/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto

JOB |

Atomic coordinates [Å]

57
/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_57
C	-1.929737	-0.867720	-0.280087
C	-2.506761	0.440521	-0.406830
C	-1.694211	1.643394	-0.154120
C	-0.469971	1.514241	0.764533
C	-0.238909	0.089879	1.185684
C	-0.430403	-0.948871	0.078053
C	0.765968	2.176566	0.113371
H	0.799784	1.922285	-0.942213
H	0.609407	3.256472	0.162158
H	-0.719824	2.060127	1.677565
C	-3.851113	0.532556	-0.827852
C	-4.590442	1.813611	-1.013952
H	-4.267691	2.493371	-0.224330
H	-4.181992	2.266032	-1.923953
O	-4.516982	-0.548371	-1.066687
O	-1.955470	2.739631	-0.592056
O	0.004638	-0.232472	2.319343
O	-2.525358	-1.923368	-0.508127
O	0.302272	-0.481302	-1.056794
H	-0.015087	-0.924985	-1.846753
C	0.018377	-2.346010	0.488519
H	-0.615358	-2.681391	1.309239
H	-0.176633	-3.021481	-0.343584
C	-6.123849	1.771622	-1.081457
H	-6.403403	2.828788	-1.117217
C	-6.675611	1.129274	-2.352995
H	-6.216057	1.558023	-3.245607
H	-7.749641	1.304030	-2.422008
H	-6.513944	0.052892	-2.370717
C	-6.753641	1.187542	0.181786
H	-7.833497	1.335653	0.167945
H	-6.367446	1.672428	1.080670
H	-6.572292	0.116005	0.266730
C	2.070670	1.860588	0.795958
H	2.039784	1.823339	1.883492
C	3.305471	1.873412	0.215298
C	4.551231	1.906014	1.065596
H	5.323986	1.235296	0.687795
H	4.971797	2.913920	1.027040
H	4.349716	1.668286	2.109185
C	3.523018	2.149977	-1.248473
H	3.732536	3.215174	-1.376005
H	2.661914	1.909499	-1.868174
H	4.391915	1.612087	-1.627453
C	1.456972	-2.436404	0.951861
H	1.598641	-2.307906	2.021119
C	2.523951	-2.891375	0.238914
C	3.814037	-3.248968	0.934933
H	3.909490	-4.337350	0.951257
H	3.843435	-2.896848	1.965170
H	4.687564	-2.872087	0.401065
C	2.447258	-3.314077	-1.201432
H	3.316378	-2.967313	-1.761375
H	1.549795	-2.967351	-1.705435
H	2.463028	-4.405732	-1.248591
H	-3.920764	-1.337309	-0.910442
Ag	2.595824	-0.425514	0.393203

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	1.543649
C1	C2	1.435449
C1	O18	1.233353
C2	C3	1.473432
C2	C11	1.411741
C3	C4	1.536023
C3	O16	1.209041
C4	C7	1.546037
C4	C5	1.503185
C4	H10	1.092724
C5	C6	1.530529
C5	O17	1.203498
C6	C21	1.523773
C6	O19	1.429444
C7	C34	1.505993
C7	H9	1.092286
C7	H8	1.086306
C11	C12	1.490752
C11	O15	1.291831
C12	C24	1.535466
C12	H14	1.095271
C12	H13	1.090754
O15	H56	1.001155
O19	H20	0.960003
C21	C45	1.514071
C21	H22	1.089808
C21	H23	1.089351
C24	C26	1.527698
C24	C30	1.527603
C24	H25	1.094088
C26	H27	1.091683
C26	H28	1.090341
C26	H29	1.088599
C30	H32	1.091904
C30	H33	1.090089
C30	H31	1.090054
C34	Ag57	2.379971
C34	C36	1.364575
C34	H35	1.088610
C36	Ag57	2.412532
C36	C37	1.508638
C36	C41	1.505470
C37	H39	1.092811
C37	H38	1.090755
C37	H40	1.089129
C41	H42	1.093072
C41	H44	1.089924
C41	H43	1.087823
C45	Ag57	2.377554
C45	C47	1.361520
C45	H46	1.086229
C47	C48	1.508853
C47	C52	1.503049
C48	H49	1.092682
C48	H51	1.090919
C48	H50	1.089147
C52	H55	1.092787
C52	H53	1.090482
C52	H54	1.086130

Total SCF energy

	Value	Units
Total Energy	-1341.37515542	Eh
Nuclear Repulsion	2995.43399077	Eh
Electronic Energy	-4336.80914619	Eh
One Electron Energy	-7821.85717191	Eh
Two Electron Energy	3485.04802572	Eh
Potential Energy	-2586.69409022	Eh
Kinetic Energy	1245.31893480	Eh
Virial Ratio	2.07713383
Dispersion correction	-0.034192543	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-181.86186	184.83906	2.97720
y	32.28933	-32.85528	-0.56595
z	-34.58819	34.08640	-0.50179
μ [Debye]			7.80785

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	-49.295327	0.00	0	0.0000
1	singlet	-49.149570	3.97	31990	312.602	7.69E-04	-6.08E-02	3.31E-03	-6.48E-02	8.89E-02
2	singlet	-49.135087	4.36	35169	284.347	8.31E-04	-6.13E-02	6.10E-02	1.66E-02	8.82E-02
3	singlet	-49.133877	4.39	35434	282.216	1.33E-03	-7.69E-02	5.53E-02	5.81E-02	1.11E-01
4	singlet	-49.118988	4.80	38702	258.388	3.44E-01	-1.51	7.10E-01	-3.57E-01	1.71
5	singlet	-49.104983	5.18	41776	239.376	6.31E-03	-1.85E-01	-2.07E-02	-1.21E-01	2.23E-01
6	singlet	-49.095823	5.43	43786	228.386	9.60E-02	8.29E-01	-6.52E-02	-1.73E-01	8.49E-01
7	singlet	-49.087206	5.66	45677	218.930	1.28E-01	7.21E-01	6.08E-01	1.85E-01	9.62E-01
8	singlet	-49.083524	5.76	46485	215.124	1.64E-02	2.49E-01	2.23E-01	6.75E-02	3.41E-01
9	singlet	-49.076307	5.96	48069	208.035	1.03E-01	8.14E-01	9.27E-02	-1.97E-01	8.43E-01
10	singlet	-49.072557	6.06	48892	204.533	6.94E-02	5.31E-01	-4.05E-01	-1.44E-01	6.84E-01
11	singlet	-49.069237	6.15	49621	201.530	8.73E-03	1.21E-02	-2.22E-01	-9.10E-02	2.40E-01
12	singlet	-49.068065	6.18	49878	200.491	3.43E-02	2.26E-01	4.13E-01	-6.95E-02	4.75E-01
13	singlet	-49.063588	6.31	50861	196.617	2.66E-02	2.12E-01	-3.56E-01	-1.63E-02	4.15E-01
14	singlet	-49.059288	6.42	51805	193.035	1.49E-01	-7.22E-02	9.70E-01	6.16E-02	9.75E-01
15	singlet	-49.056783	6.49	52354	191.008	2.79E-02	-2.32E-01	-6.48E-02	3.42E-01	4.19E-01
16	singlet	-49.054986	6.54	52749	189.581	9.74E-03	-1.73E-01	7.26E-02	-1.59E-01	2.46E-01
17	singlet	-49.048648	6.71	54140	184.709	3.46E-02	-4.07E-01	8.76E-02	1.92E-01	4.59E-01
18	singlet	-49.045652	6.79	54797	182.493	1.16E-02	1.60E-01	2.01E-01	6.29E-02	2.64E-01
19	singlet	-49.044981	6.81	54944	182.004	2.30E-02	-1.58E-01	-2.90E-01	-1.68E-01	3.71E-01
20	singlet	-49.043918	6.84	55178	181.234	2.36E-02	-1.46E-01	3.46E-01	3.13E-03	3.75E-01
21	singlet	-49.042431	6.88	55504	180.169	9.61E-03	9.22E-02	-2.04E-01	-8.25E-02	2.38E-01
22	singlet	-49.042317	6.88	55529	180.087	4.77E-03	-7.16E-02	7.61E-02	-1.31E-01	1.68E-01
23	singlet	-49.041582	6.90	55691	179.566	1.60E-03	8.09E-02	5.02E-02	-2.08E-02	9.75E-02
24	singlet	-49.040562	6.93	55914	178.847	2.89E-02	-3.40E-01	2.24E-01	-6.09E-02	4.12E-01
25	singlet	-49.039545	6.96	56137	178.136	3.86E-03	-1.47E-01	-1.76E-02	-2.63E-02	1.50E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.97Osc. strength : 7.69E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.7450	107a	-3.1368	1.75
99a	-13.7450	111a	-1.5630	3.4
101a	-13.4586	107a	-3.1368	7.42
101a	-13.4586	110a	-1.9362	1.08
101a	-13.4586	111a	-1.5630	1.54
103a	-12.8598	107a	-3.1368	1.86
103a	-12.8598	109a	-2.3197	1.04
103a	-12.8598	110a	-1.9362	1.13
103a	-12.8598	111a	-1.5630	3.61
104a	-12.8163	107a	-3.1368	24.36

Warning: Σc²_i < 50 %

2 singlet∆E (eV): 4.36Osc. strength : 8.31E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.9034	110a	-1.9362	1.16
102a	-13.1423	110a	-1.9362	1.26
104a	-12.8163	110a	-1.9362	3.64
104a	-12.8163	111a	-1.5630	1.9
105a	-12.3047	107a	-3.1368	1.07
105a	-12.3047	108a	-2.9999	1.7
105a	-12.3047	109a	-2.3197	5.36
105a	-12.3047	110a	-1.9362	23.09
105a	-12.3047	111a	-1.5630	9.72
106a	-12.2494	108a	-2.9999	1.53

3 singlet∆E (eV): 4.39Osc. strength : 1.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.7450	107a	-3.1368	17.56
100a	-13.6876	107a	-3.1368	1.53
101a	-13.4586	111a	-1.5630	1.05
103a	-12.8598	107a	-3.1368	34.25
104a	-12.8163	107a	-3.1368	6.94
104a	-12.8163	109a	-2.3197	3.71
104a	-12.8163	110a	-1.9362	1.01
104a	-12.8163	111a	-1.5630	7.33
105a	-12.3047	107a	-3.1368	1.25
105a	-12.3047	111a	-1.5630	4.18

4 singlet∆E (eV): 4.80Osc. strength : 3.44E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
105a	-12.3047	107a	-3.1368	34.27
105a	-12.3047	109a	-2.3197	2.82
106a	-12.2494	107a	-3.1368	52.06
106a	-12.2494	109a	-2.3197	3.81

5 singlet∆E (eV): 5.18Osc. strength : 6.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.9034	107a	-3.1368	1.14
101a	-13.4586	107a	-3.1368	2.52
102a	-13.1423	107a	-3.1368	2.04
104a	-12.8163	107a	-3.1368	32.41
105a	-12.3047	107a	-3.1368	31.2
105a	-12.3047	111a	-1.5630	1.41
106a	-12.2494	107a	-3.1368	18.52

6 singlet∆E (eV): 5.43Osc. strength : 9.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-15.7576	108a	-2.9999	1.72
102a	-13.1423	107a	-3.1368	2.77
102a	-13.1423	108a	-2.9999	67.92
102a	-13.1423	109a	-2.3197	7.07
104a	-12.8163	108a	-2.9999	6.18
105a	-12.3047	108a	-2.9999	1.71
106a	-12.2494	108a	-2.9999	2.17

7 singlet∆E (eV): 5.66Osc. strength : 1.28E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1423	108a	-2.9999	1.5
103a	-12.8598	108a	-2.9999	7.35
104a	-12.8163	108a	-2.9999	2.66
105a	-12.3047	108a	-2.9999	4.5
105a	-12.3047	109a	-2.3197	7.48
105a	-12.3047	110a	-1.9362	22.14
105a	-12.3047	111a	-1.5630	1.86
106a	-12.2494	107a	-3.1368	1.67
106a	-12.2494	108a	-2.9999	2.24
106a	-12.2494	109a	-2.3197	5.05

8 singlet∆E (eV): 5.76Osc. strength : 1.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.7450	108a	-2.9999	2.79
101a	-13.4586	108a	-2.9999	3.94
103a	-12.8598	107a	-3.1368	2.34
103a	-12.8598	108a	-2.9999	46.69
103a	-12.8598	109a	-2.3197	1.09
104a	-12.8163	108a	-2.9999	20.32
105a	-12.3047	109a	-2.3197	2.93
105a	-12.3047	110a	-1.9362	3.32
106a	-12.2494	110a	-1.9362	4.14

9 singlet∆E (eV): 5.96Osc. strength : 1.03E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.8258	107a	-3.1368	1.41
102a	-13.1423	107a	-3.1368	27.79
102a	-13.1423	108a	-2.9999	5
102a	-13.1423	109a	-2.3197	20.86
103a	-12.8598	107a	-3.1368	5.77
104a	-12.8163	107a	-3.1368	3.85
104a	-12.8163	109a	-2.3197	2.23
105a	-12.3047	108a	-2.9999	1.86
105a	-12.3047	109a	-2.3197	2.4
105a	-12.3047	111a	-1.5630	2.86

10 singlet∆E (eV): 6.06Osc. strength : 6.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.8258	107a	-3.1368	4.4
101a	-13.4586	107a	-3.1368	4.28
101a	-13.4586	108a	-2.9999	1.39
102a	-13.1423	107a	-3.1368	11.49
102a	-13.1423	108a	-2.9999	2.75
102a	-13.1423	109a	-2.3197	6.99
102a	-13.1423	110a	-1.9362	1.03
103a	-12.8598	107a	-3.1368	17.49
103a	-12.8598	108a	-2.9999	3.16
103a	-12.8598	109a	-2.3197	4.6

11 singlet∆E (eV): 6.15Osc. strength : 8.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.0595	107a	-3.1368	1.07
99a	-13.7450	107a	-3.1368	4.31
101a	-13.4586	107a	-3.1368	1.19
101a	-13.4586	108a	-2.9999	2.11
101a	-13.4586	109a	-2.3197	1.53
101a	-13.4586	111a	-1.5630	1.43
102a	-13.1423	109a	-2.3197	3.12
103a	-12.8598	107a	-3.1368	8.78
103a	-12.8598	110a	-1.9362	8.2
104a	-12.8163	108a	-2.9999	7.78

Warning: Σc²_i < 50 %

12 singlet∆E (eV): 6.18Osc. strength : 3.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.7450	108a	-2.9999	4.96
101a	-13.4586	107a	-3.1368	8.3
101a	-13.4586	108a	-2.9999	6.42
102a	-13.1423	107a	-3.1368	1.96
102a	-13.1423	108a	-2.9999	1.3
103a	-12.8598	108a	-2.9999	1.01
103a	-12.8598	109a	-2.3197	13.25
103a	-12.8598	110a	-1.9362	2
104a	-12.8163	108a	-2.9999	3.16
104a	-12.8163	110a	-1.9362	9.54

13 singlet∆E (eV): 6.31Osc. strength : 2.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.7450	111a	-1.5630	1.05
103a	-12.8598	107a	-3.1368	1.29
103a	-12.8598	111a	-1.5630	1.67
104a	-12.8163	107a	-3.1368	1.59
105a	-12.3047	107a	-3.1368	1.36
105a	-12.3047	108a	-2.9999	3.72
105a	-12.3047	109a	-2.3197	5.67
105a	-12.3047	111a	-1.5630	32.53
106a	-12.2494	107a	-3.1368	3.47
106a	-12.2494	109a	-2.3197	4.85

14 singlet∆E (eV): 6.42Osc. strength : 1.49E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.8258	107a	-3.1368	1.66
99a	-13.7450	107a	-3.1368	5.32
99a	-13.7450	109a	-2.3197	2.48
101a	-13.4586	107a	-3.1368	1.75
101a	-13.4586	108a	-2.9999	1.28
101a	-13.4586	109a	-2.3197	2.27
102a	-13.1423	110a	-1.9362	1.54
102a	-13.1423	112a	-1.2631	4.27
103a	-12.8598	109a	-2.3197	20.93
103a	-12.8598	110a	-1.9362	7.04

Warning: Σc²_i < 50 %

15 singlet∆E (eV): 6.49Osc. strength : 2.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1423	107a	-3.1368	23.11
102a	-13.1423	109a	-2.3197	23.78
102a	-13.1423	110a	-1.9362	19.7
102a	-13.1423	111a	-1.5630	4.85
103a	-12.8598	107a	-3.1368	1.4
104a	-12.8163	111a	-1.5630	4.48
105a	-12.3047	111a	-1.5630	2.81
106a	-12.2494	110a	-1.9362	1.31

16 singlet∆E (eV): 6.54Osc. strength : 9.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.8258	107a	-3.1368	5.31
98a	-13.9034	107a	-3.1368	2.39
98a	-13.9034	111a	-1.5630	1.66
101a	-13.4586	108a	-2.9999	1.4
101a	-13.4586	109a	-2.3197	1.2
101a	-13.4586	111a	-1.5630	3.95
102a	-13.1423	107a	-3.1368	5.85
102a	-13.1423	110a	-1.9362	1.58
102a	-13.1423	111a	-1.5630	4.75
103a	-12.8598	107a	-3.1368	3.89

Warning: Σc²_i < 50 %

17 singlet∆E (eV): 6.71Osc. strength : 3.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8879	108a	-2.9999	2.22
88a	-15.8603	108a	-2.9999	1.17
89a	-15.8030	108a	-2.9999	10.07
89a	-15.8030	109a	-2.3197	1.67
90a	-15.7576	108a	-2.9999	1.78
91a	-15.6434	108a	-2.9999	2.35
92a	-15.4307	108a	-2.9999	1.92
94a	-15.1847	108a	-2.9999	14.1
96a	-14.8258	108a	-2.9999	11.55
99a	-13.7450	108a	-2.9999	2.22

Warning: Σc²_i < 50 %

18 singlet∆E (eV): 6.79Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.8258	107a	-3.1368	2.11
98a	-13.9034	107a	-3.1368	1.34
99a	-13.7450	107a	-3.1368	15.62
99a	-13.7450	108a	-2.9999	1
99a	-13.7450	109a	-2.3197	2.35
99a	-13.7450	111a	-1.5630	3.89
101a	-13.4586	107a	-3.1368	4.85
101a	-13.4586	108a	-2.9999	1.93
101a	-13.4586	110a	-1.9362	1.52
101a	-13.4586	111a	-1.5630	1.56

Warning: Σc²_i < 50 %

19 singlet∆E (eV): 6.81Osc. strength : 2.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-15.6434	108a	-2.9999	1.25
94a	-15.1847	107a	-3.1368	1.88
99a	-13.7450	107a	-3.1368	1.64
99a	-13.7450	108a	-2.9999	3.17
99a	-13.7450	109a	-2.3197	4.05
99a	-13.7450	110a	-1.9362	3.8
99a	-13.7450	111a	-1.5630	8.86
101a	-13.4586	107a	-3.1368	6.42
101a	-13.4586	108a	-2.9999	1.64
103a	-12.8598	107a	-3.1368	1.2

Warning: Σc²_i < 50 %

20 singlet∆E (eV): 6.84Osc. strength : 2.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-15.6434	108a	-2.9999	2.48
96a	-14.8258	107a	-3.1368	1.95
99a	-13.7450	110a	-1.9362	1.7
101a	-13.4586	107a	-3.1368	11.88
101a	-13.4586	108a	-2.9999	2.71
101a	-13.4586	109a	-2.3197	7.45
102a	-13.1423	108a	-2.9999	2.62
102a	-13.1423	112a	-1.2631	1.59
103a	-12.8598	108a	-2.9999	1.37
103a	-12.8598	110a	-1.9362	1.9

Warning: Σc²_i < 50 %

21 singlet∆E (eV): 6.88Osc. strength : 9.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8879	108a	-2.9999	1.47
89a	-15.8030	108a	-2.9999	2.64
91a	-15.6434	108a	-2.9999	21.85
91a	-15.6434	109a	-2.3197	2.26
94a	-15.1847	108a	-2.9999	1.65
96a	-14.8258	108a	-2.9999	1.66
99a	-13.7450	107a	-3.1368	3.47
99a	-13.7450	109a	-2.3197	1.21
100a	-13.6876	107a	-3.1368	1.12
101a	-13.4586	107a	-3.1368	3.01

Warning: Σc²_i < 50 %

22 singlet∆E (eV): 6.88Osc. strength : 4.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-15.8603	108a	-2.9999	9.43
88a	-15.8603	109a	-2.3197	1.88
89a	-15.8030	108a	-2.9999	6.21
91a	-15.6434	108a	-2.9999	26.36
91a	-15.6434	109a	-2.3197	2.62
93a	-15.2954	108a	-2.9999	4.64
94a	-15.1847	108a	-2.9999	9.72
101a	-13.4586	107a	-3.1368	2.62
101a	-13.4586	110a	-1.9362	1.12
104a	-12.8163	110a	-1.9362	3.27

23 singlet∆E (eV): 6.90Osc. strength : 1.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8879	108a	-2.9999	1.13
88a	-15.8603	108a	-2.9999	1.71
91a	-15.6434	108a	-2.9999	13.27
91a	-15.6434	109a	-2.3197	1.08
96a	-14.8258	107a	-3.1368	1.41
99a	-13.7450	109a	-2.3197	6.2
100a	-13.6876	109a	-2.3197	1.12
101a	-13.4586	107a	-3.1368	7.97
101a	-13.4586	109a	-2.3197	1.89
101a	-13.4586	110a	-1.9362	3.91

Warning: Σc²_i < 50 %

24 singlet∆E (eV): 6.93Osc. strength : 2.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-15.8603	108a	-2.9999	4.13
91a	-15.6434	108a	-2.9999	2.97
98a	-13.9034	107a	-3.1368	22.78
98a	-13.9034	108a	-2.9999	1.11
98a	-13.9034	109a	-2.3197	6.79
98a	-13.9034	110a	-1.9362	4.71
99a	-13.7450	107a	-3.1368	2.67
100a	-13.6876	107a	-3.1368	9.29
100a	-13.6876	109a	-2.3197	1.97
100a	-13.6876	110a	-1.9362	1.03

25 singlet∆E (eV): 6.96Osc. strength : 3.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-15.8603	108a	-2.9999	24.07
88a	-15.8603	109a	-2.3197	3.09
89a	-15.8030	108a	-2.9999	1.8
90a	-15.7576	108a	-2.9999	1.89
91a	-15.6434	108a	-2.9999	1.6
92a	-15.4307	108a	-2.9999	2.85
93a	-15.2954	108a	-2.9999	4.18
98a	-13.9034	107a	-3.1368	12.88
98a	-13.9034	109a	-2.3197	4.24
98a	-13.9034	110a	-1.9362	4.58

Final results


Total Energy	-1341.37515542	Eh
Final Single Point Energy	-1341.26359104
Nuclear Repulsion	2995.43399077	Eh
Dispersion correction	-0.034192543	Eh

Report data

This HTML file

Title:	/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_57
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255171
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