/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_34
C	-0.360033	0.416696	-0.357044
C	0.560772	1.404059	0.140534
C	2.000515	1.171623	0.107023
C	2.596057	-0.048275	-0.561211
C	1.579649	-0.906423	-1.242868
C	0.180084	-0.995962	-0.645644
C	3.461264	-0.901703	0.424012
H	2.904059	-1.061057	1.348964
H	3.592912	-1.880601	-0.037587
H	3.272424	0.317434	-1.336485
C	0.105164	2.629400	0.696639
C	-1.304823	3.094986	0.757353
H	-1.956712	2.261836	1.010157
H	-1.358384	3.849153	1.543638
O	0.952227	3.456403	1.194754
O	2.789096	1.987839	0.586737
O	1.807656	-1.530576	-2.247988
O	-1.569964	0.596720	-0.496439
O	-0.640542	-1.650117	-1.571154
H	-0.067852	-1.928185	-2.304842
C	0.189448	-1.801337	0.690496
H	0.876167	-2.639648	0.561458
H	0.591514	-1.181381	1.490754
C	-1.780355	3.715292	-0.578473
H	-1.628359	2.971525	-1.364007
C	-3.273904	4.004274	-0.480917
H	-3.483134	4.720877	0.316433
H	-3.842630	3.095446	-0.276846
H	-3.644493	4.429955	-1.413399
C	-0.992403	4.972075	-0.932046
H	-1.102106	5.735112	-0.158638
H	-1.356527	5.393245	-1.869112
H	0.073543	4.775553	-1.054088
C	4.793257	-0.285949	0.740004
H	4.818686	0.380977	1.593225
C	5.918172	-0.483819	0.055250
C	6.029561	-1.344947	-1.169412
H	5.091201	-1.802405	-1.477725
H	6.400141	-0.751965	-2.008754
H	6.758522	-2.142018	-1.007762
C	7.196939	0.179537	0.475061
H	7.967387	-0.567439	0.679374
H	7.064793	0.790136	1.366414
H	7.580222	0.816464	-0.325462
C	-1.153293	-2.381289	1.078554
H	-1.353795	-3.372521	0.681068
C	-1.998522	-1.912371	2.024898
C	-1.780060	-0.634405	2.782026
H	-2.693648	-0.038939	2.807616
H	-0.982062	-0.017105	2.375898
H	-1.534747	-0.870507	3.820054
C	-3.151620	-2.748192	2.512928
H	-2.950158	-3.063830	3.539220
H	-3.301147	-3.643642	1.911233
H	-4.081438	-2.178413	2.544194
H	1.883775	3.060252	1.072242
Ag	-2.810198	-1.364061	-0.480896

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	1.539681
C1	C2	1.438872
C1	O18	1.231167
C2	C3	1.458770
C2	C11	1.420666
C3	C4	1.513062
C3	O16	1.232150
C4	C7	1.564477
C4	C5	1.494710
C4	H10	1.091909
C5	C6	1.524295
C5	O17	1.204915
C6	C21	1.560124
C6	O19	1.399255
C7	C34	1.501069
C7	H8	1.091516
C7	H9	1.090250
C11	C12	1.486109
C11	O15	1.284355
C12	C24	1.547689
C12	H14	1.090817
C12	H13	1.087662
O15	H56	1.019670
O18	Ag57	2.320147
O19	H20	0.971388
C21	C45	1.513237
C21	H22	1.091329
C21	H23	1.089227
C24	C30	1.524922
C24	C26	1.524374
C24	H25	1.092408
C26	H27	1.092275
C26	H28	1.091358
C26	H29	1.089983
C30	H31	1.091980
C30	H33	1.090759
C30	H32	1.089983
C34	C36	1.331719
C34	H35	1.083247
C36	C37	1.501248
C36	C41	1.500509
C37	H39	1.092452
C37	H40	1.092171
C37	H38	1.088505
C41	H44	1.092437
C41	H42	1.092386
C41	H43	1.088487
C45	C47	1.352724
C45	H46	1.086617
C47	C52	1.505458
C47	C48	1.501388
C48	H51	1.092440
C48	H49	1.090815
C48	H50	1.087566
C52	H53	1.092469
C52	H55	1.090957
C52	H54	1.089140

Total SCF energy

	Value	Units
Total Energy	-1341.37077489	Eh
Nuclear Repulsion	2962.02380622	Eh
Electronic Energy	-4303.39458111	Eh
One Electron Energy	-7755.48651436	Eh
Two Electron Energy	3452.09193325	Eh
Potential Energy	-2586.92179690	Eh
Kinetic Energy	1245.55102201	Eh
Virial Ratio	2.07692961
Dispersion correction	-0.034463599	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	207.39250	-209.21777	-1.82526
y	104.46958	-105.64916	-1.17957
z	44.82522	-43.88731	0.93791
μ [Debye]			6.01642

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	-49.295166	0.00	0	0.0000
1	singlet	-49.139513	4.24	34162	292.728	5.11E-03	5.18E-02	1.52E-01	-1.52E-01	2.22E-01
2	singlet	-49.135067	4.36	35138	284.599	1.05E-02	2.77E-01	-1.44E-01	3.27E-02	3.14E-01
3	singlet	-49.130728	4.47	36090	277.088	4.56E-03	7.66E-02	-1.71E-01	8.01E-02	2.04E-01
4	singlet	-49.125012	4.63	37344	267.780	3.10E-02	-4.41E-01	-2.66E-01	8.65E-02	5.23E-01
5	singlet	-49.114587	4.91	39632	252.321	1.33E-02	9.25E-02	2.77E-01	1.60E-01	3.33E-01
6	singlet	-49.111449	5.00	40321	248.011	2.13E-01	7.09E-01	-1.10	-1.64E-01	1.31
7	singlet	-49.105967	5.15	41524	240.825	8.90E-02	4.93E-01	6.75E-01	8.52E-02	8.40E-01
8	singlet	-49.102114	5.25	42370	236.019	4.10E-02	4.01E-01	-3.48E-01	-1.89E-01	5.64E-01
9	singlet	-49.099392	5.33	42967	232.737	2.71E-03	-2.35E-02	-4.43E-02	-1.35E-01	1.44E-01
10	singlet	-49.093370	5.49	44289	225.792	4.18E-03	-1.11E-01	-8.44E-02	-1.07E-01	1.76E-01
11	singlet	-49.090473	5.57	44925	222.597	6.10E-03	9.45E-03	-1.35E-01	-1.62E-01	2.11E-01
12	singlet	-49.090375	5.57	44946	222.490	6.38E-02	6.76E-01	6.88E-02	7.23E-02	6.83E-01
13	singlet	-49.085362	5.71	46047	217.174	1.85E-01	1.09	3.43E-01	-5.61E-02	1.15
14	singlet	-49.081401	5.82	46916	213.150	1.45E-02	3.02E-01	6.12E-02	8.59E-02	3.19E-01
15	singlet	-49.073353	6.04	48682	205.416	3.78E-02	3.97E-01	9.94E-02	2.96E-01	5.06E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.24Osc. strength : 5.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-15.8001	107a	-3.7208	2.44
84a	-15.7666	107a	-3.7208	4.2
85a	-15.7462	107a	-3.7208	1.1
91a	-15.3240	107a	-3.7208	1.34
95a	-14.7111	107a	-3.7208	2.98
103a	-13.0194	107a	-3.7208	12.76
104a	-12.8622	107a	-3.7208	3.95
105a	-12.5870	107a	-3.7208	63.93

2 singlet∆E (eV): 4.36Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.5362	108a	-3.2178	4.35
102a	-13.5362	109a	-2.5678	13.47
103a	-13.0194	108a	-3.2178	4.68
103a	-13.0194	109a	-2.5678	8.56
104a	-12.8622	108a	-3.2178	20.73
104a	-12.8622	109a	-2.5678	18.55
105a	-12.5870	108a	-3.2178	1.16
106a	-11.2374	108a	-3.2178	7.33
106a	-11.2374	109a	-2.5678	12.03

3 singlet∆E (eV): 4.47Osc. strength : 4.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-14.0598	110a	-2.1209	3.36
100a	-14.0598	111a	-1.8163	1.44
101a	-13.7557	108a	-3.2178	4.48
101a	-13.7557	109a	-2.5678	1.74
101a	-13.7557	110a	-2.1209	1.91
102a	-13.5362	108a	-3.2178	11.88
102a	-13.5362	110a	-2.1209	1.83
102a	-13.5362	111a	-1.8163	1.77
103a	-13.0194	110a	-2.1209	2.05
103a	-13.0194	111a	-1.8163	1.2

Warning: Σc²_i < 50 %

4 singlet∆E (eV): 4.63Osc. strength : 3.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-14.0598	108a	-3.2178	6.11
100a	-14.0598	109a	-2.5678	1.34
100a	-14.0598	110a	-2.1209	2.11
100a	-14.0598	111a	-1.8163	2.24
101a	-13.7557	108a	-3.2178	6.84
101a	-13.7557	109a	-2.5678	1.83
102a	-13.5362	110a	-2.1209	8.6
102a	-13.5362	111a	-1.8163	4.05
103a	-13.0194	108a	-3.2178	3.55
103a	-13.0194	110a	-2.1209	2.65

Warning: Σc²_i < 50 %

5 singlet∆E (eV): 4.91Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-16.4697	107a	-3.7208	1.18
84a	-15.7666	107a	-3.7208	2.15
85a	-15.7462	107a	-3.7208	1.45
90a	-15.3856	107a	-3.7208	3.16
91a	-15.3240	107a	-3.7208	1.7
92a	-15.1512	107a	-3.7208	1.85
93a	-15.1158	107a	-3.7208	13.35
95a	-14.7111	107a	-3.7208	11.6
98a	-14.3006	107a	-3.7208	1.19
99a	-14.1083	107a	-3.7208	1.53

Warning: Σc²_i < 50 %

6 singlet∆E (eV): 5.00Osc. strength : 2.13E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.7557	107a	-3.7208	1.62
103a	-13.0194	108a	-3.2178	15.79
103a	-13.0194	109a	-2.5678	4.89
104a	-12.8622	107a	-3.7208	1.03
104a	-12.8622	108a	-3.2178	9.99
104a	-12.8622	109a	-2.5678	2.96
105a	-12.5870	108a	-3.2178	21.85
105a	-12.5870	109a	-2.5678	1.62
106a	-11.2374	108a	-3.2178	23.8
106a	-11.2374	109a	-2.5678	1.84

7 singlet∆E (eV): 5.15Osc. strength : 8.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.5362	108a	-3.2178	1.4
102a	-13.5362	109a	-2.5678	1.43
103a	-13.0194	108a	-3.2178	8.36
103a	-13.0194	109a	-2.5678	1.59
104a	-12.8622	108a	-3.2178	15.97
104a	-12.8622	109a	-2.5678	4.95
104a	-12.8622	110a	-2.1209	2.43
105a	-12.5870	108a	-3.2178	8.46
106a	-11.2374	108a	-3.2178	17.51
106a	-11.2374	109a	-2.5678	20.85

8 singlet∆E (eV): 5.25Osc. strength : 4.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.5362	108a	-3.2178	8.18
102a	-13.5362	109a	-2.5678	1.22
103a	-13.0194	108a	-3.2178	14.23
104a	-12.8622	108a	-3.2178	2.26
104a	-12.8622	109a	-2.5678	2.95
105a	-12.5870	109a	-2.5678	3.39
106a	-11.2374	107a	-3.7208	2.46
106a	-11.2374	108a	-3.2178	13.88
106a	-11.2374	109a	-2.5678	39.78
106a	-11.2374	111a	-1.8163	2.71

9 singlet∆E (eV): 5.33Osc. strength : 2.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-15.8001	107a	-3.7208	7.59
85a	-15.7462	107a	-3.7208	5.48
88a	-15.5333	107a	-3.7208	37.87
93a	-15.1158	107a	-3.7208	6.03
95a	-14.7111	107a	-3.7208	12.08
96a	-14.6151	107a	-3.7208	2.67
100a	-14.0598	107a	-3.7208	1.81
101a	-13.7557	107a	-3.7208	3.65
102a	-13.5362	107a	-3.7208	1.03
103a	-13.0194	107a	-3.7208	6.09

10 singlet∆E (eV): 5.49Osc. strength : 4.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-16.4482	107a	-3.7208	1.3
83a	-15.8001	107a	-3.7208	6.29
85a	-15.7462	107a	-3.7208	4.4
86a	-15.6812	107a	-3.7208	2.21
88a	-15.5333	107a	-3.7208	11.19
89a	-15.4503	107a	-3.7208	40.36
90a	-15.3856	107a	-3.7208	4.28
91a	-15.3240	107a	-3.7208	10.49
93a	-15.1158	107a	-3.7208	3.52
95a	-14.7111	107a	-3.7208	2.73

11 singlet∆E (eV): 5.57Osc. strength : 6.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-15.7666	107a	-3.7208	5.68
85a	-15.7462	107a	-3.7208	5.33
86a	-15.6812	107a	-3.7208	39.58
88a	-15.5333	107a	-3.7208	5.5
90a	-15.3856	107a	-3.7208	10.94
92a	-15.1512	107a	-3.7208	1.58
93a	-15.1158	107a	-3.7208	13.16
95a	-14.7111	107a	-3.7208	1.73
102a	-13.5362	108a	-3.2178	1.32
103a	-13.0194	108a	-3.2178	1.53

12 singlet∆E (eV): 5.57Osc. strength : 6.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-15.6812	107a	-3.7208	5.09
88a	-15.5333	107a	-3.7208	1.88
102a	-13.5362	108a	-3.2178	11.3
102a	-13.5362	109a	-2.5678	2.23
103a	-13.0194	108a	-3.2178	7.98
103a	-13.0194	109a	-2.5678	22.25
103a	-13.0194	110a	-2.1209	2.29
104a	-12.8622	108a	-3.2178	2.47
104a	-12.8622	110a	-2.1209	1.44
105a	-12.5870	109a	-2.5678	15.95

13 singlet∆E (eV): 5.71Osc. strength : 1.85E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.5362	108a	-3.2178	2.03
103a	-13.0194	108a	-3.2178	1.36
103a	-13.0194	109a	-2.5678	4.74
104a	-12.8622	107a	-3.7208	1.46
104a	-12.8622	108a	-3.2178	3.31
104a	-12.8622	109a	-2.5678	31.22
104a	-12.8622	110a	-2.1209	6.92
105a	-12.5870	109a	-2.5678	19.04
106a	-11.2374	107a	-3.7208	1.19
106a	-11.2374	108a	-3.2178	1.57

14 singlet∆E (eV): 5.82Osc. strength : 1.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-15.5333	107a	-3.7208	2.49
106a	-11.2374	107a	-3.7208	85.35
106a	-11.2374	109a	-2.5678	1.62
106a	-11.2374	110a	-2.1209	3.19
106a	-11.2374	111a	-1.8163	1.85

15 singlet∆E (eV): 6.04Osc. strength : 3.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.5362	109a	-2.5678	2.22
102a	-13.5362	110a	-2.1209	2.01
103a	-13.0194	108a	-3.2178	8.32
103a	-13.0194	109a	-2.5678	1.61
104a	-12.8622	107a	-3.7208	1.77
104a	-12.8622	108a	-3.2178	1.59
105a	-12.5870	108a	-3.2178	3.36
105a	-12.5870	110a	-2.1209	3.46
106a	-11.2374	107a	-3.7208	3.76
106a	-11.2374	108a	-3.2178	16.71

Warning: Σc²_i < 50 %

Final results


Total Energy	-1341.37077489	Eh
Final Single Point Energy	-1341.24958606
Nuclear Repulsion	2962.02380622	Eh
Dispersion correction	-0.034463599	Eh

Report data

This HTML file

Title:	/Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_34
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255029
Program:	Orca 5.0.1 - 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