/Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto

JOB |

Atomic coordinates [Å]

57
/Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_14
C	0.937174	-0.583920	1.050204
C	2.006610	0.384377	0.855542
C	1.728856	1.777777	1.112385
C	0.302434	2.225373	1.366258
C	-0.616713	1.191995	1.981847
C	-0.081997	-0.237965	2.165230
C	-0.323917	2.768231	0.056164
H	-1.325223	3.122518	0.293225
H	0.263438	3.641746	-0.239220
H	0.348283	3.065799	2.060324
C	3.279048	0.025869	0.395630
C	3.723380	-1.338577	0.003999
H	4.673372	-1.515282	0.512540
H	3.004489	-2.085515	0.326479
O	4.203568	0.924711	0.277740
O	2.581230	2.660097	1.000154
O	-1.718642	1.496348	2.360144
O	0.805392	-1.618557	0.424593
O	0.711809	-0.199973	3.338477
H	0.149078	-0.034305	4.099113
C	-1.199235	-1.280244	2.264969
H	-0.732071	-2.261785	2.264834
H	-1.677257	-1.144382	3.237866
C	3.953326	-1.453326	-1.519778
H	4.753744	-0.756229	-1.780132
C	4.413990	-2.867655	-1.851135
H	3.637736	-3.597021	-1.608265
H	5.312781	-3.135697	-1.294751
H	4.639410	-2.961515	-2.913626
C	2.710724	-1.076276	-2.323045
H	2.897536	-1.199055	-3.390110
H	2.429499	-0.032170	-2.160212
H	1.862789	-1.706182	-2.046778
C	-0.322932	1.825048	-1.123459
H	0.629224	1.343575	-1.338109
C	-1.259598	1.766019	-2.115780
C	-2.535514	2.561920	-2.102476
H	-2.856654	2.853235	-1.105160
H	-2.383575	3.475155	-2.683733
H	-3.344797	2.014440	-2.585286
C	-0.933060	1.096874	-3.427753
H	-1.752819	0.472624	-3.785874
H	-0.021878	0.501669	-3.377613
H	-0.785031	1.872877	-4.182940
C	-2.312359	-1.193896	1.244055
H	-3.052785	-0.426487	1.454759
C	-2.645688	-2.122996	0.301324
C	-3.989438	-2.058635	-0.380520
H	-4.517901	-1.126765	-0.182562
H	-3.907406	-2.207122	-1.458216
H	-4.606243	-2.878835	-0.005244
C	-1.863180	-3.376996	0.044042
H	-1.877819	-3.633866	-1.015465
H	-2.352196	-4.200683	0.570938
H	-0.831897	-3.309248	0.374692
H	3.817369	1.810429	0.548145
Ag	-1.552397	-0.133704	-0.674692

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	1.549735
C1	C2	1.455742
C1	O18	1.216236
C2	C3	1.443842
C2	C11	1.399695
C3	C4	1.516401
C3	O16	1.231920
C4	C7	1.550276
C4	C5	1.513820
C4	H10	1.090938
C5	C6	1.537640
C5	O17	1.204154
C6	C21	1.531181
C6	O19	1.417067
C7	C34	1.510333
C7	H9	1.093282
C7	H8	1.088270
C11	C12	1.487454
C11	O15	1.294817
C12	C24	1.545296
C12	H13	1.091936
C12	H14	1.085686
O15	H56	1.003377
O19	H20	0.960562
C21	C45	1.512867
C21	H23	1.092471
C21	H22	1.087044
C24	C30	1.526913
C24	C26	1.523921
C24	H25	1.092885
C26	H27	1.092488
C26	H28	1.090520
C26	H29	1.090189
C30	H32	1.093508
C30	H33	1.091833
C30	H31	1.090230
C34	Ag57	2.355777
C34	C36	1.365844
C34	H35	1.088344
C36	Ag57	2.402377
C36	C41	1.508528
C36	C37	1.503861
C37	H39	1.093135
C37	H40	1.089853
C37	H38	1.087490
C41	H44	1.092886
C41	H42	1.090845
C41	H43	1.089512
C45	Ag57	2.320159
C45	C47	1.364946
C45	H46	1.086988
C47	C48	1.508217
C47	C52	1.500343
C48	H51	1.092707
C48	H50	1.090966
C48	H49	1.089423
C52	H54	1.093259
C52	H53	1.090299
C52	H55	1.085110

Total SCF energy

	Value	Units
Total Energy	-1341.37633762	Eh
Nuclear Repulsion	3131.69188495	Eh
Electronic Energy	-4473.06822257	Eh
One Electron Energy	-8093.31770745	Eh
Two Electron Energy	3620.24948487	Eh
Potential Energy	-2586.67839436	Eh
Kinetic Energy	1245.30205674	Eh
Virial Ratio	2.07714938
Dispersion correction	-0.038101801	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	104.68322	-106.64375	-1.96053
y	-4.30758	3.92558	-0.38200
z	24.50132	-25.71709	-1.21577
μ [Debye]			5.94352

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	-49.295371	0.00	0	0.0000
1	singlet	-49.154569	3.83	30902	323.603	1.35E-03	-7.47E-02	2.24E-02	9.16E-02	1.20E-01
2	singlet	-49.139732	4.24	34159	292.755	4.74E-03	-1.69E-01	-1.04E-01	7.78E-02	2.13E-01
3	singlet	-49.131482	4.46	35969	278.018	1.45E-03	6.46E-02	-4.39E-02	8.50E-02	1.15E-01
4	singlet	-49.116251	4.87	39312	254.377	2.26E-01	1.32	-1.89E-01	-3.31E-01	1.37
5	singlet	-49.101509	5.28	42548	235.034	1.09E-01	-3.58E-01	8.42E-01	1.12E-01	9.22E-01
6	singlet	-49.090460	5.58	44973	222.360	3.55E-02	-2.86E-01	-2.85E-01	-3.11E-01	5.10E-01
7	singlet	-49.089570	5.60	45168	221.399	3.32E-02	-2.89E-01	-3.69E-01	-1.48E-01	4.92E-01
8	singlet	-49.083794	5.76	46436	215.354	7.52E-02	-2.28E-01	-4.36E-03	-6.93E-01	7.30E-01
9	singlet	-49.080562	5.85	47145	212.114	7.39E-02	-5.10E-01	-2.94E-01	-4.10E-01	7.18E-01
10	singlet	-49.074735	6.00	48424	206.512	2.88E-02	3.94E-01	1.62E-01	1.20E-01	4.43E-01
11	singlet	-49.073704	6.03	48650	205.551	3.71E-02	3.21E-01	-1.89E-01	3.34E-01	5.01E-01
12	singlet	-49.070825	6.11	49282	202.917	5.83E-03	-1.37E-01	4.47E-03	1.41E-01	1.97E-01
13	singlet	-49.068644	6.17	49761	200.964	2.54E-02	-9.05E-02	-2.29E-01	3.28E-01	4.10E-01
14	singlet	-49.066214	6.24	50294	198.834	1.79E-01	3.22E-01	1.00	-2.40E-01	1.08
15	singlet	-49.063509	6.31	50888	196.514	1.01E-02	-2.25E-01	-1.11E-01	5.24E-02	2.56E-01
16	singlet	-49.058666	6.44	51951	192.493	1.36E-02	-2.50E-02	-2.28E-01	1.84E-01	2.94E-01
17	singlet	-49.055834	6.52	52572	190.217	1.70E-03	-9.21E-02	-2.51E-02	-3.94E-02	1.03E-01
18	singlet	-49.052340	6.61	53339	187.483	3.68E-02	-2.79E-01	-2.89E-01	-2.56E-01	4.76E-01
19	singlet	-49.051267	6.64	53574	186.658	1.33E-02	2.06E-01	1.90E-01	5.26E-02	2.86E-01
20	singlet	-49.047525	6.74	54396	183.840	2.49E-02	1.80E-01	3.30E-01	9.45E-02	3.88E-01
21	singlet	-49.046319	6.78	54660	182.950	4.21E-02	1.14E-01	4.23E-01	2.46E-01	5.03E-01
22	singlet	-49.042962	6.87	55397	180.517	5.17E-02	4.58E-01	6.37E-02	3.05E-01	5.54E-01
23	singlet	-49.042052	6.89	55597	179.868	3.65E-02	-2.25E-01	1.59E-01	-3.73E-01	4.65E-01
24	singlet	-49.039216	6.97	56219	177.877	3.79E-02	9.10E-02	1.29E-01	4.44E-01	4.71E-01
25	singlet	-49.038590	6.99	56357	177.443	1.10E-02	1.66E-01	-1.10E-01	1.58E-01	2.54E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.83Osc. strength : 1.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6256	109a	-2.5202	1.07
101a	-13.6256	112a	-1.7242	4.98
103a	-13.0661	107a	-3.3432	3.77
104a	-12.8775	112a	-1.7242	3.28
105a	-12.5075	107a	-3.3432	46.99
105a	-12.5075	108a	-2.8185	5.41
105a	-12.5075	109a	-2.5202	2.46
105a	-12.5075	110a	-2.1402	6.5
105a	-12.5075	111a	-1.8753	1.04
105a	-12.5075	112a	-1.7242	4.16

2 singlet∆E (eV): 4.24Osc. strength : 4.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-14.0904	107a	-3.3432	2.12
101a	-13.6256	107a	-3.3432	14.15
101a	-13.6256	108a	-2.8185	1.68
101a	-13.6256	110a	-2.1402	4.09
103a	-13.0661	107a	-3.3432	2.61
103a	-13.0661	112a	-1.7242	1.99
104a	-12.8775	107a	-3.3432	22.02
104a	-12.8775	108a	-2.8185	1.74
104a	-12.8775	110a	-2.1402	5.37
105a	-12.5075	107a	-3.3432	3.65

3 singlet∆E (eV): 4.46Osc. strength : 1.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-13.0661	107a	-3.3432	2.96
103a	-13.0661	108a	-2.8185	17.45
103a	-13.0661	109a	-2.5202	22.75
103a	-13.0661	110a	-2.1402	11.16
105a	-12.5075	108a	-2.8185	10.1
105a	-12.5075	109a	-2.5202	15.01
105a	-12.5075	110a	-2.1402	7.58

4 singlet∆E (eV): 4.87Osc. strength : 2.26E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6256	107a	-3.3432	1.38
104a	-12.8775	107a	-3.3432	1.26
105a	-12.5075	107a	-3.3432	3.93
105a	-12.5075	108a	-2.8185	1.44
106a	-12.3747	107a	-3.3432	55.04
106a	-12.3747	108a	-2.8185	16.35
106a	-12.3747	109a	-2.5202	10.89
106a	-12.3747	110a	-2.1402	1.09
106a	-12.3747	112a	-1.7242	2.84

5 singlet∆E (eV): 5.28Osc. strength : 1.09E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-13.0661	107a	-3.3432	5.17
103a	-13.0661	110a	-2.1402	1.02
105a	-12.5075	109a	-2.5202	1.98
105a	-12.5075	110a	-2.1402	1.15
106a	-12.3747	107a	-3.3432	7.94
106a	-12.3747	108a	-2.8185	17.98
106a	-12.3747	109a	-2.5202	24.82
106a	-12.3747	110a	-2.1402	28.36
106a	-12.3747	112a	-1.7242	4.19

6 singlet∆E (eV): 5.58Osc. strength : 3.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6256	107a	-3.3432	3.99
101a	-13.6256	108a	-2.8185	1.15
102a	-13.4230	107a	-3.3432	7.3
102a	-13.4230	108a	-2.8185	1.7
103a	-13.0661	107a	-3.3432	16.12
103a	-13.0661	108a	-2.8185	3.02
103a	-13.0661	110a	-2.1402	3.66
103a	-13.0661	112a	-1.7242	1.06
104a	-12.8775	107a	-3.3432	38.19
104a	-12.8775	108a	-2.8185	6.85

7 singlet∆E (eV): 5.60Osc. strength : 3.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6256	107a	-3.3432	2.86
103a	-13.0661	107a	-3.3432	34.68
103a	-13.0661	108a	-2.8185	3.66
103a	-13.0661	110a	-2.1402	3.14
104a	-12.8775	107a	-3.3432	13.85
104a	-12.8775	108a	-2.8185	2.4
105a	-12.5075	107a	-3.3432	8.06
105a	-12.5075	108a	-2.8185	1.32
105a	-12.5075	110a	-2.1402	4.5
105a	-12.5075	112a	-1.7242	7.53

8 singlet∆E (eV): 5.76Osc. strength : 7.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6258	107a	-3.3432	1.75
101a	-13.6256	108a	-2.8185	1.12
102a	-13.4230	107a	-3.3432	17.25
102a	-13.4230	108a	-2.8185	19.59
102a	-13.4230	109a	-2.5202	3.42
103a	-13.0661	107a	-3.3432	5.32
103a	-13.0661	108a	-2.8185	3.01
104a	-12.8775	107a	-3.3432	9.37
104a	-12.8775	108a	-2.8185	8.16
104a	-12.8775	109a	-2.5202	5.28

9 singlet∆E (eV): 5.85Osc. strength : 7.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6256	108a	-2.8185	1.84
101a	-13.6256	109a	-2.5202	1.77
102a	-13.4230	107a	-3.3432	29.87
102a	-13.4230	109a	-2.5202	1.86
103a	-13.0661	107a	-3.3432	1.97
103a	-13.0661	110a	-2.1402	1.29
104a	-12.8775	108a	-2.8185	28.52
104a	-12.8775	109a	-2.5202	12.13
105a	-12.5075	107a	-3.3432	2.29
105a	-12.5075	108a	-2.8185	1.03

10 singlet∆E (eV): 6.00Osc. strength : 2.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6256	107a	-3.3432	4.24
101a	-13.6256	108a	-2.8185	2.16
102a	-13.4230	108a	-2.8185	12.29
102a	-13.4230	109a	-2.5202	3.41
102a	-13.4230	110a	-2.1402	1.46
103a	-13.0661	107a	-3.3432	2.51
103a	-13.0661	108a	-2.8185	4.43
103a	-13.0661	109a	-2.5202	14.27
103a	-13.0661	110a	-2.1402	5.12
104a	-12.8775	108a	-2.8185	5.74

11 singlet∆E (eV): 6.03Osc. strength : 3.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6258	107a	-3.3432	1.96
102a	-13.4230	107a	-3.3432	11.95
102a	-13.4230	108a	-2.8185	6.69
102a	-13.4230	109a	-2.5202	12.68
102a	-13.4230	110a	-2.1402	1.44
103a	-13.0661	108a	-2.8185	3.75
104a	-12.8775	108a	-2.8185	3.02
104a	-12.8775	109a	-2.5202	3.44
105a	-12.5075	107a	-3.3432	2.06
105a	-12.5075	108a	-2.8185	10

12 singlet∆E (eV): 6.11Osc. strength : 5.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6258	107a	-3.3432	2.31
101a	-13.6256	107a	-3.3432	1.2
101a	-13.6256	108a	-2.8185	2.71
101a	-13.6256	110a	-2.1402	1.59
101a	-13.6256	112a	-1.7242	3.71
102a	-13.4230	107a	-3.3432	1.65
102a	-13.4230	108a	-2.8185	4.03
102a	-13.4230	109a	-2.5202	2.5
103a	-13.0661	107a	-3.3432	1.14
103a	-13.0661	108a	-2.8185	1.84

Warning: Σc²_i < 50 %

13 singlet∆E (eV): 6.17Osc. strength : 2.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.4230	107a	-3.3432	7.89
102a	-13.4230	109a	-2.5202	1.97
103a	-13.0661	108a	-2.8185	1.04
103a	-13.0661	109a	-2.5202	2.78
105a	-12.5075	108a	-2.8185	15.26
105a	-12.5075	109a	-2.5202	8.49
105a	-12.5075	110a	-2.1402	2.85
105a	-12.5075	111a	-1.8753	1.5
106a	-12.3747	107a	-3.3432	7.51
106a	-12.3747	109a	-2.5202	10.36

14 singlet∆E (eV): 6.24Osc. strength : 1.79E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6258	107a	-3.3432	5.21
100a	-14.0904	107a	-3.3432	1.11
101a	-13.6256	107a	-3.3432	17.39
101a	-13.6256	108a	-2.8185	1.3
101a	-13.6256	109a	-2.5202	4.52
102a	-13.4230	107a	-3.3432	1.75
102a	-13.4230	108a	-2.8185	3.21
102a	-13.4230	109a	-2.5202	1.97
102a	-13.4230	111a	-1.8753	1.72
104a	-12.8775	107a	-3.3432	1.24

Warning: Σc²_i < 50 %

15 singlet∆E (eV): 6.31Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6258	107a	-3.3432	8.4
97a	-14.6258	110a	-2.1402	1.18
101a	-13.6256	107a	-3.3432	2.42
101a	-13.6256	109a	-2.5202	7.24
101a	-13.6256	112a	-1.7242	1.42
102a	-13.4230	107a	-3.3432	2.36
102a	-13.4230	108a	-2.8185	3.74
102a	-13.4230	109a	-2.5202	4.42
103a	-13.0661	109a	-2.5202	5.38
103a	-13.0661	112a	-1.7242	2.02

Warning: Σc²_i < 50 %

16 singlet∆E (eV): 6.44Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6258	107a	-3.3432	1.74
101a	-13.6256	107a	-3.3432	7.28
101a	-13.6256	108a	-2.8185	1.26
103a	-13.0661	112a	-1.7242	2.06
104a	-12.8775	108a	-2.8185	3.06
105a	-12.5075	108a	-2.8185	1.16
105a	-12.5075	109a	-2.5202	2.63
106a	-12.3747	107a	-3.3432	5.12
106a	-12.3747	108a	-2.8185	39.52
106a	-12.3747	109a	-2.5202	7.95

17 singlet∆E (eV): 6.52Osc. strength : 1.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6256	107a	-3.3432	1.63
101a	-13.6256	108a	-2.8185	12.83
101a	-13.6256	109a	-2.5202	1.83
101a	-13.6256	110a	-2.1402	6.26
103a	-13.0661	110a	-2.1402	1.25
104a	-12.8775	108a	-2.8185	12.76
104a	-12.8775	109a	-2.5202	17.01
104a	-12.8775	110a	-2.1402	1.29
104a	-12.8775	111a	-1.8753	1.06
104a	-12.8775	112a	-1.7242	6.22

18 singlet∆E (eV): 6.61Osc. strength : 3.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6258	107a	-3.3432	2.77
101a	-13.6256	107a	-3.3432	23.33
101a	-13.6256	109a	-2.5202	2.57
102a	-13.4230	109a	-2.5202	1.36
102a	-13.4230	110a	-2.1402	2.28
104a	-12.8775	109a	-2.5202	2.19
104a	-12.8775	110a	-2.1402	22.8
104a	-12.8775	111a	-1.8753	7.34
104a	-12.8775	112a	-1.7242	2.05
105a	-12.5075	108a	-2.8185	1.03

19 singlet∆E (eV): 6.64Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.3387	107a	-3.3432	1.77
98a	-14.3387	108a	-2.8185	1
101a	-13.6256	110a	-2.1402	1.49
103a	-13.0661	107a	-3.3432	3.4
103a	-13.0661	109a	-2.5202	7.61
103a	-13.0661	110a	-2.1402	2.02
103a	-13.0661	111a	-1.8753	3.05
103a	-13.0661	112a	-1.7242	35.32
104a	-12.8775	108a	-2.8185	2.01
104a	-12.8775	109a	-2.5202	3.83

20 singlet∆E (eV): 6.74Osc. strength : 2.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6256	109a	-2.5202	5.8
101a	-13.6256	110a	-2.1402	3.79
101a	-13.6256	111a	-1.8753	5.24
102a	-13.4230	111a	-1.8753	3.66
102a	-13.4230	112a	-1.7242	1.2
103a	-13.0661	109a	-2.5202	3.41
103a	-13.0661	110a	-2.1402	3.75
104a	-12.8775	109a	-2.5202	2.43
104a	-12.8775	110a	-2.1402	1.21
104a	-12.8775	111a	-1.8753	2.33

Warning: Σc²_i < 50 %

21 singlet∆E (eV): 6.78Osc. strength : 4.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6258	107a	-3.3432	34.15
97a	-14.6258	108a	-2.8185	1.25
97a	-14.6258	109a	-2.5202	2.42
97a	-14.6258	110a	-2.1402	1.99
97a	-14.6258	112a	-1.7242	2.49
100a	-14.0904	107a	-3.3432	1.21
101a	-13.6256	107a	-3.3432	1.07
101a	-13.6256	109a	-2.5202	1.05
101a	-13.6256	112a	-1.7242	1.11
103a	-13.0661	107a	-3.3432	1.35

Warning: Σc²_i < 50 %

22 singlet∆E (eV): 6.87Osc. strength : 5.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6256	107a	-3.3432	1.38
101a	-13.6256	108a	-2.8185	2.13
101a	-13.6256	109a	-2.5202	1.96
102a	-13.4230	107a	-3.3432	1.92
102a	-13.4230	108a	-2.8185	1.8
102a	-13.4230	109a	-2.5202	1.58
102a	-13.4230	110a	-2.1402	3.42
102a	-13.4230	111a	-1.8753	10.2
103a	-13.0661	111a	-1.8753	3.71
104a	-12.8775	111a	-1.8753	1.26

Warning: Σc²_i < 50 %

23 singlet∆E (eV): 6.89Osc. strength : 3.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.6256	108a	-2.8185	1.16
101a	-13.6256	109a	-2.5202	1.99
102a	-13.4230	107a	-3.3432	3.95
102a	-13.4230	108a	-2.8185	8.84
102a	-13.4230	109a	-2.5202	2.31
102a	-13.4230	110a	-2.1402	6.44
102a	-13.4230	111a	-1.8753	15.05
103a	-13.0661	108a	-2.8185	1.37
103a	-13.0661	110a	-2.1402	2.53
104a	-12.8775	109a	-2.5202	1

Warning: Σc²_i < 50 %

24 singlet∆E (eV): 6.97Osc. strength : 3.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6258	107a	-3.3432	1.73
100a	-14.0904	107a	-3.3432	7.13
100a	-14.0904	108a	-2.8185	4.41
100a	-14.0904	109a	-2.5202	4.01
101a	-13.6256	107a	-3.3432	4.08
101a	-13.6256	111a	-1.8753	1.19
101a	-13.6256	112a	-1.7242	2.88
104a	-12.8775	108a	-2.8185	2.77
104a	-12.8775	109a	-2.5202	1.77
104a	-12.8775	110a	-2.1402	8.3

Warning: Σc²_i < 50 %

25 singlet∆E (eV): 6.99Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.9063	107a	-3.3432	1.05
102a	-13.4230	107a	-3.3432	1.56
102a	-13.4230	109a	-2.5202	3.04
102a	-13.4230	110a	-2.1402	2.53
102a	-13.4230	111a	-1.8753	5.87
103a	-13.0661	108a	-2.8185	6.81
103a	-13.0661	110a	-2.1402	6.45
103a	-13.0661	111a	-1.8753	1.95
103a	-13.0661	112a	-1.7242	1.17
104a	-12.8775	110a	-2.1402	1.78

Warning: Σc²_i < 50 %

Final results


Total Energy	-1341.37633762	Eh
Final Single Point Energy	-1341.27363769
Nuclear Repulsion	3131.69188495	Eh
Dispersion correction	-0.038101801	Eh

Report data

This HTML file

Title:	/Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255032
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