2.9818	6.12
101a	-13.4730	108a	-2.9818	9.26
103a	-12.8752	108a	-2.9818	7.18
103a	-12.8752	111a	-1.4790	1.96
104a	-12.7790	108a	-2.9818	22.24
104a	-12.7790	110a	-2.1216	1.88
105a	-12.3747	108a	-2.9818	6.13
105a	-12.3747	110a	-2.1216	3.1
105a	-12.3747	111a	-1.4790	20.03

3 singlet∆E (eV): 4.55Osc. strength : 8.70E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.7425	109a	-2.3956	6.51
99a	-13.7425	110a	-2.1216	2.75
102a	-13.1253	109a	-2.3956	1.77
103a	-12.8752	107a	-3.0170	1.05
103a	-12.8752	108a	-2.9818	1.71
103a	-12.8752	109a	-2.3956	5.9
103a	-12.8752	110a	-2.1216	2.16
104a	-12.7790	107a	-3.0170	3.03
104a	-12.7790	108a	-2.9818	1.87
104a	-12.7790	109a	-2.3956	20.71

Warning: Σc²_i < 50 %

4 singlet∆E (eV): 4.99Osc. strength : 3.65E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
105a	-12.3747	108a	-2.9818	7.93
105a	-12.3747	109a	-2.3956	2.1
106a	-12.2619	107a	-3.0170	7.96
106a	-12.2619	108a	-2.9818	54.27
106a	-12.2619	109a	-2.3956	21.27
106a	-12.2619	111a	-1.4790	1.22

5 singlet∆E (eV): 5.38Osc. strength : 1.27E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1253	107a	-3.0170	15.35
102a	-13.1253	109a	-2.3956	1.58
103a	-12.8752	107a	-3.0170	1.86
104a	-12.7790	107a	-3.0170	1.16
105a	-12.3747	107a	-3.0170	1.21
105a	-12.3747	108a	-2.9818	4.25
105a	-12.3747	109a	-2.3956	2.24
105a	-12.3747	110a	-2.1216	1.63
106a	-12.2619	108a	-2.9818	13.1
106a	-12.2619	109a	-2.3956	24.98

6 singlet∆E (eV): 5.42Osc. strength : 7.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-15.7577	107a	-3.0170	1.47
102a	-13.1253	107a	-3.0170	55.52
102a	-13.1253	109a	-2.3956	5.29
104a	-12.7790	107a	-3.0170	5.73
104a	-12.7790	109a	-2.3956	1.43
105a	-12.3747	109a	-2.3956	1.14
106a	-12.2619	107a	-3.0170	1.6
106a	-12.2619	108a	-2.9818	3.01
106a	-12.2619	109a	-2.3956	6.68
106a	-12.2619	110a	-2.1216	5.83

7 singlet∆E (eV): 5.63Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.7425	108a	-2.9818	2.98
99a	-13.7425	110a	-2.1216	1.18
102a	-13.1253	109a	-2.3956	1.26
103a	-12.8752	108a	-2.9818	17.04
104a	-12.7790	107a	-3.0170	2.49
104a	-12.7790	108a	-2.9818	35.43
104a	-12.7790	109a	-2.3956	3
104a	-12.7790	111a	-1.4790	3.15
105a	-12.3747	107a	-3.0170	1.23
105a	-12.3747	108a	-2.9818	2.21

8 singlet∆E (eV): 5.75Osc. strength : 2.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.7425	107a	-3.0170	3.28
101a	-13.4730	107a	-3.0170	5.37
101a	-13.4730	109a	-2.3956	1.17
103a	-12.8752	107a	-3.0170	64.04
103a	-12.8752	109a	-2.3956	2.28
104a	-12.7790	107a	-3.0170	12.86

9 singlet∆E (eV): 5.87Osc. strength : 6.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.7425	108a	-2.9818	1.42
101a	-13.4730	109a	-2.3956	1.04
102a	-13.1253	108a	-2.9818	1.47
102a	-13.1253	110a	-2.1216	1.52
103a	-12.8752	107a	-3.0170	1.09
103a	-12.8752	108a	-2.9818	8.56
103a	-12.8752	109a	-2.3956	3.47
103a	-12.8752	110a	-2.1216	1.11
104a	-12.7790	108a	-2.9818	1.55
104a	-12.7790	109a	-2.3956	13.94

Warning: Σc²_i < 50 %

10 singlet∆E (eV): 5.96Osc. strength : 1.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.7814	108a	-2.9818	4.01
98a	-13.9346	108a	-2.9818	1.3
102a	-13.1253	108a	-2.9818	13.45
102a	-13.1253	109a	-2.3956	4.27
102a	-13.1253	110a	-2.1216	1.03
103a	-12.8752	108a	-2.9818	8.63
104a	-12.7790	108a	-2.9818	5.8
104a	-12.7790	109a	-2.3956	1.41
104a	-12.7790	110a	-2.1216	2.12
105a	-12.3747	107a	-3.0170	5.92

Warning: Σc²_i < 50 %

11 singlet∆E (eV): 6.00Osc. strength : 1.40E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1253	107a	-3.0170	1.16
102a	-13.1253	108a	-2.9818	36.85
102a	-13.1253	109a	-2.3956	11.93
102a	-13.1253	110a	-2.1216	8.35
103a	-12.8752	108a	-2.9818	3.43
104a	-12.7790	108a	-2.9818	6.73
104a	-12.7790	109a	-2.3956	3.38
104a	-12.7790	110a	-2.1216	2.08
104a	-12.7790	111a	-1.4790	3.29
105a	-12.3747	108a	-2.9818	1.34

12 singlet∆E (eV): 6.17Osc. strength : 4.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.7425	107a	-3.0170	7.51
101a	-13.4730	107a	-3.0170	9.99
102a	-13.1253	108a	-2.9818	1.96
103a	-12.8752	107a	-3.0170	3.11
103a	-12.8752	108a	-2.9818	2.09
103a	-12.8752	109a	-2.3956	4.99
103a	-12.8752	110a	-2.1216	4.2
104a	-12.7790	109a	-2.3956	3.78
105a	-12.3747	107a	-3.0170	32.22
105a	-12.3747	108a	-2.9818	1.63

13 singlet∆E (eV): 6.35Osc. strength : 5.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.7425	108a	-2.9818	3.53
99a	-13.7425	109a	-2.3956	1.81
101a	-13.4730	108a	-2.9818	10.3
101a	-13.4730	110a	-2.1216	1.2
102a	-13.1253	112a	-1.2651	2.89
103a	-12.8752	108a	-2.9818	8.85
103a	-12.8752	109a	-2.3956	7.45
103a	-12.8752	110a	-2.1216	5.87
104a	-12.7790	111a	-1.4790	4.5
105a	-12.3747	107a	-3.0170	8.94

14 singlet∆E (eV): 6.45Osc. strength : 1.81E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-15.8485	107a	-3.0170	1.23
96a	-14.7814	107a	-3.0170	1.07
102a	-13.1253	110a	-2.1216	2.83
102a	-13.1253	112a	-1.2651	1.8
103a	-12.8752	109a	-2.3956	3.82
103a	-12.8752	110a	-2.1216	13.56
104a	-12.7790	107a	-3.0170	1.08
104a	-12.7790	110a	-2.1216	6.58
104a	-12.7790	111a	-1.4790	1.01
105a	-12.3747	108a	-2.9818	1.3

Warning: Σc²_i < 50 %

15 singlet∆E (eV): 6.51Osc. strength : 1.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.4730	108a	-2.9818	1.32
102a	-13.1253	107a	-3.0170	2.35
102a	-13.1253	108a	-2.9818	20.8
102a	-13.1253	109a	-2.3956	5.48
102a	-13.1253	110a	-2.1216	33.7
102a	-13.1253	111a	-1.4790	7.23
103a	-12.8752	109a	-2.3956	1.69
103a	-12.8752	112a	-1.2651	1.19
104a	-12.7790	108a	-2.9818	1.22
104a	-12.7790	110a	-2.1216	4.53

16 singlet∆E (eV): 6.61Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.0651	108a	-2.9818	1.05
88a	-15.8485	107a	-3.0170	1.49
94a	-15.2096	107a	-3.0170	1.02
96a	-14.7814	107a	-3.0170	2.85
98a	-13.9346	108a	-2.9818	1.12
99a	-13.7425	107a	-3.0170	1.94
99a	-13.7425	108a	-2.9818	1.32
99a	-13.7425	109a	-2.3956	3.23
99a	-13.7425	110a	-2.1216	2.19
101a	-13.4730	108a	-2.9818	12.37

Warning: Σc²_i < 50 %

17 singlet∆E (eV): 6.66Osc. strength : 2.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.8095	107a	-3.0170	2.8
92a	-15.4071	107a	-3.0170	1.66
94a	-15.2096	107a	-3.0170	3.25
96a	-14.7814	107a	-3.0170	3.64
98a	-13.9346	107a	-3.0170	1.42
99a	-13.7425	108a	-2.9818	5.46
99a	-13.7425	109a	-2.3956	1.12
101a	-13.4730	107a	-3.0170	7
101a	-13.4730	108a	-2.9818	1.24
101a	-13.4730	109a	-2.3956	7.98

Warning: Σc²_i < 50 %

18 singlet∆E (eV): 6.73Osc. strength : 2.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8580	107a	-3.0170	1.76
89a	-15.8095	107a	-3.0170	4.38
92a	-15.4071	107a	-3.0170	3.31
94a	-15.2096	107a	-3.0170	5.35
96a	-14.7814	107a	-3.0170	4.34
99a	-13.7425	109a	-2.3956	3.28
99a	-13.7425	110a	-2.1216	2.9
99a	-13.7425	111a	-1.4790	1.31
101a	-13.4730	109a	-2.3956	1.39
101a	-13.4730	110a	-2.1216	2.4

Warning: Σc²_i < 50 %

19 singlet∆E (eV): 6.80Osc. strength : 3.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-15.6311	107a	-3.0170	1.07
96a	-14.7814	108a	-2.9818	8.43
99a	-13.7425	108a	-2.9818	16.64
99a	-13.7425	109a	-2.3956	1.61
99a	-13.7425	111a	-1.4790	2.68
100a	-13.7139	108a	-2.9818	1.77
101a	-13.4730	107a	-3.0170	1.47
101a	-13.4730	109a	-2.3956	1.85
101a	-13.4730	110a	-2.1216	2.71
101a	-13.4730	111a	-1.4790	3.29

Warning: Σc²_i < 50 %

20 singlet∆E (eV): 6.85Osc. strength : 6.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8580	107a	-3.0170	7.56
87a	-15.8580	109a	-2.3956	1.02
88a	-15.8485	107a	-3.0170	1.17
89a	-15.8095	107a	-3.0170	6.01
91a	-15.6311	107a	-3.0170	14.73
91a	-15.6311	109a	-2.3956	1.3
94a	-15.2096	107a	-3.0170	8.14
96a	-14.7814	107a	-3.0170	3.36
104a	-12.7790	107a	-3.0170	1.03
105a	-12.3747	107a	-3.0170	1.35

Warning: Σc²_i < 50 %

21 singlet∆E (eV): 6.86Osc. strength : 6.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
76a	-16.7674	107a	-3.0170	1.05
88a	-15.8485	107a	-3.0170	1.94
89a	-15.8095	107a	-3.0170	2.7
91a	-15.6311	107a	-3.0170	47.67
91a	-15.6311	109a	-2.3956	4.75
93a	-15.3776	107a	-3.0170	2.07
94a	-15.2096	107a	-3.0170	5.44
101a	-13.4730	107a	-3.0170	1.14
104a	-12.7790	107a	-3.0170	2.14
105a	-12.3747	107a	-3.0170	3.44

22 singlet∆E (eV): 6.87Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8580	107a	-3.0170	8.24
87a	-15.8580	109a	-2.3956	1.24
93a	-15.3776	107a	-3.0170	3.37
99a	-13.7425	108a	-2.9818	2.27
99a	-13.7425	110a	-2.1216	4.49
101a	-13.4730	109a	-2.3956	5.35
101a	-13.4730	110a	-2.1216	4.26
102a	-13.1253	110a	-2.1216	1.42
103a	-12.8752	109a	-2.3956	1.66
103a	-12.8752	110a	-2.1216	4.57

Warning: Σc²_i < 50 %

23 singlet∆E (eV): 6.94Osc. strength : 3.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8580	107a	-3.0170	8.13
87a	-15.8580	109a	-2.3956	1.09
88a	-15.8485	107a	-3.0170	3.96
89a	-15.8095	107a	-3.0170	3.05
91a	-15.6311	107a	-3.0170	2.98
93a	-15.3776	107a	-3.0170	1.24
94a	-15.2096	107a	-3.0170	2.31
96a	-14.7814	108a	-2.9818	3.09
98a	-13.9346	107a	-3.0170	2.14
99a	-13.7425	107a	-3.0170	1.33

Warning: Σc²_i < 50 %

24 singlet∆E (eV): 6.98Osc. strength : 1.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8580	107a	-3.0170	18.43
87a	-15.8580	109a	-2.3956	2.15
88a	-15.8485	107a	-3.0170	5.21
89a	-15.8095	107a	-3.0170	10.59
89a	-15.8095	109a	-2.3956	1.32
91a	-15.6311	107a	-3.0170	2.11
92a	-15.4071	107a	-3.0170	1.12
93a	-15.3776	107a	-3.0170	13.34
96a	-14.7814	108a	-2.9818	3.73
101a	-13.4730	108a	-2.9818	1.71

25 singlet∆E (eV): 7.03Osc. strength : 3.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8580	107a	-3.0170	1.65
89a	-15.8095	107a	-3.0170	3.02
93a	-15.3776	107a	-3.0170	1.15
94a	-15.2096	108a	-2.9818	1.15
98a	-13.9346	107a	-3.0170	3.61
98a	-13.9346	108a	-2.9818	10.04
98a	-13.9346	109a	-2.3956	7.7
98a	-13.9346	111a	-1.4790	1.12
99a	-13.7425	108a	-2.9818	1.41
101a	-13.4730	108a	-2.9818	15.26

Warning: Σc²_i < 50 %

Final results


Total Energy	-1341.37663676	Eh
Nuclear Repulsion	2997.80338669	Eh
Dispersion correction	-0.034137323	Eh

Report data

This HTML file

Title:	/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_54
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255173
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O5Ag
Calculation type:	Single point
Method:	( TDDFT 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