/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto

JOB |

Atomic coordinates [Å]

57
/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_70
C	-1.952665	-0.965434	-0.187002
C	-2.649369	0.305167	-0.406922
C	-1.961116	1.566256	-0.187418
C	-0.610812	1.607521	0.520530
C	-0.143309	0.230922	0.895542
C	-0.396606	-0.843933	-0.155505
C	0.435581	2.389588	-0.307741
H	0.400763	2.060990	-1.342052
H	0.128491	3.437927	-0.298528
H	-0.778989	2.141595	1.458936
C	-3.980184	0.353721	-0.861070
C	-4.887323	-0.802707	-1.088276
H	-5.390366	-0.616097	-2.039163
H	-4.328613	-1.730833	-1.148843
O	-4.538553	1.491966	-1.120158
O	-2.457225	2.656297	-0.473721
O	0.329911	-0.020813	1.976528
O	-2.444603	-2.064218	-0.093175
O	0.029212	-0.310691	-1.406651
H	-0.385096	-0.800566	-2.120242
C	0.308570	-2.152473	0.173792
H	0.120762	-2.399281	1.215551
H	-0.153318	-2.944960	-0.418458
C	-5.962987	-0.914367	0.018912
H	-6.521047	0.025799	0.024078
C	-6.922099	-2.044195	-0.337289
H	-7.388038	-1.884419	-1.310521
H	-7.716843	-2.120525	0.405019
H	-6.399653	-3.003055	-0.365170
C	-5.351405	-1.125975	1.400139
H	-6.136387	-1.198146	2.152983
H	-4.696744	-0.301942	1.692010
H	-4.766260	-2.046381	1.430698
C	1.833272	2.308334	0.250090
H	1.914675	2.418940	1.330104
C	2.993104	2.377803	-0.465080
C	4.302240	2.664192	0.227856
H	5.110003	2.033042	-0.144824
H	4.591172	3.695302	0.009981
H	4.233909	2.558986	1.309846
C	3.033458	2.463137	-1.967154
H	3.102384	3.514698	-2.257048
H	2.152368	2.044223	-2.448007
H	3.919265	1.968750	-2.365459
C	1.787224	-2.135751	-0.144275
H	2.028289	-2.207124	-1.202311
C	2.822979	-2.318304	0.723731
C	4.202002	-2.642570	0.206714
H	4.975348	-2.063461	0.712688
H	4.291513	-2.500331	-0.869676
H	4.412792	-3.692458	0.423933
C	2.650620	-2.458781	2.209417
H	2.660711	-3.522299	2.461908
H	1.725891	-2.023224	2.576499
H	3.486361	-2.004397	2.741969
H	-3.872694	2.220332	-0.943962
Ag	2.597066	0.061641	0.101629

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	1.561113
C1	C2	1.465670
C1	O18	1.207532
C2	C3	1.453348
C2	C11	1.407010
C3	C4	1.525193
C3	O16	1.231374
C4	C7	1.546803
C4	C5	1.501405
C4	H10	1.092760
C5	C6	1.524524
C5	O17	1.206581
C6	C21	1.522494
C6	O19	1.425144
C7	C34	1.507089
C7	H9	1.092430
C7	H8	1.085812
C11	C12	1.487229
C11	O15	1.294026
C12	C24	1.547704
C12	H13	1.091816
C12	H14	1.085008
O15	H56	1.002462
O19	H20	0.959604
C21	C45	1.512569
C21	H23	1.091850
C21	H22	1.086944
C24	C30	1.525319
C24	C26	1.524233
C24	H25	1.093330
C26	H29	1.092309
C26	H27	1.090783
C26	H28	1.090168
C30	H32	1.092154
C30	H33	1.091089
C30	H31	1.090036
C34	Ag57	2.377615
C34	C36	1.364370
C34	H35	1.088710
C36	Ag57	2.417149
C36	C37	1.508647
C36	C41	1.505037
C37	H39	1.092767
C37	H38	1.090744
C37	H40	1.089238
C41	H42	1.092964
C41	H44	1.089825
C41	H43	1.087671
C45	Ag57	2.354749
C45	C47	1.363653
C45	H46	1.087496
C47	C48	1.508032
C47	C52	1.502233
C48	H51	1.092649
C48	H49	1.090615
C48	H50	1.089431
C52	H53	1.093126
C52	H55	1.090202
C52	H54	1.086086

Total SCF energy

	Value	Units
Total Energy	-1341.38102504	Eh
Nuclear Repulsion	3015.44219096	Eh
Electronic Energy	-4356.82321600	Eh
One Electron Energy	-7861.87789992	Eh
Two Electron Energy	3505.05468392	Eh
Potential Energy	-2586.69676722	Eh
Kinetic Energy	1245.31574218	Eh
Virial Ratio	2.07714131
Dispersion correction	-0.034664620	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-180.04955	182.99330	2.94376
y	-12.42402	12.40637	-0.01765
z	-6.08597	5.34738	-0.73859
μ [Debye]			7.71449

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	-49.295543	0.00	0	0.0000
1	singlet	-49.152550	3.89	31383	318.645	1.37E-03	-7.73E-02	-4.59E-02	-7.99E-02	1.20E-01
2	singlet	-49.140331	4.22	34065	293.559	6.39E-04	3.42E-02	-6.03E-02	-3.69E-02	7.86E-02
3	singlet	-49.130071	4.50	36317	275.358	1.01E-03	-4.15E-02	2.23E-02	8.37E-02	9.61E-02
4	singlet	-49.116113	4.88	39380	253.938	3.24E-01	1.61	-9.77E-02	3.23E-01	1.64
5	singlet	-49.100144	5.32	42885	233.184	1.40E-01	-5.10E-01	-9.04E-01	-3.25E-03	1.03
6	singlet	-49.090769	5.57	44943	222.508	8.55E-03	2.06E-01	2.54E-02	1.39E-01	2.50E-01
7	singlet	-49.086579	5.69	45862	218.047	3.84E-02	5.17E-01	4.41E-02	-7.55E-02	5.25E-01
8	singlet	-49.080308	5.86	47239	211.694	2.66E-03	9.94E-02	1.69E-02	9.18E-02	1.36E-01
9	singlet	-49.079392	5.88	47439	210.797	6.58E-02	-5.88E-01	2.30E-01	-2.40E-01	6.76E-01
10	singlet	-49.075581	5.99	48276	207.145	2.70E-02	-2.52E-01	-3.08E-01	-1.60E-01	4.29E-01
11	singlet	-49.074294	6.02	48558	205.940	9.75E-02	7.68E-01	-2.60E-01	5.17E-02	8.13E-01
12	singlet	-49.063672	6.31	50890	196.506	1.23E-01	5.37E-01	5.40E-01	-4.67E-01	8.94E-01
13	singlet	-49.058516	6.45	52021	192.231	1.15E-01	-3.50E-01	-5.81E-01	5.18E-01	8.54E-01
14	singlet	-49.055832	6.52	52610	190.079	4.25E-02	-4.84E-01	1.55E-01	-8.55E-02	5.16E-01
15	singlet	-49.054431	6.56	52918	188.974	1.20E-01	7.39E-01	-4.47E-01	4.02E-02	8.65E-01
16	singlet	-49.050276	6.67	53830	185.773	3.48E-02	-2.33E-01	-2.92E-01	-2.70E-01	4.61E-01
17	singlet	-49.049525	6.69	53995	185.206	1.23E-01	7.92E-01	-1.82E-01	3.06E-01	8.68E-01
18	singlet	-49.046717	6.77	54611	183.116	7.91E-03	1.78E-01	1.25E-01	7.51E-03	2.18E-01
19	singlet	-49.046447	6.78	54670	182.917	8.88E-03	8.44E-02	2.15E-01	-5.53E-03	2.31E-01
20	singlet	-49.044228	6.84	55157	181.302	4.25E-03	5.17E-03	-1.49E-01	5.38E-02	1.59E-01
21	singlet	-49.040954	6.93	55876	178.971	4.46E-03	1.04E-01	-8.05E-02	-9.40E-02	1.62E-01
22	singlet	-49.040021	6.95	56080	178.317	1.21E-02	4.14E-02	-2.02E-01	1.68E-01	2.67E-01
23	singlet	-49.038695	6.99	56372	177.396	3.51E-03	-3.40E-02	9.82E-02	-9.84E-02	1.43E-01
24	singlet	-49.038181	7.00	56484	177.042	7.07E-02	3.47E-01	5.30E-01	-1.01E-01	6.42E-01
25	singlet	-49.035983	7.06	56967	175.543	1.18E-02	-1.34E-01	-1.46E-01	1.69E-01	2.61E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.89Osc. strength : 1.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.7054	112a	-1.3541	2.1
101a	-13.6150	107a	-3.1265	4.41
101a	-13.6150	112a	-1.3541	2.1
103a	-12.9091	107a	-3.1265	8.14
104a	-12.8277	107a	-3.1265	1.31
104a	-12.8277	112a	-1.3541	4.55
105a	-12.4082	107a	-3.1265	48.19
105a	-12.4082	111a	-1.9370	4.04
106a	-12.2148	107a	-3.1265	12.79

2 singlet∆E (eV): 4.22Osc. strength : 6.39E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.9217	107a	-3.1265	1.27
100a	-13.7054	107a	-3.1265	9.73
101a	-13.6150	107a	-3.1265	8.17
101a	-13.6150	112a	-1.3541	1.29
102a	-13.1877	107a	-3.1265	1.77
103a	-12.9091	107a	-3.1265	3.84
103a	-12.9091	112a	-1.3541	2.77
104a	-12.8277	107a	-3.1265	29.59
104a	-12.8277	111a	-1.9370	1.48
105a	-12.4082	107a	-3.1265	2.54

3 singlet∆E (eV): 4.50Osc. strength : 1.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.9217	109a	-2.4143	2.21
101a	-13.6150	109a	-2.4143	1.86
102a	-13.1877	109a	-2.4143	2.69
103a	-12.9091	107a	-3.1265	2.89
103a	-12.9091	108a	-2.7418	2.56
103a	-12.9091	109a	-2.4143	11.34
103a	-12.9091	111a	-1.9370	2.89
104a	-12.8277	107a	-3.1265	2.52
104a	-12.8277	108a	-2.7418	4.24
104a	-12.8277	109a	-2.4143	19.13

4 singlet∆E (eV): 4.88Osc. strength : 3.24E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.8277	107a	-3.1265	1.21
105a	-12.4082	107a	-3.1265	16.72
105a	-12.4082	109a	-2.4143	1.13
106a	-12.2148	107a	-3.1265	58.46
106a	-12.2148	108a	-2.7418	2.58
106a	-12.2148	109a	-2.4143	12.53
106a	-12.2148	110a	-2.0498	2.09

5 singlet∆E (eV): 5.32Osc. strength : 1.40E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.8277	107a	-3.1265	1.16
105a	-12.4082	107a	-3.1265	4.28
105a	-12.4082	108a	-2.7418	2.35
105a	-12.4082	109a	-2.4143	6.43
105a	-12.4082	111a	-1.9370	2.01
106a	-12.2148	107a	-3.1265	7.01
106a	-12.2148	108a	-2.7418	9.8
106a	-12.2148	109a	-2.4143	41.26
106a	-12.2148	111a	-1.9370	17.83
106a	-12.2148	112a	-1.3541	2.3

6 singlet∆E (eV): 5.57Osc. strength : 8.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6150	107a	-3.1265	2.82
102a	-13.1877	107a	-3.1265	1.26
103a	-12.9091	107a	-3.1265	40.05
104a	-12.8277	107a	-3.1265	24.84
104a	-12.8277	111a	-1.9370	1.28
104a	-12.8277	112a	-1.3541	2
105a	-12.4082	107a	-3.1265	3.96
105a	-12.4082	108a	-2.7418	1.34
105a	-12.4082	109a	-2.4143	4.27
105a	-12.4082	111a	-1.9370	2.5

7 singlet∆E (eV): 5.69Osc. strength : 3.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.0954	108a	-2.7418	1.15
102a	-13.1877	107a	-3.1265	1.83
102a	-13.1877	108a	-2.7418	59.12
102a	-13.1877	109a	-2.4143	12.99
102a	-13.1877	111a	-1.9370	1.02
103a	-12.9091	108a	-2.7418	1.79
104a	-12.8277	108a	-2.7418	8.46
104a	-12.8277	109a	-2.4143	3.33

8 singlet∆E (eV): 5.86Osc. strength : 2.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1877	109a	-2.4143	1.69
103a	-12.9091	107a	-3.1265	3.19
103a	-12.9091	109a	-2.4143	9.12
103a	-12.9091	111a	-1.9370	1.89
104a	-12.8277	108a	-2.7418	4.61
104a	-12.8277	109a	-2.4143	11.14
104a	-12.8277	111a	-1.9370	4.78
105a	-12.4082	107a	-3.1265	7.67
105a	-12.4082	108a	-2.7418	7.74
105a	-12.4082	109a	-2.4143	24.52

9 singlet∆E (eV): 5.88Osc. strength : 6.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7614	107a	-3.1265	8.01
101a	-13.6150	107a	-3.1265	2.09
102a	-13.1877	107a	-3.1265	1.87
103a	-12.9091	107a	-3.1265	6.23
104a	-12.8277	107a	-3.1265	17.34
104a	-12.8277	109a	-2.4143	3.7
105a	-12.4082	107a	-3.1265	2.45
105a	-12.4082	109a	-2.4143	4.93
105a	-12.4082	112a	-1.3541	14.33
106a	-12.2148	107a	-3.1265	4.23

10 singlet∆E (eV): 5.99Osc. strength : 2.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.7054	108a	-2.7418	2.84
101a	-13.6150	108a	-2.7418	4.28
102a	-13.1877	107a	-3.1265	15.06
102a	-13.1877	110a	-2.0498	2.79
103a	-12.9091	108a	-2.7418	39.83
103a	-12.9091	109a	-2.4143	2.9
104a	-12.8277	108a	-2.7418	15.97
104a	-12.8277	109a	-2.4143	1.64
104a	-12.8277	110a	-2.0498	1.13
105a	-12.4082	109a	-2.4143	1.94

11 singlet∆E (eV): 6.02Osc. strength : 9.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7614	107a	-3.1265	1.33
101a	-13.6150	108a	-2.7418	1.62
102a	-13.1877	107a	-3.1265	47.9
102a	-13.1877	108a	-2.7418	5.53
102a	-13.1877	109a	-2.4143	5.75
102a	-13.1877	110a	-2.0498	1.12
102a	-13.1877	111a	-1.9370	2.28
103a	-12.9091	108a	-2.7418	12.85
104a	-12.8277	108a	-2.7418	2.09
104a	-12.8277	111a	-1.9370	1.48

12 singlet∆E (eV): 6.31Osc. strength : 1.23E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.7054	107a	-3.1265	7.6
100a	-13.7054	112a	-1.3541	1.42
101a	-13.6150	107a	-3.1265	11.12
101a	-13.6150	109a	-2.4143	1.04
102a	-13.1877	108a	-2.7418	1.04
102a	-13.1877	109a	-2.4143	1.54
102a	-13.1877	110a	-2.0498	9.98
103a	-12.9091	107a	-3.1265	9.89
103a	-12.9091	108a	-2.7418	1.4
103a	-12.9091	109a	-2.4143	6.58

13 singlet∆E (eV): 6.45Osc. strength : 1.15E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7614	107a	-3.1265	2.29
101a	-13.6150	107a	-3.1265	1.07
102a	-13.1877	108a	-2.7418	1.55
102a	-13.1877	109a	-2.4143	5.26
102a	-13.1877	110a	-2.0498	23.1
102a	-13.1877	111a	-1.9370	4.52
103a	-12.9091	107a	-3.1265	3.25
103a	-12.9091	109a	-2.4143	4.96
103a	-12.9091	110a	-2.0498	9.41
103a	-12.9091	111a	-1.9370	4.88

14 singlet∆E (eV): 6.52Osc. strength : 4.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.9217	108a	-2.7418	1.23
100a	-13.7054	107a	-3.1265	1.18
100a	-13.7054	108a	-2.7418	3.58
101a	-13.6150	108a	-2.7418	9.96
101a	-13.6150	109a	-2.4143	1.32
102a	-13.1877	110a	-2.0498	1.02
103a	-12.9091	107a	-3.1265	2.52
103a	-12.9091	108a	-2.7418	3.94
103a	-12.9091	109a	-2.4143	5.51
103a	-12.9091	110a	-2.0498	3.82

Warning: Σc²_i < 50 %

15 singlet∆E (eV): 6.56Osc. strength : 1.20E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.7054	108a	-2.7418	1.48
101a	-13.6150	107a	-3.1265	1.86
101a	-13.6150	108a	-2.7418	4.27
102a	-13.1877	107a	-3.1265	1.83
102a	-13.1877	109a	-2.4143	1.39
102a	-13.1877	111a	-1.9370	6.06
103a	-12.9091	110a	-2.0498	12.69
103a	-12.9091	112a	-1.3541	1.27
104a	-12.8277	108a	-2.7418	2.75
104a	-12.8277	110a	-2.0498	2.84

Warning: Σc²_i < 50 %

16 singlet∆E (eV): 6.67Osc. strength : 3.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.7054	107a	-3.1265	1.11
101a	-13.6150	107a	-3.1265	6.73
101a	-13.6150	109a	-2.4143	3
102a	-13.1877	107a	-3.1265	1.37
102a	-13.1877	110a	-2.0498	10.93
102a	-13.1877	112a	-1.3541	1.13
103a	-12.9091	109a	-2.4143	8.85
103a	-12.9091	110a	-2.0498	4.46
103a	-12.9091	112a	-1.3541	2.23
104a	-12.8277	109a	-2.4143	4.58

Warning: Σc²_i < 50 %

17 singlet∆E (eV): 6.69Osc. strength : 1.23E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7614	107a	-3.1265	1.55
98a	-13.9217	107a	-3.1265	1.27
98a	-13.9217	109a	-2.4143	1.21
100a	-13.7054	109a	-2.4143	1.52
101a	-13.6150	109a	-2.4143	1.15
101a	-13.6150	110a	-2.0498	4
102a	-13.1877	107a	-3.1265	4.1
102a	-13.1877	110a	-2.0498	1.02
102a	-13.1877	111a	-1.9370	7.49
102a	-13.1877	112a	-1.3541	3.98

Warning: Σc²_i < 50 %

18 singlet∆E (eV): 6.77Osc. strength : 7.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7614	107a	-3.1265	6.14
98a	-13.9217	107a	-3.1265	13.44
98a	-13.9217	109a	-2.4143	2.13
99a	-13.8329	107a	-3.1265	1.09
100a	-13.7054	107a	-3.1265	7.13
100a	-13.7054	108a	-2.7418	2.03
100a	-13.7054	109a	-2.4143	6.46
100a	-13.7054	112a	-1.3541	1.31
101a	-13.6150	107a	-3.1265	5.04
102a	-13.1877	109a	-2.4143	1.1

Warning: Σc²_i < 50 %

19 singlet∆E (eV): 6.78Osc. strength : 8.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-15.6346	107a	-3.1265	2.1
91a	-15.6346	109a	-2.4143	1.14
98a	-13.9217	107a	-3.1265	4.34
100a	-13.7054	107a	-3.1265	24.52
100a	-13.7054	109a	-2.4143	2.54
100a	-13.7054	110a	-2.0498	1.75
100a	-13.7054	112a	-1.3541	2.34
101a	-13.6150	107a	-3.1265	9.51
101a	-13.6150	108a	-2.7418	2.19
101a	-13.6150	109a	-2.4143	17.76

20 singlet∆E (eV): 6.84Osc. strength : 4.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7614	107a	-3.1265	9.38
98a	-13.9217	107a	-3.1265	1.47
98a	-13.9217	109a	-2.4143	2.76
99a	-13.8329	107a	-3.1265	1.96
100a	-13.7054	108a	-2.7418	1.13
100a	-13.7054	109a	-2.4143	5.29
101a	-13.6150	107a	-3.1265	4.12
101a	-13.6150	112a	-1.3541	4.59
103a	-12.9091	109a	-2.4143	3.88
103a	-12.9091	110a	-2.0498	3.9

Warning: Σc²_i < 50 %

21 singlet∆E (eV): 6.93Osc. strength : 4.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7614	107a	-3.1265	30.82
97a	-14.7614	111a	-1.9370	1.13
98a	-13.9217	107a	-3.1265	1.34
100a	-13.7054	109a	-2.4143	1.49
101a	-13.6150	107a	-3.1265	3.77
101a	-13.6150	111a	-1.9370	3.3
102a	-13.1877	110a	-2.0498	7.88
102a	-13.1877	111a	-1.9370	1.95
103a	-12.9091	109a	-2.4143	1.89
103a	-12.9091	110a	-2.0498	5.28

22 singlet∆E (eV): 6.95Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-13.9217	107a	-3.1265	1.61
99a	-13.8329	107a	-3.1265	2.42
99a	-13.8329	109a	-2.4143	1.21
100a	-13.7054	107a	-3.1265	1.34
101a	-13.6150	107a	-3.1265	1.65
101a	-13.6150	110a	-2.0498	3.12
101a	-13.6150	111a	-1.9370	1.42
102a	-13.1877	111a	-1.9370	2.48
103a	-12.9091	111a	-1.9370	6.66
103a	-12.9091	112a	-1.3541	1.24

Warning: Σc²_i < 50 %

23 singlet∆E (eV): 6.99Osc. strength : 3.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-15.8135	108a	-2.7418	1.68
92a	-15.3921	108a	-2.7418	1.13
97a	-14.7614	107a	-3.1265	1.37
99a	-13.8329	107a	-3.1265	4.83
99a	-13.8329	109a	-2.4143	2.15
100a	-13.7054	107a	-3.1265	2.87
100a	-13.7054	109a	-2.4143	3.07
100a	-13.7054	110a	-2.0498	1.63
100a	-13.7054	111a	-1.9370	2.38
101a	-13.6150	109a	-2.4143	2.16

Warning: Σc²_i < 50 %

24 singlet∆E (eV): 7.00Osc. strength : 7.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.8860	107a	-3.1265	2.6
97a	-14.7614	107a	-3.1265	6.55
98a	-13.9217	107a	-3.1265	1.43
98a	-13.9217	109a	-2.4143	1.4
99a	-13.8329	107a	-3.1265	33.47
99a	-13.8329	108a	-2.7418	2.91
99a	-13.8329	109a	-2.4143	14.47
99a	-13.8329	110a	-2.0498	2.27
99a	-13.8329	112a	-1.3541	4.16
105a	-12.4082	111a	-1.9370	1.59

25 singlet∆E (eV): 7.06Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-16.0954	108a	-2.7418	1.31
87a	-15.8639	108a	-2.7418	1.57
89a	-15.7567	108a	-2.7418	13.18
89a	-15.7567	109a	-2.4143	2.84
93a	-15.2895	108a	-2.7418	2.66
97a	-14.7614	108a	-2.7418	2.01
99a	-13.8329	107a	-3.1265	1
100a	-13.7054	108a	-2.7418	4.43
101a	-13.6150	108a	-2.7418	1.93
102a	-13.1877	108a	-2.7418	1.28

Warning: Σc²_i < 50 %

Final results


Total Energy	-1341.38102504	Eh
Nuclear Repulsion	3015.44219096	Eh
Dispersion correction	-0.034664620	Eh

Report data

This HTML file

Title:	/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_70
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255160
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