/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto

JOB |

Atomic coordinates [Å]

57
/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_60
C	-2.050787	-0.586440	0.017242
C	-2.529122	0.773507	-0.216944
C	-1.655699	1.916262	-0.025379
C	-0.311870	1.769897	0.677813
C	-0.097269	0.360948	1.159635
C	-0.506910	-0.726794	0.172979
C	0.830836	2.303821	-0.219971
H	0.678118	1.971916	-1.242838
H	0.742417	3.392629	-0.229830
H	-0.368792	2.392816	1.573182
C	-3.837301	1.016641	-0.687542
C	-4.908804	-0.001156	-0.834454
H	-5.656585	0.411810	-1.512791
H	-4.493267	-0.911321	-1.261711
O	-4.199409	2.214484	-1.006599
O	-1.975290	3.060052	-0.354482
O	0.294160	0.104812	2.268639
O	-2.714768	-1.597657	0.015839
O	0.076856	-0.383506	-1.087444
H	-0.383938	-0.852074	-1.787167
C	-0.080511	-2.120466	0.614528
H	-0.606016	-2.360936	1.538320
H	-0.434636	-2.832314	-0.129993
C	-5.576362	-0.349771	0.516976
H	-4.792190	-0.700801	1.191704
C	-6.258989	0.862597	1.141139
H	-5.558707	1.672679	1.351410
H	-6.731877	0.586088	2.083632
H	-7.034959	1.258711	0.482563
C	-6.559696	-1.493830	0.299335
H	-7.035209	-1.774620	1.239296
H	-6.058473	-2.375959	-0.100850
H	-7.349080	-1.204156	-0.398077
C	2.211571	1.951834	0.268867
H	2.358766	2.001715	1.346242
C	3.331328	1.838583	-0.502057
C	4.700965	1.853569	0.129887
H	5.362271	1.103473	-0.305723
H	5.163245	2.824015	-0.066987
H	4.663405	1.714226	1.209354
C	3.317097	1.981095	-2.000740
H	4.081045	1.356555	-2.463698
H	3.559366	3.015584	-2.257421
H	2.353792	1.748559	-2.449416
C	1.402893	-2.275958	0.873050
H	1.709363	-2.082111	1.897048
C	2.325771	-2.849436	0.052296
C	3.682256	-3.244543	0.581881
H	3.717220	-4.333171	0.669501
H	3.883466	-2.824902	1.566567
H	4.487199	-2.965203	-0.099379
C	2.011764	-3.364198	-1.324749
H	2.813147	-3.129642	-2.026108
H	1.077679	-2.980248	-1.724589
H	1.942277	-4.454114	-1.285803
H	-3.422350	2.832515	-0.848863
Ag	2.545035	-0.391203	-0.015146

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	1.558047
C1	C2	1.460515
C1	O18	1.209724
C2	C3	1.451018
C2	C11	1.411350
C3	C4	1.523738
C3	O16	1.232357
C4	C7	1.548182
C4	C5	1.504441
C4	H10	1.092224
C5	C6	1.524624
C5	O17	1.203625
C6	C21	1.522860
C6	O19	1.430837
C7	C34	1.506415
C7	H9	1.092437
C7	H8	1.086159
C11	C12	1.485130
C11	O15	1.291413
C12	C24	1.547103
C12	H13	1.090806
C12	H14	1.087943
O15	H56	1.005318
O19	H20	0.959948
C21	C45	1.513770
C21	H22	1.089666
C21	H23	1.089240
C24	C26	1.524925
C24	C30	1.524200
C24	H25	1.092431
C26	H29	1.092135
C26	H27	1.091257
C26	H28	1.090125
C30	H33	1.092438
C30	H32	1.090653
C30	H31	1.090175
C34	Ag57	2.383628
C34	C36	1.364187
C34	H35	1.088527
C36	Ag57	2.413977
C36	C37	1.508471
C36	C41	1.505511
C37	H39	1.092807
C37	H38	1.090745
C37	H40	1.089071
C41	H43	1.093045
C41	H42	1.089953
C41	H44	1.087814
C45	Ag57	2.376064
C45	C47	1.361697
C45	H46	1.086311
C47	C48	1.508848
C47	C52	1.503274
C48	H49	1.092708
C48	H51	1.090908
C48	H50	1.089124
C52	H55	1.092823
C52	H53	1.090475
C52	H54	1.086188

Total SCF energy

	Value	Units
Total Energy	-1341.38087637	Eh
Nuclear Repulsion	3018.26649264	Eh
Electronic Energy	-4359.64736902	Eh
One Electron Energy	-7867.36119381	Eh
Two Electron Energy	3507.71382480	Eh
Potential Energy	-2586.70815627	Eh
Kinetic Energy	1245.32727990	Eh
Virial Ratio	2.07713121
Dispersion correction	-0.034731076	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-178.53809	181.42178	2.88368
y	18.80528	-19.45967	-0.65439
z	-2.79644	1.71081	-1.08563
μ [Debye]			8.00664

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	-49.295538	0.00	0	0.0000
1	singlet	-49.150896	3.94	31745	315.014	9.01E-04	-7.22E-02	-2.20E-02	-6.03E-02	9.66E-02
2	singlet	-49.138551	4.27	34455	290.240	3.85E-04	-7.68E-03	4.70E-02	3.75E-02	6.06E-02
3	singlet	-49.129692	4.51	36399	274.737	1.32E-03	4.76E-02	-2.43E-02	-9.53E-02	1.09E-01
4	singlet	-49.114000	4.94	39843	250.990	3.34E-01	1.62	-2.79E-01	2.37E-01	1.66
5	singlet	-49.097399	5.39	43486	229.960	1.41E-01	-7.18E-01	-7.29E-01	1.46E-01	1.03
6	singlet	-49.095888	5.43	43818	228.220	7.02E-02	3.67E-01	-5.68E-01	-2.63E-01	7.26E-01
7	singlet	-49.087850	5.65	45582	219.387	1.54E-02	3.06E-01	-8.49E-02	1.02E-01	3.33E-01
8	singlet	-49.084027	5.76	46421	215.422	1.83E-03	-3.50E-02	1.04E-01	2.97E-02	1.14E-01
9	singlet	-49.078052	5.92	47732	209.504	3.51E-03	4.84E-02	2.32E-03	-1.47E-01	1.55E-01
10	singlet	-49.076063	5.97	48169	207.604	2.82E-02	3.02E-01	1.25E-01	-2.92E-01	4.39E-01
11	singlet	-49.074764	6.01	48454	206.384	1.32E-01	8.42E-01	-3.15E-01	-2.99E-01	9.48E-01
12	singlet	-49.068416	6.18	49847	200.615	4.45E-02	-4.10E-01	-3.38E-01	1.05E-01	5.42E-01
13	singlet	-49.062018	6.35	51251	195.119	6.21E-02	3.05E-01	5.52E-01	1.93E-03	6.31E-01
14	singlet	-49.057658	6.47	52208	191.542	1.59E-01	-3.77E-01	9.08E-01	2.01E-01	1.00
15	singlet	-49.056357	6.51	52494	190.500	2.44E-02	-2.14E-02	-3.05E-01	2.44E-01	3.91E-01
16	singlet	-49.051623	6.64	53533	186.803	1.61E-02	2.40E-01	1.87E-01	-7.86E-02	3.15E-01
17	singlet	-49.049387	6.70	54024	185.106	2.83E-03	-7.45E-03	1.30E-01	8.17E-03	1.31E-01
18	singlet	-49.049103	6.71	54086	184.892	1.48E-02	-9.84E-02	1.34E-01	-2.49E-01	3.00E-01
19	singlet	-49.047954	6.74	54338	184.035	3.19E-02	-4.13E-01	-5.12E-02	1.39E-01	4.39E-01
20	singlet	-49.044528	6.83	55090	181.523	4.25E-03	-1.53E-01	-4.07E-02	1.54E-02	1.59E-01
21	singlet	-49.043426	6.86	55332	180.729	6.16E-03	-1.84E-01	-4.53E-02	-2.46E-02	1.91E-01
22	singlet	-49.043004	6.87	55424	180.428	4.98E-03	8.46E-02	3.29E-02	-1.46E-01	1.72E-01
23	singlet	-49.042233	6.89	55594	179.878	6.85E-03	-9.55E-02	-1.63E-01	-6.81E-02	2.01E-01
24	singlet	-49.039695	6.96	56151	178.094	4.65E-02	-4.89E-01	-1.77E-01	3.52E-02	5.22E-01
25	singlet	-49.038550	6.99	56402	177.300	1.01E-02	1.44E-01	1.93E-01	2.67E-02	2.42E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.94Osc. strength : 9.01E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6078	107a	-3.0432	3.72
101a	-13.6078	108a	-3.0196	1.63
101a	-13.6078	111a	-1.4702	4.62
103a	-12.9328	107a	-3.0432	4.97
103a	-12.9328	108a	-3.0196	1.23
104a	-12.8473	107a	-3.0432	3.06
104a	-12.8473	108a	-3.0196	1.36
104a	-12.8473	111a	-1.4702	6.05
105a	-12.4069	107a	-3.0432	40.53
105a	-12.4069	108a	-3.0196	8.65

2 singlet∆E (eV): 4.27Osc. strength : 3.85E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6078	107a	-3.0432	11.99
101a	-13.6078	108a	-3.0196	3.21
101a	-13.6078	110a	-2.1334	1.27
102a	-13.1700	107a	-3.0432	1.4
103a	-12.9328	111a	-1.4702	2.78
104a	-12.8473	107a	-3.0432	25.61
104a	-12.8473	108a	-3.0196	5.69
104a	-12.8473	110a	-2.1334	2.33
105a	-12.4069	107a	-3.0432	4.64
105a	-12.4069	110a	-2.1334	2.07

3 singlet∆E (eV): 4.51Osc. strength : 1.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.0076	109a	-2.4173	1.75
101a	-13.6078	109a	-2.4173	1.27
102a	-13.1700	107a	-3.0432	1.63
102a	-13.1700	109a	-2.4173	5.91
102a	-13.1700	110a	-2.1334	2.18
103a	-12.9328	107a	-3.0432	6.54
103a	-12.9328	109a	-2.4173	17.79
103a	-12.9328	110a	-2.1334	6.93
104a	-12.8473	109a	-2.4173	4.39
104a	-12.8473	110a	-2.1334	1.7

4 singlet∆E (eV): 4.94Osc. strength : 3.34E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
105a	-12.4069	107a	-3.0432	9.16
105a	-12.4069	109a	-2.4173	1.17
106a	-12.2749	107a	-3.0432	61.52
106a	-12.2749	108a	-3.0196	2.69
106a	-12.2749	109a	-2.4173	18.4

5 singlet∆E (eV): 5.39Osc. strength : 1.41E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1700	107a	-3.0432	3.11
102a	-13.1700	108a	-3.0196	9.47
102a	-13.1700	109a	-2.4173	1.15
103a	-12.9328	107a	-3.0432	1.26
103a	-12.9328	108a	-3.0196	4.11
105a	-12.4069	107a	-3.0432	1.06
105a	-12.4069	108a	-3.0196	4.22
105a	-12.4069	109a	-2.4173	2.65
105a	-12.4069	110a	-2.1334	1.84
106a	-12.2749	107a	-3.0432	4.87

Warning: Σc²_i < 50 %

6 singlet∆E (eV): 5.43Osc. strength : 7.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.7682	108a	-3.0196	1.18
102a	-13.1700	107a	-3.0432	12.45
102a	-13.1700	108a	-3.0196	35.46
102a	-13.1700	109a	-2.4173	5.09
103a	-12.9328	107a	-3.0432	2.32
103a	-12.9328	108a	-3.0196	7.19
103a	-12.9328	109a	-2.4173	1.21
104a	-12.8473	108a	-3.0196	4.1
105a	-12.4069	109a	-2.4173	1.4
106a	-12.2749	108a	-3.0196	3.74

7 singlet∆E (eV): 5.65Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6078	107a	-3.0432	1.88
102a	-13.1700	107a	-3.0432	5.03
102a	-13.1700	110a	-2.1334	1.22
102a	-13.1700	111a	-1.4702	1.23
103a	-12.9328	107a	-3.0432	45.09
103a	-12.9328	108a	-3.0196	7.53
103a	-12.9328	110a	-2.1334	1.28
104a	-12.8473	107a	-3.0432	4.68
104a	-12.8473	111a	-1.4702	1.42
105a	-12.4069	107a	-3.0432	2.76

8 singlet∆E (eV): 5.76Osc. strength : 1.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6078	107a	-3.0432	1.69
101a	-13.6078	108a	-3.0196	5.94
101a	-13.6078	109a	-2.4173	1.6
103a	-12.9328	107a	-3.0432	3.77
103a	-12.9328	108a	-3.0196	17.63
104a	-12.8473	107a	-3.0432	15.11
104a	-12.8473	108a	-3.0196	41.75
104a	-12.8473	109a	-2.4173	1.99

9 singlet∆E (eV): 5.92Osc. strength : 3.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1700	107a	-3.0432	1.35
102a	-13.1700	109a	-2.4173	1.06
102a	-13.1700	110a	-2.1334	3.07
102a	-13.1700	111a	-1.4702	1.13
103a	-12.9328	108a	-3.0196	6.38
103a	-12.9328	109a	-2.4173	16.52
103a	-12.9328	110a	-2.1334	5.04
103a	-12.9328	111a	-1.4702	1.09
104a	-12.8473	107a	-3.0432	3.39
104a	-12.8473	109a	-2.4173	3.39

Warning: Σc²_i < 50 %

10 singlet∆E (eV): 5.97Osc. strength : 2.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7739	107a	-3.0432	2.65
97a	-14.7739	108a	-3.0196	1.28
101a	-13.6078	108a	-3.0196	1.04
102a	-13.1700	107a	-3.0432	9.87
102a	-13.1700	108a	-3.0196	7.82
102a	-13.1700	109a	-2.4173	8.12
103a	-12.9328	107a	-3.0432	2.15
103a	-12.9328	110a	-2.1334	2.61
104a	-12.8473	107a	-3.0432	5.68
104a	-12.8473	108a	-3.0196	2.44

Warning: Σc²_i < 50 %

11 singlet∆E (eV): 6.01Osc. strength : 1.32E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7739	107a	-3.0432	1.67
102a	-13.1700	107a	-3.0432	16.39
102a	-13.1700	108a	-3.0196	14.12
102a	-13.1700	109a	-2.4173	8.78
102a	-13.1700	110a	-2.1334	6.19
103a	-12.9328	109a	-2.4173	3.45
103a	-12.9328	110a	-2.1334	2.53
103a	-12.9328	111a	-1.4702	2.21
104a	-12.8473	107a	-3.0432	7.06
104a	-12.8473	108a	-3.0196	8.61

12 singlet∆E (eV): 6.18Osc. strength : 4.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6078	107a	-3.0432	8.68
101a	-13.6078	108a	-3.0196	8
102a	-13.1700	108a	-3.0196	1.54
103a	-12.9328	108a	-3.0196	2.26
103a	-12.9328	110a	-2.1334	2.87
104a	-12.8473	108a	-3.0196	3.82
104a	-12.8473	109a	-2.4173	9.92
104a	-12.8473	110a	-2.1334	1.76
105a	-12.4069	107a	-3.0432	3.21
105a	-12.4069	108a	-3.0196	30.11

13 singlet∆E (eV): 6.35Osc. strength : 6.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6078	107a	-3.0432	6.13
101a	-13.6078	108a	-3.0196	8.3
101a	-13.6078	109a	-2.4173	2.69
101a	-13.6078	110a	-2.1334	1.22
102a	-13.1700	112a	-1.2707	2.52
103a	-12.9328	107a	-3.0432	1.87
103a	-12.9328	109a	-2.4173	4.47
103a	-12.9328	110a	-2.1334	2.37
103a	-12.9328	111a	-1.4702	1.36
104a	-12.8473	107a	-3.0432	4

Warning: Σc²_i < 50 %

14 singlet∆E (eV): 6.47Osc. strength : 1.59E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7739	107a	-3.0432	2.39
101a	-13.6078	111a	-1.4702	1.06
102a	-13.1700	107a	-3.0432	4.15
102a	-13.1700	109a	-2.4173	1.07
102a	-13.1700	110a	-2.1334	10.35
102a	-13.1700	111a	-1.4702	1.94
103a	-12.9328	111a	-1.4702	1.66
104a	-12.8473	107a	-3.0432	2.9
104a	-12.8473	109a	-2.4173	2
104a	-12.8473	110a	-2.1334	23.71

15 singlet∆E (eV): 6.51Osc. strength : 2.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.7739	107a	-3.0432	1.32
101a	-13.6078	107a	-3.0432	1.47
102a	-13.1700	107a	-3.0432	17.8
102a	-13.1700	109a	-2.4173	3.01
102a	-13.1700	110a	-2.1334	23.31
102a	-13.1700	111a	-1.4702	4.76
102a	-13.1700	112a	-1.2707	1.1
103a	-12.9328	107a	-3.0432	1.95
103a	-12.9328	109a	-2.4173	4.36
103a	-12.9328	110a	-2.1334	7.03

16 singlet∆E (eV): 6.64Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-15.8150	108a	-3.0196	1.56
95a	-15.2060	108a	-3.0196	1.96
97a	-14.7739	107a	-3.0432	2.07
97a	-14.7739	108a	-3.0196	2.75
100a	-13.6191	107a	-3.0432	2.51
101a	-13.6078	108a	-3.0196	8.52
101a	-13.6078	109a	-2.4173	5.02
101a	-13.6078	110a	-2.1334	2.4
102a	-13.1700	108a	-3.0196	1.18
103a	-12.9328	107a	-3.0432	1.42

Warning: Σc²_i < 50 %

17 singlet∆E (eV): 6.70Osc. strength : 2.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-15.7345	107a	-3.0432	1.42
100a	-13.6191	107a	-3.0432	46.77
100a	-13.6191	108a	-3.0196	1.94
100a	-13.6191	109a	-2.4173	17.34
100a	-13.6191	111a	-1.4702	5.3
101a	-13.6078	107a	-3.0432	3.08
103a	-12.9328	111a	-1.4702	4.18
104a	-12.8473	109a	-2.4173	1.42
106a	-12.2749	108a	-3.0196	1.4
106a	-12.2749	111a	-1.4702	1.22

18 singlet∆E (eV): 6.71Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-15.8150	108a	-3.0196	1.2
95a	-15.2060	107a	-3.0432	2.34
97a	-14.7739	108a	-3.0196	2.61
98a	-14.0076	107a	-3.0432	1.26
100a	-13.6191	107a	-3.0432	5.41
100a	-13.6191	109a	-2.4173	3.49
101a	-13.6078	107a	-3.0432	3.5
101a	-13.6078	109a	-2.4173	2.69
101a	-13.6078	111a	-1.4702	1.48
102a	-13.1700	109a	-2.4173	2.23

Warning: Σc²_i < 50 %

19 singlet∆E (eV): 6.74Osc. strength : 3.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-15.8779	108a	-3.0196	1.01
88a	-15.8150	107a	-3.0432	1.04
88a	-15.8150	108a	-3.0196	3.07
89a	-15.7682	108a	-3.0196	1.04
92a	-15.4235	108a	-3.0196	2.81
94a	-15.2283	108a	-3.0196	1.22
95a	-15.2060	108a	-3.0196	4.85
97a	-14.7739	108a	-3.0196	4.09
101a	-13.6078	109a	-2.4173	4.85
101a	-13.6078	110a	-2.1334	4.52

Warning: Σc²_i < 50 %

20 singlet∆E (eV): 6.83Osc. strength : 4.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.8995	107a	-3.0432	2.09
97a	-14.7739	107a	-3.0432	7.77
98a	-14.0076	107a	-3.0432	10.05
98a	-14.0076	108a	-3.0196	1.28
98a	-14.0076	109a	-2.4173	2.78
101a	-13.6078	107a	-3.0432	2.07
101a	-13.6078	108a	-3.0196	3.44
101a	-13.6078	110a	-2.1334	4.17
101a	-13.6078	111a	-1.4702	4.34
102a	-13.1700	107a	-3.0432	1.23

Warning: Σc²_i < 50 %

21 singlet∆E (eV): 6.86Osc. strength : 6.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-15.8779	107a	-3.0432	1.16
86a	-15.8779	108a	-3.0196	3.88
87a	-15.8650	108a	-3.0196	2.03
88a	-15.8150	107a	-3.0432	1.2
88a	-15.8150	108a	-3.0196	4.97
91a	-15.6452	107a	-3.0432	3.52
91a	-15.6452	108a	-3.0196	15.97
91a	-15.6452	109a	-2.4173	1.79
94a	-15.2283	108a	-3.0196	1.59
95a	-15.2060	107a	-3.0432	1.33

Warning: Σc²_i < 50 %

22 singlet∆E (eV): 6.87Osc. strength : 4.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8650	107a	-3.0432	1.17
87a	-15.8650	108a	-3.0196	4
88a	-15.8150	108a	-3.0196	1.42
91a	-15.6452	107a	-3.0432	8.97
91a	-15.6452	108a	-3.0196	36.42
91a	-15.6452	109a	-2.4173	4.8
93a	-15.3675	108a	-3.0196	3.92
94a	-15.2283	108a	-3.0196	1.93
95a	-15.2060	108a	-3.0196	3.39
105a	-12.4069	108a	-3.0196	1.5

23 singlet∆E (eV): 6.89Osc. strength : 6.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-15.8779	108a	-3.0196	1.17
87a	-15.8650	108a	-3.0196	3.27
88a	-15.8150	108a	-3.0196	1.01
91a	-15.6452	108a	-3.0196	1.18
93a	-15.3675	108a	-3.0196	1.34
98a	-14.0076	107a	-3.0432	2.64
101a	-13.6078	107a	-3.0432	1.37
101a	-13.6078	109a	-2.4173	5.63
101a	-13.6078	110a	-2.1334	5.93
103a	-12.9328	110a	-2.1334	3.37

Warning: Σc²_i < 50 %

24 singlet∆E (eV): 6.96Osc. strength : 4.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8650	107a	-3.0432	3.72
87a	-15.8650	108a	-3.0196	14.86
87a	-15.8650	109a	-2.4173	2.27
93a	-15.3675	108a	-3.0196	2.24
97a	-14.7739	108a	-3.0196	1.09
101a	-13.6078	107a	-3.0432	6.41
101a	-13.6078	108a	-3.0196	3.34
102a	-13.1700	108a	-3.0196	2.41
103a	-12.9328	108a	-3.0196	6.89
103a	-12.9328	110a	-2.1334	2.06

Warning: Σc²_i < 50 %

25 singlet∆E (eV): 6.99Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-15.8650	107a	-3.0432	3.45
87a	-15.8650	108a	-3.0196	9.31
87a	-15.8650	109a	-2.4173	1.65
88a	-15.8150	107a	-3.0432	2.52
88a	-15.8150	108a	-3.0196	10.23
88a	-15.8150	109a	-2.4173	1.55
91a	-15.6452	108a	-3.0196	1.24
92a	-15.4235	108a	-3.0196	1.07
93a	-15.3675	107a	-3.0432	1.74
93a	-15.3675	108a	-3.0196	6.55

Warning: Σc²_i < 50 %

Final results


Total Energy	-1341.38087637	Eh
Final Single Point Energy	-1341.2709664
Nuclear Repulsion	3018.26649264	Eh
Dispersion correction	-0.034731076	Eh

Report data

This HTML file

Title:	/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_60
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255169
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