/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_53
C	-1.852093	-0.727549	-0.093435
C	-2.444281	0.572853	0.101516
C	-1.721015	1.745070	-0.346523
C	-0.517044	1.580881	-1.270895
C	0.272718	0.319972	-1.057771
C	-0.318390	-0.782068	-0.195353
C	0.355314	2.835822	-1.390438
H	1.075399	2.668620	-2.187227
H	-0.295342	3.649161	-1.713535
H	-0.984614	1.404658	-2.253639
C	-3.705030	0.740300	0.703732
C	-4.620726	-0.361274	1.091270
H	-4.041600	-1.198465	1.477064
H	-5.277965	0.017269	1.875418
O	-4.151474	1.927476	0.946891
O	-2.115364	2.885405	-0.112866
O	1.370890	0.171489	-1.556428
O	-2.414235	-1.806557	-0.108193
O	0.036635	-2.024050	-0.732528
H	-0.765565	-2.572643	-0.674199
C	0.276698	-0.591058	1.248904
H	0.476239	0.466374	1.429563
H	-0.488695	-0.888477	1.969080
C	-5.473672	-0.861400	-0.100478
H	-4.784739	-1.152938	-0.896788
C	-6.244160	-2.102379	0.335303
H	-6.922156	-1.873295	1.160622
H	-5.568591	-2.895022	0.659249
H	-6.844536	-2.488583	-0.488474
C	-6.410020	0.221051	-0.626108
H	-5.873054	1.098267	-0.989526
H	-7.100171	0.554574	0.151772
H	-7.004394	-0.165532	-1.454084
C	1.025547	3.232782	-0.107997
H	0.349114	3.496171	0.700517
C	2.332296	3.398278	0.101008
C	3.405611	3.126372	-0.912675
H	3.045471	2.616856	-1.802749
H	3.879198	4.060914	-1.221876
H	4.195278	2.514465	-0.469270
C	2.832693	3.947036	1.407244
H	3.593009	3.297090	1.847411
H	2.028870	4.083179	2.129228
H	3.311828	4.915889	1.248216
C	1.491233	-1.445976	1.516668
H	1.277416	-2.504068	1.637452
C	2.736447	-1.027951	1.858056
C	3.144337	0.414646	1.915867
H	2.498178	1.073249	1.339046
H	4.169145	0.541255	1.565712
H	3.127651	0.746388	2.957188
C	3.743848	-2.001625	2.408651
H	3.894105	-1.787451	3.469511
H	4.718098	-1.889470	1.931549
H	3.417799	-3.036649	2.317969
H	-3.475477	2.591670	0.618728
Ag	2.514688	-1.695385	-0.654187

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	1.538052
C1	C2	1.442130
C1	O18	1.216750
C2	C3	1.448429
C2	C11	1.407192
C3	C4	1.526751
C3	O16	1.229012
C4	C7	1.533028
C4	C5	1.503009
C4	H10	1.102480
C5	C6	1.519100
C5	O17	1.215190
C6	C21	1.573688
C6	O19	1.398971
C7	C34	1.500481
C7	H9	1.090534
C7	H8	1.086900
C11	C12	1.483964
C11	O15	1.291443
C12	C24	1.548517
C12	H14	1.090938
C12	H13	1.088629
O15	H56	1.002904
O19	H20	0.973592
C21	C45	1.509198
C21	H23	1.092217
C21	H22	1.091154
C24	C30	1.524708
C24	C26	1.524331
C24	H25	1.092581
C26	H27	1.092387
C26	H28	1.090696
C26	H29	1.090052
C30	H32	1.092082
C30	H31	1.090831
C30	H33	1.090078
C34	C36	1.333666
C34	H35	1.086568
C36	C41	1.502593
C36	C37	1.501163
C37	H40	1.092983
C37	H39	1.092364
C37	H38	1.086986
C41	H42	1.092821
C41	H44	1.092491
C41	H43	1.089003
C45	Ag57	2.412939
C45	C47	1.357147
C45	H46	1.086216
C47	C52	1.505341
C47	C48	1.500267
C48	H51	1.093014
C48	H50	1.090353
C48	H49	1.088118
C52	H53	1.092644
C52	H54	1.090582
C52	H55	1.088947

Total SCF energy

	Value	Units
Total Energy	-1341.37336068	Eh
Nuclear Repulsion	2978.96721517	Eh
Electronic Energy	-4320.34057584	Eh
One Electron Energy	-7789.38750694	Eh
Two Electron Energy	3469.04693110	Eh
Potential Energy	-2586.90920147	Eh
Kinetic Energy	1245.53584079	Eh
Virial Ratio	2.07694481
Dispersion correction	-0.035687220	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-179.36818	181.14073	1.77255
y	128.05527	-129.07607	-1.02080
z	58.42777	-57.77248	0.65529
μ [Debye]			5.45946

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	-49.295262	0.00	0	0.0000
1	singlet	-49.135046	4.36	35163	284.392	2.67E-03	1.52E-02	-8.45E-02	-1.33E-01	1.58E-01
2	singlet	-49.132494	4.43	35723	279.933	8.83E-03	2.36E-01	-8.25E-02	1.36E-01	2.85E-01
3	singlet	-49.127600	4.56	36797	271.761	7.27E-04	-9.20E-04	-2.99E-02	7.48E-02	8.06E-02
4	singlet	-49.121948	4.72	38038	262.899	1.30E-02	3.00E-01	-1.30E-01	7.58E-02	3.35E-01
5	singlet	-49.109290	5.06	40816	245.005	2.49E-02	-4.45E-01	1.65E-02	5.67E-02	4.48E-01
6	singlet	-49.108954	5.07	40890	244.563	3.95E-02	5.08E-01	-2.75E-02	-2.43E-01	5.64E-01
7	singlet	-49.107067	5.12	41304	242.112	3.06E-01	1.52	1.02E-01	-3.39E-01	1.56
8	singlet	-49.097225	5.39	43464	230.079	4.92E-04	4.21E-02	4.01E-02	-1.84E-02	6.10E-02
9	singlet	-49.091676	5.54	44682	223.807	1.11E-01	7.76E-02	8.97E-01	-8.36E-02	9.05E-01
10	singlet	-49.090756	5.56	44884	222.801	8.65E-04	-3.87E-02	-2.21E-02	6.59E-02	7.96E-02
11	singlet	-49.086947	5.67	45720	218.727	9.99E-03	-1.28E-02	-2.49E-01	-9.77E-02	2.68E-01
12	singlet	-49.085176	5.72	46108	216.883	8.58E-03	-2.35E-01	6.93E-02	3.28E-02	2.47E-01
13	singlet	-49.082980	5.78	46590	214.640	5.42E-03	-1.80E-01	-6.86E-02	-3.17E-02	1.95E-01
14	singlet	-49.080186	5.85	47203	211.851	2.25E-02	-2.20E-01	3.06E-01	-1.21E-01	3.96E-01
15	singlet	-49.071388	6.09	49134	203.525	2.85E-02	1.43E-01	1.77E-01	3.73E-01	4.37E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.36Osc. strength : 2.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-16.2240	107a	-3.6732	2.05
84a	-15.8571	107a	-3.6732	4.49
85a	-15.8037	107a	-3.6732	1.69
96a	-14.8593	107a	-3.6732	2.07
103a	-12.9915	107a	-3.6732	10.07
104a	-12.7488	107a	-3.6732	62.28
105a	-12.5339	107a	-3.6732	8.28

2 singlet∆E (eV): 4.43Osc. strength : 8.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.8061	108a	-2.9788	9.63
101a	-13.8061	109a	-2.5657	7.79
101a	-13.8061	110a	-2.1455	2.95
102a	-13.3514	108a	-2.9788	5.68
102a	-13.3514	109a	-2.5657	2.76
103a	-12.9915	108a	-2.9788	1.81
104a	-12.7488	108a	-2.9788	24.26
104a	-12.7488	109a	-2.5657	12.16
104a	-12.7488	110a	-2.1455	3.66
105a	-12.5339	108a	-2.9788	5.22

3 singlet∆E (eV): 4.56Osc. strength : 7.27E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.2521	109a	-2.5657	1.89
102a	-13.3514	108a	-2.9788	5.7
102a	-13.3514	109a	-2.5657	10.31
102a	-13.3514	110a	-2.1455	2.77
103a	-12.9915	108a	-2.9788	10.95
103a	-12.9915	109a	-2.5657	29.76
103a	-12.9915	110a	-2.1455	9.6
104a	-12.7488	108a	-2.9788	2.71
104a	-12.7488	109a	-2.5657	13.31
104a	-12.7488	110a	-2.1455	3.26

4 singlet∆E (eV): 4.72Osc. strength : 1.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.8297	108a	-2.9788	3.05
100a	-13.8297	110a	-2.1455	2.09
101a	-13.8061	108a	-2.9788	1.9
102a	-13.3514	108a	-2.9788	16.49
102a	-13.3514	110a	-2.1455	21.08
102a	-13.3514	111a	-1.9090	1.02
103a	-12.9915	108a	-2.9788	16.73
103a	-12.9915	110a	-2.1455	15.59
104a	-12.7488	109a	-2.5657	1.05
104a	-12.7488	110a	-2.1455	3.94

5 singlet∆E (eV): 5.06Osc. strength : 2.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1982	107a	-3.6732	2.61
100a	-13.8297	107a	-3.6732	1.13
101a	-13.8061	107a	-3.6732	5.68
104a	-12.7488	109a	-2.5657	1.67
105a	-12.5339	108a	-2.9788	9.83
106a	-11.6920	107a	-3.6732	1.95
106a	-11.6920	108a	-2.9788	42.96
106a	-11.6920	109a	-2.5657	16.01
106a	-11.6920	110a	-2.1455	6.86
106a	-11.6920	111a	-1.9090	1.02

6 singlet∆E (eV): 5.07Osc. strength : 3.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
73a	-17.0838	107a	-3.6732	1.11
85a	-15.8037	107a	-3.6732	2.66
88a	-15.6089	107a	-3.6732	1.37
89a	-15.5340	107a	-3.6732	1.13
91a	-15.3646	107a	-3.6732	3.71
92a	-15.3096	107a	-3.6732	1.67
93a	-15.1982	107a	-3.6732	13.58
94a	-15.0503	107a	-3.6732	1.63
95a	-14.9732	107a	-3.6732	2.51
96a	-14.8593	107a	-3.6732	2.59

Warning: Σc²_i < 50 %

7 singlet∆E (eV): 5.12Osc. strength : 3.06E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.3514	110a	-2.1455	1.21
104a	-12.7488	108a	-2.9788	5.8
105a	-12.5339	108a	-2.9788	45.2
105a	-12.5339	109a	-2.5657	27.37
106a	-11.6920	108a	-2.9788	6
106a	-11.6920	109a	-2.5657	4.61
106a	-11.6920	110a	-2.1455	1.46

8 singlet∆E (eV): 5.39Osc. strength : 4.92E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-15.1982	107a	-3.6732	1.73
106a	-11.6920	107a	-3.6732	91.6
106a	-11.6920	112a	-0.8136	1.46

9 singlet∆E (eV): 5.54Osc. strength : 1.11E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.3514	108a	-2.9788	5.46
102a	-13.3514	110a	-2.1455	2.27
104a	-12.7488	108a	-2.9788	2.73
104a	-12.7488	109a	-2.5657	2.7
104a	-12.7488	111a	-1.9090	1.18
105a	-12.5339	108a	-2.9788	7.38
105a	-12.5339	109a	-2.5657	25.72
105a	-12.5339	110a	-2.1455	38.8
105a	-12.5339	111a	-1.9090	2.82

10 singlet∆E (eV): 5.56Osc. strength : 8.65E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-16.4071	107a	-3.6732	1.69
84a	-15.8571	107a	-3.6732	6.27
85a	-15.8037	107a	-3.6732	8.24
86a	-15.7473	107a	-3.6732	1.31
87a	-15.6312	107a	-3.6732	2.97
88a	-15.6089	107a	-3.6732	15.59
89a	-15.5340	107a	-3.6732	11.14
91a	-15.3646	107a	-3.6732	3
92a	-15.3096	107a	-3.6732	12.33
93a	-15.1982	107a	-3.6732	20.99

11 singlet∆E (eV): 5.67Osc. strength : 9.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-16.3630	107a	-3.6732	1.38
82a	-16.0544	107a	-3.6732	1.39
86a	-15.7473	107a	-3.6732	32.65
87a	-15.6312	107a	-3.6732	10.51
89a	-15.5340	107a	-3.6732	26.5
90a	-15.4000	107a	-3.6732	1.68
91a	-15.3646	107a	-3.6732	12.9
96a	-14.8593	107a	-3.6732	5.7

12 singlet∆E (eV): 5.72Osc. strength : 8.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-16.2240	107a	-3.6732	1.16
84a	-15.8571	107a	-3.6732	1.02
85a	-15.8037	107a	-3.6732	27.91
86a	-15.7473	107a	-3.6732	18
88a	-15.6089	107a	-3.6732	1.34
89a	-15.5340	107a	-3.6732	28.91
90a	-15.4000	107a	-3.6732	1.08
92a	-15.3096	107a	-3.6732	5.75
93a	-15.1982	107a	-3.6732	1.69
95a	-14.9732	107a	-3.6732	1.75

13 singlet∆E (eV): 5.78Osc. strength : 5.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.3514	108a	-2.9788	1.35
103a	-12.9915	108a	-2.9788	1.3
106a	-11.6920	108a	-2.9788	10.73
106a	-11.6920	109a	-2.5657	57.88
106a	-11.6920	110a	-2.1455	21.41
106a	-11.6920	111a	-1.9090	1.47

14 singlet∆E (eV): 5.85Osc. strength : 2.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.1449	109a	-2.5657	1.21
102a	-13.3514	108a	-2.9788	24.77
102a	-13.3514	110a	-2.1455	4.19
102a	-13.3514	111a	-1.9090	1
103a	-12.9915	108a	-2.9788	16.27
103a	-12.9915	109a	-2.5657	1.23
103a	-12.9915	110a	-2.1455	10.67
103a	-12.9915	111a	-1.9090	2.59
104a	-12.7488	108a	-2.9788	5.68
104a	-12.7488	110a	-2.1455	6.12

15 singlet∆E (eV): 6.09Osc. strength : 2.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-14.8593	108a	-2.9788	2.56
96a	-14.8593	109a	-2.5657	1.34
100a	-13.8297	108a	-2.9788	1.11
102a	-13.3514	108a	-2.9788	3.63
102a	-13.3514	109a	-2.5657	2.99
102a	-13.3514	110a	-2.1455	3.87
103a	-12.9915	108a	-2.9788	16.01
103a	-12.9915	109a	-2.5657	9.94
103a	-12.9915	110a	-2.1455	4.48
104a	-12.7488	108a	-2.9788	2.1