/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_77
C	1.197380	-0.782958	1.091950
C	2.168082	0.273168	0.829045
C	1.796883	1.651831	1.020941
C	0.361242	2.045749	1.313712
C	-0.549912	0.949134	1.811043
C	0.045939	-0.439466	2.072020
C	-0.268662	2.722151	0.074701
H	-1.241781	3.112582	0.362972
H	0.361276	3.576278	-0.184985
H	0.403895	2.802112	2.100820
C	3.471778	-0.004423	0.376859
C	4.030530	-1.339318	0.034714
H	5.028379	-1.379693	0.475363
H	3.420300	-2.135014	0.448727
O	4.315742	0.959329	0.205009
O	2.585891	2.586436	0.850280
O	-1.711796	1.182577	2.048140
O	1.246663	-1.907920	0.643189
O	0.698661	-0.318128	3.326209
H	0.042521	-0.215427	4.020348
C	-1.029633	-1.525766	2.087526
H	-0.550630	-2.429251	2.467371
H	-1.797036	-1.227768	2.800415
C	4.166738	-1.520200	-1.495934
H	4.845837	-0.741589	-1.853395
C	4.793816	-2.879336	-1.782478
H	4.144635	-3.687279	-1.437528
H	5.758460	-2.987086	-1.285356
H	4.953146	-3.012591	-2.852821
C	2.834281	-1.367215	-2.225751
H	2.973990	-1.507385	-3.297965
H	2.403887	-0.372584	-2.079604
H	2.110767	-2.104061	-1.873756
C	-0.356950	1.839488	-1.145584
H	0.560696	1.316656	-1.412450
C	-1.335786	1.860394	-2.097771
C	-2.567515	2.718478	-2.000700
H	-2.826356	2.995360	-0.981295
H	-2.395940	3.640099	-2.562846
H	-3.425341	2.227578	-2.460342
C	-1.101194	1.222207	-3.443775
H	-1.966882	0.653163	-3.784780
H	-0.222295	0.578720	-3.452699
H	-0.943953	2.015585	-4.178665
C	-1.647923	-1.891589	0.756519
H	-1.015161	-2.506310	0.123299
C	-2.967597	-1.800798	0.415991
C	-3.496938	-2.560096	-0.774722
H	-2.702834	-2.980114	-1.390728
H	-4.109694	-3.387957	-0.409463
H	-4.151779	-1.946571	-1.395250
C	-4.016697	-1.176855	1.292427
H	-4.505198	-1.968953	1.866261
H	-4.793694	-0.702244	0.692898
H	-3.614341	-0.444786	1.987291
H	3.855505	1.824938	0.434452
Ag	-1.679390	-0.045106	-0.671184

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	1.550594
C1	C2	1.458350
C1	O18	1.212169
C2	C3	1.440599
C2	C11	1.407534
C3	C4	1.517218
C3	O16	1.234968
C4	C7	1.545784
C4	C5	1.510001
C4	H10	1.092448
C5	C6	1.533414
C5	O17	1.208588
C6	C21	1.528772
C6	O19	1.419070
C7	C34	1.508637
C7	H9	1.092608
C7	H8	1.087427
C11	C12	1.487014
C11	O15	1.292527
C12	C24	1.547305
C12	H13	1.091560
C12	H14	1.084859
O15	H56	1.006847
O19	H20	0.960675
C21	C45	1.512511
C21	H22	1.090876
C21	H23	1.089000
C24	C30	1.526918
C24	C26	1.524003
C24	H25	1.093247
C26	H27	1.092336
C26	H28	1.090540
C26	H29	1.090311
C30	H32	1.093567
C30	H33	1.091016
C30	H31	1.090325
C34	Ag57	2.350659
C34	C36	1.365729
C34	H35	1.089332
C36	Ag57	2.405025
C36	C41	1.507993
C36	C37	1.504290
C37	H39	1.093083
C37	H40	1.090009
C37	H38	1.087589
C41	H44	1.092811
C41	H42	1.090647
C41	H43	1.089320
C45	Ag57	2.334272
C45	C47	1.365922
C45	H46	1.085927
C47	Ag57	2.433902
C47	C48	1.508155
C47	C52	1.502683
C48	H50	1.092812
C48	H51	1.091002
C48	H49	1.089256
C52	H53	1.093315
C52	H54	1.090144
C52	H55	1.086578

Total SCF energy

	Value	Units
Total Energy	-1341.37861390	Eh
Nuclear Repulsion	3106.33612807	Eh
Electronic Energy	-4447.71474198	Eh
One Electron Energy	-8042.82803106	Eh
Two Electron Energy	3595.11328909	Eh
Potential Energy	-2586.66876390	Eh
Kinetic Energy	1245.29015000	Eh
Virial Ratio	2.07716151
Dispersion correction	-0.036994391	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	111.38128	-113.75144	-2.37016
y	-7.30334	7.27973	-0.02362
z	26.41988	-27.51569	-1.09581
μ [Debye]			6.63745

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	-49.295455	0.00	0	0.0000
1	singlet	-49.155500	3.81	30716	325.563	1.12E-03	9.13E-02	-4.81E-03	-6.08E-02	1.09E-01
2	singlet	-49.140306	4.22	34051	293.680	2.88E-03	1.06E-01	8.44E-02	-9.76E-02	1.67E-01
3	singlet	-49.131141	4.47	36063	277.299	1.37E-03	5.68E-02	-2.61E-02	9.29E-02	1.12E-01
4	singlet	-49.116744	4.86	39222	254.960	2.46E-01	-1.37	2.61E-01	3.26E-01	1.43
5	singlet	-49.099576	5.33	42990	232.613	1.15E-01	-2.29E-01	9.06E-01	8.90E-02	9.39E-01
6	singlet	-49.092893	5.51	44457	224.939	1.20E-01	-8.37E-01	-2.32E-01	-3.68E-01	9.44E-01
7	singlet	-49.090767	5.57	44924	222.603	3.44E-03	5.37E-02	-3.35E-02	-1.45E-01	1.58E-01
8	singlet	-49.085480	5.71	46084	216.997	9.14E-02	-3.93E-01	1.92E-01	-6.79E-01	8.08E-01
9	singlet	-49.082187	5.80	46807	213.647	2.96E-03	1.43E-01	8.52E-03	-1.08E-02	1.44E-01
10	singlet	-49.080074	5.86	47270	211.551	4.57E-03	9.52E-02	4.00E-02	-1.45E-01	1.78E-01
11	singlet	-49.078266	5.91	47667	209.790	2.34E-02	-3.77E-01	-1.03E-01	9.33E-02	4.02E-01
12	singlet	-49.072350	6.07	48966	204.227	2.74E-02	3.82E-01	1.81E-01	-7.32E-02	4.29E-01
13	singlet	-49.068922	6.16	49718	201.137	6.72E-02	2.32E-01	5.47E-01	-3.02E-01	6.67E-01
14	singlet	-49.067150	6.21	50107	199.576	2.09E-02	1.37E-01	2.32E-01	-2.53E-01	3.70E-01
15	singlet	-49.062927	6.33	51034	195.951	1.12E-01	-5.39E-01	-6.07E-01	2.59E-01	8.52E-01
16	singlet	-49.056302	6.51	52488	190.523	3.31E-03	1.28E-01	-5.15E-02	4.10E-02	1.44E-01
17	singlet	-49.055289	6.54	52710	189.719	2.16E-02	3.41E-01	-3.59E-02	-1.29E-01	3.67E-01
18	singlet	-49.053758	6.58	53046	188.517	1.51E-02	3.05E-01	7.13E-03	-1.65E-02	3.06E-01
19	singlet	-49.051604	6.64	53519	186.852	3.12E-03	9.56E-02	7.82E-02	6.30E-02	1.38E-01
20	singlet	-49.050123	6.68	53844	185.724	1.84E-02	3.16E-01	7.14E-02	8.84E-02	3.36E-01
21	singlet	-49.043725	6.85	55248	181.004	3.04E-03	-5.46E-02	-1.04E-01	-6.57E-02	1.34E-01
22	singlet	-49.042210	6.89	55581	179.921	3.32E-02	3.92E-01	-8.77E-02	1.88E-01	4.44E-01
23	singlet	-49.041564	6.91	55722	179.463	6.15E-03	3.01E-02	1.74E-01	-6.93E-02	1.90E-01
24	singlet	-49.040766	6.93	55898	178.901	1.12E-02	6.56E-02	-4.36E-02	-2.44E-01	2.57E-01
25	singlet	-49.039573	6.96	56159	178.067	1.38E-02	-8.07E-02	-1.36E-01	2.37E-01	2.85E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.81Osc. strength : 1.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5888	107a	-3.4469	3.66
101a	-13.5888	110a	-2.1688	1.79
101a	-13.5888	111a	-1.7265	4.69
103a	-13.0058	107a	-3.4469	2.75
103a	-13.0058	110a	-2.1688	1.01
104a	-12.9175	107a	-3.4469	1.04
104a	-12.9175	111a	-1.7265	5.37
105a	-12.4260	107a	-3.4469	50.21
105a	-12.4260	108a	-2.8282	8
105a	-12.4260	110a	-2.1688	12.69

2 singlet∆E (eV): 4.22Osc. strength : 2.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.9722	107a	-3.4469	1.47
101a	-13.5888	107a	-3.4469	9.6
101a	-13.5888	108a	-2.8282	1.92
101a	-13.5888	110a	-2.1688	3.31
103a	-13.0058	111a	-1.7265	1.32
104a	-12.9175	107a	-3.4469	22.04
104a	-12.9175	108a	-2.8282	4.01
104a	-12.9175	110a	-2.1688	5.12
104a	-12.9175	111a	-1.7265	1.12
105a	-12.4260	107a	-3.4469	2.26

3 singlet∆E (eV): 4.47Osc. strength : 1.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-13.0058	107a	-3.4469	2.36
103a	-13.0058	108a	-2.8282	20.25
103a	-13.0058	109a	-2.4875	23.5
103a	-13.0058	110a	-2.1688	9.37
103a	-13.0058	111a	-1.7265	2.24
104a	-12.9175	108a	-2.8282	1.62
104a	-12.9175	109a	-2.4875	2.17
105a	-12.4260	108a	-2.8282	9.09
105a	-12.4260	109a	-2.4875	11.99
105a	-12.4260	110a	-2.1688	5.93

4 singlet∆E (eV): 4.86Osc. strength : 2.46E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.9175	107a	-3.4469	1.04
106a	-12.3223	107a	-3.4469	47.47
106a	-12.3223	108a	-2.8282	30.78
106a	-12.3223	109a	-2.4875	13.39
106a	-12.3223	111a	-1.7265	1.58

5 singlet∆E (eV): 5.33Osc. strength : 1.15E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-13.0058	107a	-3.4469	4.4
106a	-12.3223	107a	-3.4469	22.02
106a	-12.3223	108a	-2.8282	10.38
106a	-12.3223	109a	-2.4875	27.3
106a	-12.3223	110a	-2.1688	22.92
106a	-12.3223	111a	-1.7265	5.67

6 singlet∆E (eV): 5.51Osc. strength : 1.20E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5888	107a	-3.4469	4.84
102a	-13.4250	107a	-3.4469	28.23
102a	-13.4250	108a	-2.8282	2.89
104a	-12.9175	107a	-3.4469	44.75
104a	-12.9175	108a	-2.8282	1.95
105a	-12.4260	111a	-1.7265	6.49

7 singlet∆E (eV): 5.57Osc. strength : 3.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-13.0058	107a	-3.4469	57.34
103a	-13.0058	108a	-2.8282	5.97
103a	-13.0058	110a	-2.1688	6.09
103a	-13.0058	111a	-1.7265	1.81
104a	-12.9175	108a	-2.8282	1.38
105a	-12.4260	107a	-3.4469	4.54
105a	-12.4260	108a	-2.8282	1.35
105a	-12.4260	109a	-2.4875	2.62
105a	-12.4260	110a	-2.1688	2.62
105a	-12.4260	111a	-1.7265	1.49

8 singlet∆E (eV): 5.71Osc. strength : 9.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6752	107a	-3.4469	1.55
101a	-13.5888	107a	-3.4469	4.3
102a	-13.4250	107a	-3.4469	40.98
102a	-13.4250	108a	-2.8282	7.88
103a	-13.0058	107a	-3.4469	1.98
103a	-13.0058	108a	-2.8282	3.17
104a	-12.9175	107a	-3.4469	15.39
105a	-12.4260	108a	-2.8282	3.08
105a	-12.4260	111a	-1.7265	9.1

9 singlet∆E (eV): 5.80Osc. strength : 2.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5888	107a	-3.4469	1.83
101a	-13.5888	111a	-1.7265	1.55
102a	-13.4250	108a	-2.8282	1.62
103a	-13.0058	107a	-3.4469	3.62
103a	-13.0058	108a	-2.8282	3.02
104a	-12.9175	108a	-2.8282	4.26
104a	-12.9175	109a	-2.4875	6.67
104a	-12.9175	111a	-1.7265	3.68
105a	-12.4260	107a	-3.4469	23.42
105a	-12.4260	108a	-2.8282	19.61

10 singlet∆E (eV): 5.86Osc. strength : 4.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5888	107a	-3.4469	4.28
102a	-13.4250	107a	-3.4469	4.82
102a	-13.4250	109a	-2.4875	1.51
103a	-13.0058	107a	-3.4469	1.59
103a	-13.0058	109a	-2.4875	7.49
103a	-13.0058	110a	-2.1688	8.22
103a	-13.0058	111a	-1.7265	1.04
104a	-12.9175	107a	-3.4469	1.32
104a	-12.9175	108a	-2.8282	13.45
104a	-12.9175	109a	-2.4875	2.67

Warning: Σc²_i < 50 %

11 singlet∆E (eV): 5.91Osc. strength : 2.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5888	108a	-2.8282	1.78
101a	-13.5888	109a	-2.4875	1.3
102a	-13.4250	107a	-3.4469	8
102a	-13.4250	108a	-2.8282	22.92
102a	-13.4250	109a	-2.4875	22.32
102a	-13.4250	110a	-2.1688	2.31
104a	-12.9175	108a	-2.8282	8.41
104a	-12.9175	109a	-2.4875	10.52
104a	-12.9175	111a	-1.7265	1.05
105a	-12.4260	107a	-3.4469	4.47

12 singlet∆E (eV): 6.07Osc. strength : 2.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6752	107a	-3.4469	2.91
101a	-13.5888	107a	-3.4469	3.74
101a	-13.5888	108a	-2.8282	3.62
101a	-13.5888	109a	-2.4875	1.23
102a	-13.4250	108a	-2.8282	4.15
102a	-13.4250	109a	-2.4875	2.64
103a	-13.0058	108a	-2.8282	2.29
104a	-12.9175	108a	-2.8282	6.8
105a	-12.4260	107a	-3.4469	4.16
105a	-12.4260	108a	-2.8282	3.6

Warning: Σc²_i < 50 %

13 singlet∆E (eV): 6.16Osc. strength : 6.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6752	107a	-3.4469	6.89
97a	-14.6752	110a	-2.1688	1.52
101a	-13.5888	108a	-2.8282	2.02
101a	-13.5888	109a	-2.4875	1.89
101a	-13.5888	111a	-1.7265	1.38
102a	-13.4250	108a	-2.8282	6.82
102a	-13.4250	109a	-2.4875	5.91
103a	-13.0058	108a	-2.8282	4.98
103a	-13.0058	109a	-2.4875	1.58
104a	-12.9175	108a	-2.8282	9.14

Warning: Σc²_i < 50 %

14 singlet∆E (eV): 6.21Osc. strength : 2.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.9722	107a	-3.4469	1.89
101a	-13.5888	107a	-3.4469	34.3
101a	-13.5888	109a	-2.4875	2.69
103a	-13.0058	109a	-2.4875	2.07
103a	-13.0058	111a	-1.7265	3.51
104a	-12.9175	108a	-2.8282	2.72
104a	-12.9175	110a	-2.1688	1.6
105a	-12.4260	108a	-2.8282	7.4
105a	-12.4260	109a	-2.4875	11.91
105a	-12.4260	110a	-2.1688	1.17

15 singlet∆E (eV): 6.33Osc. strength : 1.12E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6752	107a	-3.4469	17.01
97a	-14.6752	108a	-2.8282	1.98
97a	-14.6752	110a	-2.1688	3.53
101a	-13.5888	107a	-3.4469	1.08
101a	-13.5888	108a	-2.8282	5.76
101a	-13.5888	109a	-2.4875	3.95
101a	-13.5888	111a	-1.7265	1.07
102a	-13.4250	107a	-3.4469	1.44
102a	-13.4250	108a	-2.8282	3.83
102a	-13.4250	109a	-2.4875	2.6

Warning: Σc²_i < 50 %

16 singlet∆E (eV): 6.51Osc. strength : 3.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5888	107a	-3.4469	5.44
104a	-12.9175	110a	-2.1688	1.95
104a	-12.9175	111a	-1.7265	1.16
105a	-12.4260	108a	-2.8282	6.91
105a	-12.4260	109a	-2.4875	13.67
105a	-12.4260	110a	-2.1688	4.99
105a	-12.4260	111a	-1.7265	2.49
105a	-12.4260	114a	-0.0873	1
106a	-12.3223	107a	-3.4469	3.28
106a	-12.3223	108a	-2.8282	23.24

17 singlet∆E (eV): 6.54Osc. strength : 2.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5888	108a	-2.8282	4.09
101a	-13.5888	110a	-2.1688	1.46
103a	-13.0058	109a	-2.4875	1.14
103a	-13.0058	111a	-1.7265	9.58
104a	-12.9175	108a	-2.8282	1.31
104a	-12.9175	109a	-2.4875	2.34
104a	-12.9175	110a	-2.1688	1.67
104a	-12.9175	111a	-1.7265	7.1
104a	-12.9175	112a	-1.5691	1.53
105a	-12.4260	108a	-2.8282	3.24

Warning: Σc²_i < 50 %

18 singlet∆E (eV): 6.58Osc. strength : 1.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6752	107a	-3.4469	2.78
101a	-13.5888	107a	-3.4469	6.59
102a	-13.4250	110a	-2.1688	2.13
103a	-13.0058	107a	-3.4469	2.24
103a	-13.0058	108a	-2.8282	1.59
103a	-13.0058	109a	-2.4875	3.53
103a	-13.0058	110a	-2.1688	1.13
103a	-13.0058	111a	-1.7265	12.33
104a	-12.9175	108a	-2.8282	4.32
104a	-12.9175	110a	-2.1688	8.07

Warning: Σc²_i < 50 %

19 singlet∆E (eV): 6.64Osc. strength : 3.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6752	107a	-3.4469	2.48
101a	-13.5888	108a	-2.8282	5.54
101a	-13.5888	109a	-2.4875	1.28
101a	-13.5888	110a	-2.1688	2.78
101a	-13.5888	111a	-1.7265	4.04
102a	-13.4250	108a	-2.8282	1.04
103a	-13.0058	107a	-3.4469	2.44
103a	-13.0058	109a	-2.4875	2
103a	-13.0058	110a	-2.1688	2.28
103a	-13.0058	111a	-1.7265	15.54

Warning: Σc²_i < 50 %

20 singlet∆E (eV): 6.68Osc. strength : 1.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6752	107a	-3.4469	4.87
97a	-14.6752	110a	-2.1688	1.76
101a	-13.5888	107a	-3.4469	4.67
101a	-13.5888	108a	-2.8282	1.84
101a	-13.5888	109a	-2.4875	4.55
101a	-13.5888	110a	-2.1688	1.82
102a	-13.4250	109a	-2.4875	1.16
103a	-13.0058	107a	-3.4469	2.23
103a	-13.0058	108a	-2.8282	4.18
103a	-13.0058	109a	-2.4875	3.29

Warning: Σc²_i < 50 %

21 singlet∆E (eV): 6.85Osc. strength : 3.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.6752	107a	-3.4469	10.14
97a	-14.6752	110a	-2.1688	1.08
97a	-14.6752	111a	-1.7265	1.26
101a	-13.5888	108a	-2.8282	3.99
101a	-13.5888	111a	-1.7265	4.3
103a	-13.0058	111a	-1.7265	2.94
104a	-12.9175	108a	-2.8282	3.58
104a	-12.9175	111a	-1.7265	14.4
105a	-12.4260	111a	-1.7265	2.81
106a	-12.3223	108a	-2.8282	3.45

Warning: Σc²_i < 50 %

22 singlet∆E (eV): 6.89Osc. strength : 3.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-16.1311	107a	-3.4469	1.07
88a	-15.9677	107a	-3.4469	1.69
89a	-15.8849	107a	-3.4469	1.65
89a	-15.8849	108a	-2.8282	1.23
91a	-15.7454	107a	-3.4469	1.46
91a	-15.7454	108a	-2.8282	1.11
94a	-15.3502	107a	-3.4469	3.07
94a	-15.3502	108a	-2.8282	1.03
97a	-14.6752	107a	-3.4469	4.77
100a	-13.9722	108a	-2.8282	3.23

Warning: Σc²_i < 50 %

23 singlet∆E (eV): 6.91Osc. strength : 6.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-15.3502	107a	-3.4469	2.06
95a	-15.2357	107a	-3.4469	3.1
96a	-15.1888	107a	-3.4469	2.11
97a	-14.6752	107a	-3.4469	6.84
101a	-13.5888	110a	-2.1688	1.39
101a	-13.5888	111a	-1.7265	2.3
102a	-13.4250	110a	-2.1688	3.21
103a	-13.0058	108a	-2.8282	1.77
103a	-13.0058	110a	-2.1688	1.26
104a	-12.9175	111a	-1.7265	7.47

Warning: Σc²_i < 50 %

24 singlet∆E (eV): 6.93Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.6193	108a	-2.8282	1.18
93a	-15.4991	107a	-3.4469	1.72
93a	-15.4991	108a	-2.8282	1.37
94a	-15.3502	107a	-3.4469	2.84
97a	-14.6752	107a	-3.4469	1.14
100a	-13.9722	107a	-3.4469	21
100a	-13.9722	108a	-2.8282	19.79
100a	-13.9722	109a	-2.4875	14.3
100a	-13.9722	111a	-1.7265	5.05
101a	-13.5888	107a	-3.4469	1.78

25 singlet∆E (eV): 6.96Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.6193	107a	-3.4469	1.73
94a	-15.3502	108a	-2.8282	1.03
95a	-15.2357	107a	-3.4469	3.7
96a	-15.1888	107a	-3.4469	1.67
100a	-13.9722	107a	-3.4469	4.27
100a	-13.9722	108a	-2.8282	6.39
100a	-13.9722	109a	-2.4875	3.15
100a	-13.9722	111a	-1.7265	1.17
102a	-13.4250	107a	-3.4469	1.31
102a	-13.4250	109a	-2.4875	1.65

Warning: Σc²_i < 50 %

Final results


Total Energy	-1341.3786139	Eh
Nuclear Repulsion	3106.33612807	Eh
Dispersion correction	-0.036994391	Eh

Report data

This HTML file

Title:	/Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_77
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255026
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