/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_73
C	2.450460	-0.204890	-1.288992
C	2.258278	-1.267766	-0.320647
C	0.890345	-1.696579	-0.011584
C	-0.097978	-1.558621	-1.174642
C	-0.001189	-0.234395	-1.893266
C	1.217536	0.648040	-1.648613
C	-1.534591	-1.992680	-0.880257
H	-2.085495	-1.979635	-1.817453
H	-1.499200	-3.031235	-0.544104
H	0.295394	-2.256469	-1.928823
C	3.386605	-1.825634	0.283406
C	3.396337	-2.835804	1.375244
H	2.417236	-3.292096	1.487083
H	4.120489	-3.600835	1.088047
O	4.575666	-1.465182	-0.093002
O	0.514259	-2.192773	1.027899
O	-0.849719	0.131165	-2.673363
O	3.542924	0.144905	-1.710869
O	1.454833	1.463259	-2.744042
H	0.747349	1.332833	-3.383080
C	0.987188	1.555870	-0.401430
H	0.980153	0.969184	0.517518
H	1.880853	2.186621	-0.362785
C	3.840461	-2.218427	2.721088
H	4.845171	-1.812777	2.576344
C	2.919938	-1.085564	3.166807
H	1.895312	-1.442178	3.285632
H	2.909739	-0.262030	2.448246
H	3.254527	-0.680365	4.121979
C	3.909772	-3.317151	3.775143
H	2.923673	-3.754842	3.946700
H	4.266643	-2.917771	4.724740
H	4.586474	-4.118046	3.474894
C	-2.274770	-1.238842	0.195197
H	-1.842786	-1.324219	1.189187
C	-3.551586	-0.757237	0.102882
C	-4.364232	-0.789484	-1.163757
H	-4.976069	-1.695196	-1.168272
H	-5.053413	0.053826	-1.205360
H	-3.758522	-0.786595	-2.067206
C	-4.326894	-0.413889	1.351011
H	-3.696311	-0.379938	2.238555
H	-5.082543	-1.187600	1.508642
H	-4.868485	0.528075	1.254631
C	-0.219545	2.448055	-0.517708
H	-0.468144	2.766091	-1.526955
C	-0.834166	3.096263	0.513966
C	-0.402999	2.959748	1.948974
H	-1.256141	3.008476	2.625393
H	0.242540	3.806566	2.196497
H	0.156998	2.049891	2.154799
C	-1.814654	4.207252	0.241531
H	-1.338970	5.159366	0.488693
H	-2.700966	4.132028	0.872752
H	-2.119578	4.246666	-0.803062
H	4.489769	-0.786246	-0.818295
Ag	-2.012922	1.058104	-0.039511

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	1.541726
C1	C2	1.450631
C1	O18	1.222217
C2	C3	1.466506
C2	C11	1.396144
C3	C4	1.532488
C3	O16	1.211682
C4	C7	1.529355
C4	C5	1.509756
C4	H10	1.100237
C5	C6	1.524414
C5	O17	1.209210
C6	C21	1.559705
C6	O19	1.385950
C7	C34	1.507560
C7	H9	1.092176
C7	H8	1.087199
C11	C12	1.487497
C11	O15	1.298258
C12	C24	1.545864
C12	H14	1.091857
C12	H13	1.085978
O15	H56	0.997187
O19	H20	0.962244
C21	C45	1.505231
C21	H23	1.094522
C21	H22	1.090282
C24	C26	1.526239
C24	C30	1.524149
C24	H25	1.093135
C26	H28	1.092997
C26	H27	1.091399
C26	H29	1.090179
C30	H31	1.092427
C30	H33	1.090646
C30	H32	1.090227
C34	Ag57	2.323707
C34	C36	1.367744
C34	H35	1.087159
C36	Ag57	2.383952
C36	C41	1.508912
C36	C37	1.505260
C37	H38	1.093014
C37	H39	1.089896
C37	H40	1.087710
C41	H43	1.092923
C41	H44	1.090828
C41	H42	1.089276
C45	Ag57	2.318801
C45	C47	1.364655
C45	H46	1.086981
C47	Ag57	2.418656
C47	C52	1.506610
C47	C48	1.504589
C48	H50	1.093201
C48	H49	1.089848
C48	H51	1.088026
C52	H53	1.092651
C52	H54	1.090710
C52	H55	1.088902

Total SCF energy

	Value	Units
Total Energy	-1341.38027604	Eh
Nuclear Repulsion	3046.38539627	Eh
Electronic Energy	-4387.76567231	Eh
One Electron Energy	-7922.84539001	Eh
Two Electron Energy	3535.07971771	Eh
Potential Energy	-2586.65571877	Eh
Kinetic Energy	1245.27544273	Eh
Virial Ratio	2.07717556
Dispersion correction	-0.035378199	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	132.14809	-134.88618	-2.73809
y	-74.53816	75.26009	0.72193
z	27.44511	-26.53609	0.90901
μ [Debye]			7.55928

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	-49.295516	0.00	0	0.0000
1	singlet	-49.137187	4.31	34749	287.780	7.18E-04	5.84E-02	2.75E-02	5.13E-02	8.25E-02
2	singlet	-49.133845	4.40	35482	281.832	1.69E-03	-6.51E-02	-1.05E-01	-2.13E-02	1.25E-01
3	singlet	-49.131969	4.45	35894	278.600	5.89E-03	-1.54E-01	1.73E-01	-1.27E-02	2.32E-01
4	singlet	-49.109651	5.06	40792	245.146	2.92E-01	-1.04	8.15E-01	-7.69E-01	1.53
5	singlet	-49.095609	5.44	43874	227.926	1.09E-01	-8.66E-01	-1.64E-01	2.05E-01	9.05E-01
6	singlet	-49.086781	5.68	45812	218.286	4.51E-02	5.19E-01	-1.85E-01	1.42E-01	5.69E-01
7	singlet	-49.084747	5.74	46258	216.180	2.52E-02	-2.08E-01	-2.76E-01	2.44E-01	4.24E-01
8	singlet	-49.082357	5.80	46783	213.757	1.15E-01	-7.11E-01	5.46E-01	6.84E-02	8.99E-01
9	singlet	-49.079547	5.88	47399	210.975	1.56E-03	-3.75E-02	-5.59E-02	7.96E-02	1.04E-01
10	singlet	-49.077959	5.92	47748	209.435	1.35E-02	-5.57E-02	-2.70E-02	2.99E-01	3.05E-01
11	singlet	-49.075681	5.98	48248	207.265	2.31E-03	1.11E-01	5.50E-02	1.59E-02	1.25E-01
12	singlet	-49.070398	6.13	49407	202.401	3.98E-02	-5.04E-01	7.25E-02	7.32E-02	5.15E-01
13	singlet	-49.067056	6.22	50141	199.440	1.00E-01	7.03E-01	-2.61E-01	-3.11E-01	8.12E-01
14	singlet	-49.063513	6.31	50919	196.394	2.25E-01	-4.70E-01	-9.62E-01	-5.57E-01	1.20
15	singlet	-49.057291	6.48	52284	191.265	3.68E-02	2.56E-01	-2.38E-01	-3.30E-01	4.81E-01
16	singlet	-49.055619	6.53	52651	189.932	5.35E-02	5.43E-01	-1.95E-02	-1.98E-01	5.78E-01
17	singlet	-49.049716	6.69	53947	185.371	1.54E-02	-6.10E-02	2.44E-01	1.75E-01	3.07E-01
18	singlet	-49.048991	6.71	54106	184.825	1.10E-02	1.62E-01	4.47E-02	1.97E-01	2.59E-01
19	singlet	-49.048250	6.73	54268	184.271	5.28E-03	5.29E-02	-1.30E-01	1.10E-01	1.79E-01
20	singlet	-49.047144	6.76	54511	183.451	1.25E-02	1.93E-01	1.51E-01	-1.24E-01	2.75E-01
21	singlet	-49.042523	6.88	55525	180.100	1.58E-02	2.67E-01	-7.45E-02	1.29E-01	3.06E-01
22	singlet	-49.041301	6.92	55793	179.234	2.57E-02	-3.27E-01	-2.08E-01	3.61E-02	3.89E-01
23	singlet	-49.039003	6.98	56298	177.629	4.92E-02	-5.26E-01	1.06E-01	-7.53E-03	5.36E-01
24	singlet	-49.036237	7.06	56905	175.733	1.26E-02	-1.18E-01	1.26E-01	2.07E-01	2.70E-01
25	singlet	-49.035729	7.07	57016	175.390	3.09E-03	9.94E-02	-8.61E-02	-2.33E-02	1.33E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.31Osc. strength : 7.18E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.2172	110a	-2.2332	1.52
97a	-14.2172	112a	-1.8426	1.57
101a	-13.7239	107a	-3.0197	4.26
101a	-13.7239	108a	-2.8176	5.64
101a	-13.7239	110a	-2.2332	2.02
101a	-13.7239	111a	-2.1592	1.76
101a	-13.7239	112a	-1.8426	2.14
103a	-13.0788	107a	-3.0197	3.81
103a	-13.0788	108a	-2.8176	6.84
103a	-13.0788	111a	-2.1592	1.94

Warning: Σc²_i < 50 %

2 singlet∆E (eV): 4.40Osc. strength : 1.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.8656	111a	-2.1592	1.96
103a	-13.0788	111a	-2.1592	3.04
104a	-12.8266	108a	-2.8176	7.18
104a	-12.8266	109a	-2.4722	4.19
104a	-12.8266	110a	-2.2332	3.61
104a	-12.8266	111a	-2.1592	15.21
104a	-12.8266	112a	-1.8426	5.73
105a	-12.5486	111a	-2.1592	23.08
105a	-12.5486	112a	-1.8426	15.16
106a	-12.2464	111a	-2.1592	4.94

3 singlet∆E (eV): 4.45Osc. strength : 5.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.2172	108a	-2.8176	3.45
101a	-13.7239	107a	-3.0197	3.97
101a	-13.7239	108a	-2.8176	6.16
101a	-13.7239	111a	-2.1592	1.24
101a	-13.7239	112a	-1.8426	1.49
103a	-13.0788	107a	-3.0197	2.43
103a	-13.0788	108a	-2.8176	3.01
103a	-13.0788	110a	-2.2332	1.37
103a	-13.0788	112a	-1.8426	2.73
104a	-12.8266	107a	-3.0197	1.71

Warning: Σc²_i < 50 %

4 singlet∆E (eV): 5.06Osc. strength : 2.92E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
106a	-12.2464	107a	-3.0197	4.42
106a	-12.2464	108a	-2.8176	53.27
106a	-12.2464	109a	-2.4722	19.17
106a	-12.2464	110a	-2.2332	13.64
106a	-12.2464	112a	-1.8426	1.36

5 singlet∆E (eV): 5.44Osc. strength : 1.09E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.8266	107a	-3.0197	3.85
104a	-12.8266	108a	-2.8176	5.58
104a	-12.8266	112a	-1.8426	2.28
105a	-12.5486	111a	-2.1592	1.54
106a	-12.2464	109a	-2.4722	1.29
106a	-12.2464	110a	-2.2332	1.4
106a	-12.2464	111a	-2.1592	51.96
106a	-12.2464	112a	-1.8426	24.13

6 singlet∆E (eV): 5.68Osc. strength : 4.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.2172	107a	-3.0197	1.43
97a	-14.2172	108a	-2.8176	3.06
98a	-14.0633	107a	-3.0197	1.09
98a	-14.0633	108a	-2.8176	1.7
102a	-13.4360	107a	-3.0197	1
103a	-13.0788	108a	-2.8176	1.09
104a	-12.8266	107a	-3.0197	7.02
104a	-12.8266	108a	-2.8176	9.7
104a	-12.8266	110a	-2.2332	1.61
104a	-12.8266	111a	-2.1592	2.15

Warning: Σc²_i < 50 %

7 singlet∆E (eV): 5.74Osc. strength : 2.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.8656	108a	-2.8176	1.55
102a	-13.4360	107a	-3.0197	2.69
102a	-13.4360	108a	-2.8176	1.76
103a	-13.0788	107a	-3.0197	17.64
103a	-13.0788	108a	-2.8176	3.53
104a	-12.8266	107a	-3.0197	8.69
104a	-12.8266	108a	-2.8176	24.93
104a	-12.8266	111a	-2.1592	3.09
105a	-12.5486	107a	-3.0197	6.38
105a	-12.5486	108a	-2.8176	8.93

8 singlet∆E (eV): 5.80Osc. strength : 1.15E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.4360	107a	-3.0197	47.39
102a	-13.4360	108a	-2.8176	12.55
102a	-13.4360	109a	-2.4722	7.62
103a	-13.0788	107a	-3.0197	2.19
104a	-12.8266	108a	-2.8176	4.84
106a	-12.2464	107a	-3.0197	7.18
106a	-12.2464	112a	-1.8426	2.08

9 singlet∆E (eV): 5.88Osc. strength : 1.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.2172	108a	-2.8176	1.02
101a	-13.7239	107a	-3.0197	2.14
101a	-13.7239	108a	-2.8176	1.09
102a	-13.4360	107a	-3.0197	3.16
102a	-13.4360	109a	-2.4722	1.6
103a	-13.0788	108a	-2.8176	14.1
104a	-12.8266	109a	-2.4722	2.09
104a	-12.8266	110a	-2.2332	3.16
105a	-12.5486	107a	-3.0197	5.44
105a	-12.5486	108a	-2.8176	4.92

Warning: Σc²_i < 50 %

10 singlet∆E (eV): 5.92Osc. strength : 1.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.7239	107a	-3.0197	7.26
101a	-13.7239	108a	-2.8176	1.78
101a	-13.7239	109a	-2.4722	1.38
102a	-13.4360	108a	-2.8176	2.02
103a	-13.0788	107a	-3.0197	38.96
103a	-13.0788	108a	-2.8176	11.79
103a	-13.0788	109a	-2.4722	2.27
104a	-12.8266	107a	-3.0197	11.66
104a	-12.8266	111a	-2.1592	2.25
106a	-12.2464	108a	-2.8176	2.1

11 singlet∆E (eV): 5.98Osc. strength : 2.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-13.0788	107a	-3.0197	2.69
103a	-13.0788	110a	-2.2332	1.21
103a	-13.0788	111a	-2.1592	1.4
104a	-12.8266	108a	-2.8176	3.38
104a	-12.8266	109a	-2.4722	10.27
104a	-12.8266	110a	-2.2332	8.03
104a	-12.8266	111a	-2.1592	12.16
104a	-12.8266	112a	-1.8426	1.9
105a	-12.5486	107a	-3.0197	3.21
105a	-12.5486	108a	-2.8176	2.85

Warning: Σc²_i < 50 %

12 singlet∆E (eV): 6.13Osc. strength : 3.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.4360	108a	-2.8176	3.08
102a	-13.4360	109a	-2.4722	2.28
103a	-13.0788	109a	-2.4722	1.19
103a	-13.0788	110a	-2.2332	2.32
103a	-13.0788	111a	-2.1592	1.08
104a	-12.8266	107a	-3.0197	11.82
104a	-12.8266	108a	-2.8176	2.31
104a	-12.8266	109a	-2.4722	8.69
104a	-12.8266	110a	-2.2332	5.97
104a	-12.8266	111a	-2.1592	10.32

Warning: Σc²_i < 50 %

13 singlet∆E (eV): 6.22Osc. strength : 1.00E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.4360	107a	-3.0197	24.41
102a	-13.4360	108a	-2.8176	17.84
102a	-13.4360	109a	-2.4722	29.95
102a	-13.4360	111a	-2.1592	2.6
102a	-13.4360	112a	-1.8426	1.06
103a	-13.0788	108a	-2.8176	1.78
103a	-13.0788	111a	-2.1592	1.06
103a	-13.0788	112a	-1.8426	1.07
104a	-12.8266	107a	-3.0197	1.3
104a	-12.8266	110a	-2.2332	1.78

14 singlet∆E (eV): 6.31Osc. strength : 2.25E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.7239	108a	-2.8176	7.34
101a	-13.7239	109a	-2.4722	4.97
102a	-13.4360	109a	-2.4722	3.21
102a	-13.4360	110a	-2.2332	5.6
103a	-13.0788	107a	-3.0197	4.98
103a	-13.0788	108a	-2.8176	5.77
103a	-13.0788	109a	-2.4722	34.17
103a	-13.0788	110a	-2.2332	2.72
103a	-13.0788	111a	-2.1592	1.65
104a	-12.8266	107a	-3.0197	1.29

15 singlet∆E (eV): 6.48Osc. strength : 3.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.2172	108a	-2.8176	1.06
101a	-13.7239	108a	-2.8176	2.44
101a	-13.7239	110a	-2.2332	1.91
102a	-13.4360	107a	-3.0197	2.1
102a	-13.4360	108a	-2.8176	4.11
102a	-13.4360	110a	-2.2332	5.34
103a	-13.0788	107a	-3.0197	3.93
103a	-13.0788	108a	-2.8176	3.24
103a	-13.0788	110a	-2.2332	7.12
103a	-13.0788	111a	-2.1592	1.35

Warning: Σc²_i < 50 %

16 singlet∆E (eV): 6.53Osc. strength : 5.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.7239	107a	-3.0197	14.77
101a	-13.7239	108a	-2.8176	4.51
101a	-13.7239	110a	-2.2332	2.26
102a	-13.4360	108a	-2.8176	3.17
102a	-13.4360	109a	-2.4722	1.55
102a	-13.4360	110a	-2.2332	4.97
103a	-13.0788	107a	-3.0197	2.79
103a	-13.0788	108a	-2.8176	4.86
103a	-13.0788	110a	-2.2332	4.08
103a	-13.0788	111a	-2.1592	4.23

Warning: Σc²_i < 50 %

17 singlet∆E (eV): 6.69Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.2172	108a	-2.8176	5.99
97a	-14.2172	111a	-2.1592	1.64
98a	-14.0633	108a	-2.8176	1.22
100a	-13.8656	107a	-3.0197	1.1
101a	-13.7239	107a	-3.0197	5.13
101a	-13.7239	110a	-2.2332	1.47
102a	-13.4360	108a	-2.8176	1.23
102a	-13.4360	109a	-2.4722	1.04
102a	-13.4360	110a	-2.2332	2.87
103a	-13.0788	107a	-3.0197	1.48

Warning: Σc²_i < 50 %

18 singlet∆E (eV): 6.71Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.2172	108a	-2.8176	5.41
97a	-14.2172	109a	-2.4722	1.15
98a	-14.0633	108a	-2.8176	2.42
101a	-13.7239	107a	-3.0197	2.64
101a	-13.7239	108a	-2.8176	1.87
102a	-13.4360	108a	-2.8176	2.78
102a	-13.4360	109a	-2.4722	3.59
102a	-13.4360	110a	-2.2332	17.31
102a	-13.4360	111a	-2.1592	2.24
103a	-13.0788	109a	-2.4722	1.9

Warning: Σc²_i < 50 %

19 singlet∆E (eV): 6.73Osc. strength : 5.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.2172	107a	-3.0197	3.22
97a	-14.2172	108a	-2.8176	2.72
100a	-13.8656	107a	-3.0197	1.21
101a	-13.7239	107a	-3.0197	3.76
101a	-13.7239	109a	-2.4722	3.73
101a	-13.7239	112a	-1.8426	1
102a	-13.4360	109a	-2.4722	1.01
102a	-13.4360	110a	-2.2332	3.96
103a	-13.0788	107a	-3.0197	1.63
103a	-13.0788	108a	-2.8176	11.28

Warning: Σc²_i < 50 %

20 singlet∆E (eV): 6.76Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.2172	107a	-3.0197	5.67
97a	-14.2172	108a	-2.8176	7.88
97a	-14.2172	111a	-2.1592	2.81
98a	-14.0633	108a	-2.8176	1.56
101a	-13.7239	108a	-2.8176	2.42
101a	-13.7239	112a	-1.8426	1.23
102a	-13.4360	108a	-2.8176	3.38
102a	-13.4360	109a	-2.4722	4.15
102a	-13.4360	110a	-2.2332	5.5
103a	-13.0788	109a	-2.4722	2.83

Warning: Σc²_i < 50 %

21 singlet∆E (eV): 6.88Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.2172	108a	-2.8176	5.84
97a	-14.2172	111a	-2.1592	1.32
101a	-13.7239	107a	-3.0197	9.48
101a	-13.7239	109a	-2.4722	4.22
101a	-13.7239	110a	-2.2332	2.33
102a	-13.4360	107a	-3.0197	1.56
102a	-13.4360	108a	-2.8176	1.27
102a	-13.4360	111a	-2.1592	3.84
102a	-13.4360	112a	-1.8426	3.2
103a	-13.0788	108a	-2.8176	4.9

Warning: Σc²_i < 50 %

22 singlet∆E (eV): 6.92Osc. strength : 2.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.2172	107a	-3.0197	5.32
97a	-14.2172	108a	-2.8176	4.82
97a	-14.2172	111a	-2.1592	3.78
98a	-14.0633	107a	-3.0197	2.06
101a	-13.7239	107a	-3.0197	4.46
101a	-13.7239	109a	-2.4722	6.04
101a	-13.7239	111a	-2.1592	3.35
101a	-13.7239	112a	-1.8426	2.82
102a	-13.4360	108a	-2.8176	3.45
102a	-13.4360	109a	-2.4722	1.61

Warning: Σc²_i < 50 %

23 singlet∆E (eV): 6.98Osc. strength : 4.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.7239	108a	-2.8176	3.16
101a	-13.7239	109a	-2.4722	3.28
101a	-13.7239	110a	-2.2332	1.63
102a	-13.4360	108a	-2.8176	10.57
102a	-13.4360	111a	-2.1592	19.05
102a	-13.4360	112a	-1.8426	14.9
103a	-13.0788	107a	-3.0197	2.68
103a	-13.0788	111a	-2.1592	7.17
103a	-13.0788	112a	-1.8426	3.65
104a	-12.8266	110a	-2.2332	1.06

24 singlet∆E (eV): 7.06Osc. strength : 1.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-16.0267	107a	-3.0197	2.99
95a	-15.2741	107a	-3.0197	4.19
97a	-14.2172	107a	-3.0197	3.31
97a	-14.2172	108a	-2.8176	1.22
97a	-14.2172	110a	-2.2332	1.94
98a	-14.0633	110a	-2.2332	1
100a	-13.8656	107a	-3.0197	1.29
100a	-13.8656	108a	-2.8176	1.98
101a	-13.7239	107a	-3.0197	12.93
101a	-13.7239	110a	-2.2332	9.77

Warning: Σc²_i < 50 %

25 singlet∆E (eV): 7.07Osc. strength : 3.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.8656	109a	-2.4722	1.36
101a	-13.7239	109a	-2.4722	9.02
101a	-13.7239	110a	-2.2332	6.62
101a	-13.7239	111a	-2.1592	4.84
103a	-13.0788	110a	-2.2332	3.24
103a	-13.0788	111a	-2.1592	1.21
103a	-13.0788	112a	-1.8426	5.13
104a	-12.8266	107a	-3.0197	3.56
104a	-12.8266	108a	-2.8176	3.51
104a	-12.8266	110a	-2.2332	2.18

Warning: Σc²_i < 50 %

Final results


Total Energy	-1341.38027604	Eh
Final Single Point Energy	-1341.25732581
Nuclear Repulsion	3046.38539627	Eh
Dispersion correction	-0.035378199	Eh

Report data

This HTML file

Title:	/Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_73
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255025
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