/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_8
C	2.171197	0.121906	-1.634219
C	1.905381	-0.950652	-0.698490
C	0.528955	-1.401835	-0.511376
C	-0.381757	-1.288139	-1.738437
C	-0.281446	0.070990	-2.393201
C	0.993354	0.905600	-2.219644
C	-1.820195	-1.756067	-1.496718
H	-2.265078	-1.974222	-2.468684
H	-1.779108	-2.691049	-0.943911
H	0.079649	-1.959710	-2.476689
C	2.982273	-1.482629	0.023678
C	2.909169	-2.522446	1.086240
H	1.926910	-2.983792	1.108743
H	3.654552	-3.279389	0.833140
O	4.187361	-1.074403	-0.213040
O	0.081317	-1.869214	0.519673
O	-1.172200	0.521822	-3.066723
O	3.301802	0.531747	-1.875186
O	1.378244	1.395287	-3.467103
H	0.581874	1.634643	-3.950983
C	0.695293	2.118036	-1.285975
H	1.588374	2.744936	-1.368265
H	-0.122459	2.667766	-1.751739
C	3.249498	-1.945963	2.479012
H	4.280864	-1.587051	2.439416
C	2.348172	-0.771147	2.850557
H	1.296169	-1.063385	2.818443
H	2.493392	0.074078	2.172247
H	2.576747	-0.419638	3.856953
C	3.161354	-3.057687	3.517401
H	2.140753	-3.439864	3.593740
H	3.454715	-2.690492	4.501073
H	3.815410	-3.893067	3.265302
C	-2.751295	-0.773402	-0.821988
H	-3.132456	0.009673	-1.472879
C	-3.375658	-0.927819	0.382784
C	-3.136298	-2.087917	1.306502
H	-3.215957	-1.776860	2.348424
H	-3.921370	-2.830671	1.142256
H	-2.169926	-2.559795	1.155584
C	-4.548981	-0.052615	0.746679
H	-4.674433	0.787499	0.064690
H	-4.480262	0.318924	1.770073
H	-5.457456	-0.658199	0.701526
C	0.446294	1.875491	0.181297
H	1.128404	1.185546	0.672640
C	-0.306210	2.660462	1.008821
C	-1.116574	3.834012	0.532325
H	-0.523118	4.742561	0.664527
H	-2.018548	3.958633	1.131138
H	-1.397926	3.773764	-0.516381
C	-0.139602	2.560386	2.504720
H	-1.097527	2.579272	3.026203
H	0.415658	3.436274	2.849582
H	0.416608	1.672782	2.804291
H	4.147250	-0.371277	-0.929549
Ag	-1.525672	0.658713	0.523696

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	1.531082
C1	C2	1.447974
C1	O18	1.226500
C2	C3	1.460523
C2	C11	1.401507
C3	C4	1.532319
C3	O16	1.217327
C4	C7	1.531825
C4	C5	1.511956
C4	H10	1.099509
C5	C6	1.533562
C5	O17	1.204294
C6	C21	1.559031
C6	O19	1.394305
C7	C34	1.512560
C7	H8	1.090977
C7	H9	1.086957
C11	C12	1.488490
C11	O15	1.294187
C12	C24	1.545306
C12	H14	1.092071
C12	H13	1.085440
O15	H56	1.004679
O19	H20	0.962100
C21	C45	1.507885
C21	H22	1.094244
C21	H23	1.089889
C24	C26	1.526639
C24	C30	1.523795
C24	H25	1.092750
C26	H28	1.093434
C26	H27	1.092312
C26	H29	1.090247
C30	H31	1.092480
C30	H33	1.090506
C30	H32	1.090185
C34	Ag57	2.316025
C34	C36	1.365705
C34	H35	1.087267
C36	Ag57	2.441186
C36	C41	1.508340
C36	C37	1.502124
C37	H39	1.093160
C37	H38	1.090277
C37	H40	1.085965
C41	H44	1.092748
C41	H43	1.090916
C41	H42	1.089329
C45	Ag57	2.342314
C45	C47	1.366469
C45	H46	1.087528
C47	Ag57	2.393623
C47	C52	1.508472
C47	C48	1.503648
C48	H49	1.093219
C48	H50	1.089800
C48	H51	1.087462
C52	H54	1.092897
C52	H53	1.090835
C52	H55	1.089474

Total SCF energy

	Value	Units
Total Energy	-1341.37720861	Eh
Nuclear Repulsion	3118.04340007	Eh
Electronic Energy	-4459.42060868	Eh
One Electron Energy	-8065.71731101	Eh
Two Electron Energy	3606.29670233	Eh
Potential Energy	-2586.66568015	Eh
Kinetic Energy	1245.28847154	Eh
Virial Ratio	2.07716183
Dispersion correction	-0.037765295	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	98.57508	-100.65931	-2.08423
y	-47.74067	48.17017	0.42951
z	-9.27496	10.76045	1.48549
μ [Debye]			6.59652

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	-49.295403	0.00	0	0.0000
1	singlet	-49.140702	4.21	33953	294.530	3.72E-04	3.99E-02	-1.14E-02	4.34E-02	6.01E-02
2	singlet	-49.135640	4.35	35064	285.197	2.47E-03	-2.28E-02	1.46E-01	3.56E-02	1.52E-01
3	singlet	-49.133979	4.39	35428	282.263	3.65E-03	-1.83E-01	1.81E-02	-1.83E-03	1.84E-01
4	singlet	-49.111488	5.00	40365	247.745	2.63E-01	-1.07	7.03E-01	-7.05E-01	1.46
5	singlet	-49.098804	5.35	43148	231.761	5.62E-02	-3.52E-01	-5.21E-01	1.81E-01	6.54E-01
6	singlet	-49.088438	5.63	45423	220.153	6.34E-02	4.60E-01	-2.39E-02	-4.97E-01	6.78E-01
7	singlet	-49.086112	5.70	45934	217.707	2.30E-02	-3.44E-01	9.72E-02	1.92E-01	4.06E-01
8	singlet	-49.084614	5.74	46263	216.159	7.61E-02	-3.06E-01	3.89E-01	5.44E-01	7.36E-01
9	singlet	-49.080542	5.85	47156	212.063	6.09E-02	-4.27E-01	-1.40E-01	4.71E-01	6.52E-01
10	singlet	-49.077175	5.94	47895	208.791	3.73E-02	-4.85E-01	8.79E-02	1.14E-01	5.06E-01
11	singlet	-49.074419	6.01	48500	206.187	4.94E-02	-5.78E-01	2.43E-02	2.75E-02	5.79E-01
12	singlet	-49.071106	6.10	49227	203.141	1.77E-02	1.63E-01	-2.34E-02	-3.02E-01	3.44E-01
13	singlet	-49.068276	6.18	49848	200.610	2.56E-02	2.16E-01	3.03E-01	1.73E-01	4.11E-01
14	singlet	-49.064956	6.27	50577	197.720	8.46E-02	-1.02E-01	-6.51E-01	-3.40E-01	7.42E-01
15	singlet	-49.062298	6.34	51160	195.466	3.17E-02	3.84E-01	2.13E-01	-1.05E-01	4.52E-01
16	singlet	-49.059917	6.41	51683	193.489	7.55E-02	-4.15E-01	-5.14E-01	2.10E-01	6.93E-01
17	singlet	-49.056997	6.49	52324	191.119	6.34E-02	3.90E-01	4.91E-01	-6.95E-02	6.32E-01
18	singlet	-49.052174	6.62	53382	187.329	1.64E-03	6.13E-02	-5.91E-02	5.39E-02	1.00E-01
19	singlet	-49.047403	6.75	54430	183.726	1.20E-02	1.54E-01	1.81E-01	1.27E-01	2.70E-01
20	singlet	-49.045831	6.79	54775	182.568	7.44E-02	-3.58E-01	-8.75E-02	5.57E-01	6.68E-01
21	singlet	-49.043599	6.85	55264	180.950	1.05E-02	-1.40E-01	6.75E-02	1.96E-01	2.50E-01
22	singlet	-49.042807	6.87	55438	180.383	2.90E-03	-9.80E-02	2.41E-02	-8.38E-02	1.31E-01
23	singlet	-49.039800	6.96	56098	178.261	6.65E-02	5.26E-01	-2.69E-01	-2.02E-01	6.25E-01
24	singlet	-49.038148	7.00	56461	177.116	3.37E-03	-1.08E-01	-2.71E-02	8.46E-02	1.40E-01
25	singlet	-49.036262	7.05	56875	175.827	1.58E-02	1.44E-01	-9.54E-02	2.48E-01	3.02E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.21Osc. strength : 3.72E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-14.2423	109a	-2.5532	1.48
99a	-14.2423	111a	-1.9457	1.46
101a	-13.5610	107a	-3.2278	1.02
101a	-13.5610	108a	-2.9151	1.32
101a	-13.5610	109a	-2.5532	2.07
101a	-13.5610	110a	-2.1596	3.04
101a	-13.5610	111a	-1.9457	2.16
103a	-13.0445	110a	-2.1596	1.79
104a	-12.8520	107a	-3.2278	6.53
104a	-12.8520	108a	-2.9151	3.12

Warning: Σc²_i < 50 %

2 singlet∆E (eV): 4.35Osc. strength : 2.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.4513	108a	-2.9151	1.45
101a	-13.5610	110a	-2.1596	1.4
102a	-13.4939	108a	-2.9151	1.18
103a	-13.0445	107a	-3.2278	4.61
103a	-13.0445	108a	-2.9151	14.14
103a	-13.0445	109a	-2.5532	4.68
104a	-12.8520	107a	-3.2278	1.47
104a	-12.8520	108a	-2.9151	5.94
104a	-12.8520	110a	-2.1596	1.71
105a	-12.7153	108a	-2.9151	18.99

3 singlet∆E (eV): 4.39Osc. strength : 3.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-14.1637	110a	-2.1596	1.45
101a	-13.5610	107a	-3.2278	5.81
101a	-13.5610	108a	-2.9151	1.65
101a	-13.5610	110a	-2.1596	3.22
101a	-13.5610	111a	-1.9457	1.29
102a	-13.4939	110a	-2.1596	2.26
103a	-13.0445	107a	-3.2278	7.84
103a	-13.0445	110a	-2.1596	15.54
103a	-13.0445	112a	-1.8580	1.27
104a	-12.8520	107a	-3.2278	2.27

Warning: Σc²_i < 50 %

4 singlet∆E (eV): 5.00Osc. strength : 2.63E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
106a	-12.4773	107a	-3.2278	27.12
106a	-12.4773	108a	-2.9151	49.84
106a	-12.4773	109a	-2.5532	13.87
106a	-12.4773	110a	-2.1596	1.28

5 singlet∆E (eV): 5.35Osc. strength : 5.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.4939	110a	-2.1596	1.27
103a	-13.0445	107a	-3.2278	3.71
106a	-12.4773	107a	-3.2278	23.9
106a	-12.4773	108a	-2.9151	14.83
106a	-12.4773	109a	-2.5532	1.08
106a	-12.4773	110a	-2.1596	37.34
106a	-12.4773	111a	-1.9457	4.97
106a	-12.4773	112a	-1.8580	3.5

6 singlet∆E (eV): 5.63Osc. strength : 6.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5610	107a	-3.2278	5.83
102a	-13.4939	107a	-3.2278	14.15
102a	-13.4939	108a	-2.9151	3.72
102a	-13.4939	109a	-2.5532	2.75
103a	-13.0445	107a	-3.2278	5.47
103a	-13.0445	108a	-2.9151	10.82
103a	-13.0445	110a	-2.1596	3.78
104a	-12.8520	107a	-3.2278	25.86
104a	-12.8520	108a	-2.9151	1.9
105a	-12.7153	107a	-3.2278	6.75

7 singlet∆E (eV): 5.69Osc. strength : 2.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-14.2423	109a	-2.5532	1.01
99a	-14.2423	110a	-2.1596	1.45
102a	-13.4939	107a	-3.2278	2.97
102a	-13.4939	108a	-2.9151	1.05
103a	-13.0445	107a	-3.2278	21.99
103a	-13.0445	110a	-2.1596	1.84
103a	-13.0445	111a	-1.9457	1.53
104a	-12.8520	107a	-3.2278	4.19
104a	-12.8520	108a	-2.9151	11.69
104a	-12.8520	109a	-2.5532	1.52

Warning: Σc²_i < 50 %

8 singlet∆E (eV): 5.74Osc. strength : 7.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5610	107a	-3.2278	1.17
101a	-13.5610	108a	-2.9151	2.08
102a	-13.4939	107a	-3.2278	23.19
102a	-13.4939	108a	-2.9151	3.53
102a	-13.4939	109a	-2.5532	1.39
103a	-13.0445	107a	-3.2278	3.46
103a	-13.0445	108a	-2.9151	5.05
104a	-12.8520	107a	-3.2278	31.83
104a	-12.8520	108a	-2.9151	6.43
105a	-12.7153	107a	-3.2278	1.59

9 singlet∆E (eV): 5.85Osc. strength : 6.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-14.2423	107a	-3.2278	1.66
99a	-14.2423	108a	-2.9151	1.27
101a	-13.5610	107a	-3.2278	3.9
101a	-13.5610	108a	-2.9151	1.37
101a	-13.5610	109a	-2.5532	1.01
101a	-13.5610	110a	-2.1596	1.69
102a	-13.4939	107a	-3.2278	4.8
102a	-13.4939	108a	-2.9151	4.58
103a	-13.0445	107a	-3.2278	7.6
103a	-13.0445	108a	-2.9151	15.34

Warning: Σc²_i < 50 %

10 singlet∆E (eV): 5.94Osc. strength : 3.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-14.2423	108a	-2.9151	1.16
102a	-13.4939	107a	-3.2278	3.7
102a	-13.4939	108a	-2.9151	5.2
102a	-13.4939	109a	-2.5532	9.11
102a	-13.4939	110a	-2.1596	1.03
103a	-13.0445	108a	-2.9151	3.76
103a	-13.0445	109a	-2.5532	9.28
103a	-13.0445	110a	-2.1596	3.97
105a	-12.7153	107a	-3.2278	1.5
105a	-12.7153	110a	-2.1596	3.47

Warning: Σc²_i < 50 %

11 singlet∆E (eV): 6.01Osc. strength : 4.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-14.2423	107a	-3.2278	1.74
99a	-14.2423	108a	-2.9151	4.27
102a	-13.4939	108a	-2.9151	2.38
103a	-13.0445	107a	-3.2278	1.14
103a	-13.0445	108a	-2.9151	11.01
103a	-13.0445	110a	-2.1596	15.25
104a	-12.8520	108a	-2.9151	8.79
104a	-12.8520	110a	-2.1596	6.65
105a	-12.7153	107a	-3.2278	3.46
105a	-12.7153	108a	-2.9151	9.8

12 singlet∆E (eV): 6.10Osc. strength : 1.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.4939	108a	-2.9151	5.73
102a	-13.4939	109a	-2.5532	2.67
103a	-13.0445	107a	-3.2278	12.85
103a	-13.0445	108a	-2.9151	1.56
103a	-13.0445	109a	-2.5532	21.95
103a	-13.0445	110a	-2.1596	1.32
104a	-12.8520	107a	-3.2278	1.96
104a	-12.8520	109a	-2.5532	1.7
105a	-12.7153	107a	-3.2278	7.38
105a	-12.7153	108a	-2.9151	4.79

13 singlet∆E (eV): 6.18Osc. strength : 2.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5610	107a	-3.2278	1.61
101a	-13.5610	108a	-2.9151	21.51
101a	-13.5610	109a	-2.5532	1.05
101a	-13.5610	110a	-2.1596	2.41
101a	-13.5610	111a	-1.9457	1.43
102a	-13.4939	107a	-3.2278	1.92
102a	-13.4939	109a	-2.5532	1.58
103a	-13.0445	109a	-2.5532	8.09
103a	-13.0445	110a	-2.1596	2.84
104a	-12.8520	107a	-3.2278	3.65

Warning: Σc²_i < 50 %

14 singlet∆E (eV): 6.27Osc. strength : 8.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5610	110a	-2.1596	1.43
102a	-13.4939	107a	-3.2278	20.56
102a	-13.4939	108a	-2.9151	3.5
102a	-13.4939	109a	-2.5532	21.26
102a	-13.4939	112a	-1.8580	1.67
103a	-13.0445	107a	-3.2278	3.04
103a	-13.0445	109a	-2.5532	1.57
103a	-13.0445	110a	-2.1596	6.66
104a	-12.8520	108a	-2.9151	4.3
104a	-12.8520	109a	-2.5532	1.71

15 singlet∆E (eV): 6.34Osc. strength : 3.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5610	107a	-3.2278	2.73
101a	-13.5610	108a	-2.9151	1.96
101a	-13.5610	109a	-2.5532	4.6
102a	-13.4939	107a	-3.2278	2.53
102a	-13.4939	108a	-2.9151	1.21
103a	-13.0445	108a	-2.9151	2.47
103a	-13.0445	109a	-2.5532	5.35
103a	-13.0445	111a	-1.9457	1.13
104a	-12.8520	107a	-3.2278	3.69
104a	-12.8520	108a	-2.9151	10.33

Warning: Σc²_i < 50 %

16 singlet∆E (eV): 6.41Osc. strength : 7.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5610	107a	-3.2278	16.04
101a	-13.5610	109a	-2.5532	18.77
102a	-13.4939	109a	-2.5532	5.16
102a	-13.4939	112a	-1.8580	1.2
103a	-13.0445	109a	-2.5532	3.76
103a	-13.0445	111a	-1.9457	9.21
104a	-12.8520	109a	-2.5532	7.45
104a	-12.8520	111a	-1.9457	3.46
105a	-12.7153	107a	-3.2278	2.65
105a	-12.7153	109a	-2.5532	9.22

17 singlet∆E (eV): 6.49Osc. strength : 6.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5610	107a	-3.2278	15.63
102a	-13.4939	107a	-3.2278	3.11
103a	-13.0445	109a	-2.5532	4.43
103a	-13.0445	110a	-2.1596	1.92
104a	-12.8520	107a	-3.2278	2.13
104a	-12.8520	109a	-2.5532	3.38
104a	-12.8520	110a	-2.1596	2.07
105a	-12.7153	108a	-2.9151	1.82
105a	-12.7153	109a	-2.5532	4.67
105a	-12.7153	110a	-2.1596	1.65

Warning: Σc²_i < 50 %

18 singlet∆E (eV): 6.62Osc. strength : 1.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5610	107a	-3.2278	9.88
101a	-13.5610	109a	-2.5532	2.73
102a	-13.4939	107a	-3.2278	1.73
102a	-13.4939	109a	-2.5532	1.99
102a	-13.4939	110a	-2.1596	1.65
103a	-13.0445	112a	-1.8580	1.56
104a	-12.8520	107a	-3.2278	1.54
104a	-12.8520	108a	-2.9151	3.22
104a	-12.8520	109a	-2.5532	5.97
104a	-12.8520	110a	-2.1596	13.12

Warning: Σc²_i < 50 %

19 singlet∆E (eV): 6.75Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.4513	107a	-3.2278	2.5
97a	-14.4513	108a	-2.9151	2.31
99a	-14.2423	107a	-3.2278	4.19
99a	-14.2423	108a	-2.9151	3.11
99a	-14.2423	109a	-2.5532	4.76
99a	-14.2423	110a	-2.1596	2.53
99a	-14.2423	111a	-1.9457	4.07
101a	-13.5610	107a	-3.2278	1.27
102a	-13.4939	110a	-2.1596	1.93
102a	-13.4939	112a	-1.8580	2.13

Warning: Σc²_i < 50 %

20 singlet∆E (eV): 6.79Osc. strength : 7.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-16.2483	107a	-3.2278	1.06
99a	-14.2423	107a	-3.2278	1.65
99a	-14.2423	108a	-2.9151	1.35
101a	-13.5610	107a	-3.2278	9.9
101a	-13.5610	111a	-1.9457	1.85
101a	-13.5610	112a	-1.8580	1.3
102a	-13.4939	111a	-1.9457	3.42
103a	-13.0445	108a	-2.9151	3.44
103a	-13.0445	110a	-2.1596	3.21
103a	-13.0445	111a	-1.9457	10.68

Warning: Σc²_i < 50 %

21 singlet∆E (eV): 6.85Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-16.0096	107a	-3.2278	1.01
99a	-14.2423	107a	-3.2278	5.13
99a	-14.2423	108a	-2.9151	1.6
101a	-13.5610	107a	-3.2278	8.69
101a	-13.5610	110a	-2.1596	1.85
101a	-13.5610	111a	-1.9457	1.45
103a	-13.0445	107a	-3.2278	1.16
103a	-13.0445	109a	-2.5532	1.66
103a	-13.0445	111a	-1.9457	3.14
104a	-12.8520	107a	-3.2278	1.29

Warning: Σc²_i < 50 %

22 singlet∆E (eV): 6.87Osc. strength : 2.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-15.2130	107a	-3.2278	1
97a	-14.4513	107a	-3.2278	2.19
99a	-14.2423	107a	-3.2278	9.56
99a	-14.2423	109a	-2.5532	2.47
101a	-13.5610	108a	-2.9151	1.69
101a	-13.5610	111a	-1.9457	2.62
102a	-13.4939	111a	-1.9457	4.21
102a	-13.4939	112a	-1.8580	7.1
103a	-13.0445	107a	-3.2278	1.03
103a	-13.0445	109a	-2.5532	1.37

Warning: Σc²_i < 50 %

23 singlet∆E (eV): 6.96Osc. strength : 6.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-14.2423	107a	-3.2278	1.27
101a	-13.5610	112a	-1.8580	2.03
102a	-13.4939	107a	-3.2278	1.43
102a	-13.4939	108a	-2.9151	17.9
102a	-13.4939	110a	-2.1596	2.53
102a	-13.4939	112a	-1.8580	18.4
103a	-13.0445	107a	-3.2278	1.05
103a	-13.0445	109a	-2.5532	1.32
104a	-12.8520	107a	-3.2278	1.26
104a	-12.8520	111a	-1.9457	3.47

24 singlet∆E (eV): 7.00Osc. strength : 3.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.9414	107a	-3.2278	2.09
89a	-15.9414	108a	-2.9151	1.18
101a	-13.5610	109a	-2.5532	1.53
102a	-13.4939	108a	-2.9151	3.17
103a	-13.0445	107a	-3.2278	3.04
103a	-13.0445	108a	-2.9151	4.21
103a	-13.0445	111a	-1.9457	5.62
103a	-13.0445	112a	-1.8580	7.57
104a	-12.8520	109a	-2.5532	1.27
104a	-12.8520	111a	-1.9457	2.74

Warning: Σc²_i < 50 %

25 singlet∆E (eV): 7.05Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.9414	107a	-3.2278	2.33
89a	-15.9414	108a	-2.9151	1.11
92a	-15.7155	108a	-2.9151	1.67
93a	-15.6406	107a	-3.2278	3.24
100a	-14.1637	107a	-3.2278	6.86
100a	-14.1637	108a	-2.9151	13.86
100a	-14.1637	109a	-2.5532	5.64
100a	-14.1637	110a	-2.1596	1.25
101a	-13.5610	107a	-3.2278	1.33
101a	-13.5610	108a	-2.9151	1.63

Warning: Σc²_i < 50 %

Final results


Total Energy	-1341.37720861	Eh
Final Single Point Energy	-1341.26027335
Nuclear Repulsion	3118.04340007	Eh
Dispersion correction	-0.037765295	Eh

Report data

This HTML file

Title:	/Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255033
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