/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_23
C	1.330574	1.347359	-0.949583
C	2.319237	0.291475	-0.930006
C	1.888102	-1.062146	-1.219312
C	0.489389	-1.321018	-1.775033
C	-0.555097	-0.332984	-1.339940
C	-0.120162	0.941605	-0.636755
C	0.032424	-2.785382	-1.668254
H	-0.791813	-2.920995	-2.369014
H	0.851897	-3.408423	-2.015757
H	0.609690	-1.087205	-2.845882
C	3.689447	0.530472	-0.712774
C	4.322320	1.854429	-0.457489
H	5.282217	1.838997	-0.975742
H	3.708744	2.643647	-0.877946
O	4.520019	-0.458716	-0.699393
O	2.663680	-2.015022	-1.166728
O	-1.737331	-0.540494	-1.532252
O	1.508192	2.536844	-1.126431
O	-0.959972	1.988217	-1.029420
H	-0.371075	2.744005	-1.203498
C	-0.228956	0.674022	0.909577
H	-0.037067	-0.379785	1.117391
H	0.569162	1.234745	1.400435
C	4.580214	2.143413	1.045164
H	5.008268	3.148768	1.049508
C	3.290086	2.185017	1.858347
H	2.564567	2.876058	1.425770
H	3.495023	2.508627	2.878791
H	2.836221	1.191458	1.922311
C	5.598687	1.199218	1.674309
H	5.213394	0.181640	1.755804
H	5.849062	1.537444	2.680224
H	6.521292	1.158407	1.095101
C	-0.425799	-3.184812	-0.294554
H	-1.416867	-2.828208	-0.026441
C	0.198524	-3.975262	0.580340
C	-0.445688	-4.322426	1.892968
H	0.161369	-3.967005	2.729551
H	-1.447440	-3.905208	1.985560
H	-0.522505	-5.405967	2.003198
C	1.537963	-4.613963	0.365400
H	2.232406	-4.300448	1.148546
H	1.988301	-4.371105	-0.591469
H	1.446790	-5.699216	0.445716
C	-1.530312	1.146547	1.509185
H	-1.633152	2.227015	1.556896
C	-2.443364	0.414776	2.196769
C	-2.350877	-1.069262	2.391182
H	-2.061248	-1.273856	3.424776
H	-1.625403	-1.545674	1.737762
H	-3.320644	-1.545164	2.241075
C	-3.521784	1.095940	2.996383
H	-4.499398	0.644232	2.824145
H	-3.580640	2.164337	2.793933
H	-3.305410	0.966248	4.059433
H	4.002249	-1.305776	-0.856490
Ag	-3.114031	0.918279	-0.289317

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	1.538549
C1	C2	1.446627
C1	O18	1.215606
C2	C3	1.449781
C2	C11	1.407759
C3	C4	1.527167
C3	O16	1.229739
C4	C7	1.537719
C4	C5	1.502154
C4	H10	1.102660
C5	C6	1.519281
C5	O17	1.215616
C6	C21	1.573080
C6	O19	1.398164
C7	C34	1.502187
C7	H8	1.090331
C7	H9	1.086496
C11	C12	1.489483
C11	O15	1.291713
C12	C24	1.551769
C12	H13	1.090975
C12	H14	1.084493
O15	H56	1.005125
O19	H20	0.973816
C21	C45	1.508753
C21	H23	1.091945
C21	H22	1.091108
C24	C26	1.525591
C24	C30	1.524669
C24	H25	1.092697
C26	H29	1.094187
C26	H27	1.091347
C26	H28	1.089967
C30	H31	1.091127
C30	H32	1.090390
C30	H33	1.090113
C34	C36	1.334178
C34	H35	1.086861
C36	C37	1.502839
C36	C41	1.499412
C37	H38	1.093029
C37	H40	1.091839
C37	H39	1.089106
C41	H42	1.092639
C41	H44	1.092034
C41	H43	1.085073
C45	Ag57	2.407256
C45	C47	1.357175
C45	H46	1.086399
C47	C52	1.505442
C47	C48	1.499573
C48	H49	1.092731
C48	H51	1.090625
C48	H50	1.086388
C52	H55	1.092572
C52	H53	1.090612
C52	H54	1.089001

Total SCF energy

	Value	Units
Total Energy	-1341.36862958	Eh
Nuclear Repulsion	3016.56900539	Eh
Electronic Energy	-4357.93763497	Eh
One Electron Energy	-7864.48791393	Eh
Two Electron Energy	3506.55027896	Eh
Potential Energy	-2586.90436831	Eh
Kinetic Energy	1245.53573873	Eh
Virial Ratio	2.07694110
Dispersion correction	-0.036733781	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	231.39254	-232.89378	-1.50124
y	-76.34942	76.93549	0.58607
z	47.61809	-46.49859	1.11950
μ [Debye]			4.98768

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	-49.295088	0.00	0	0.0000
1	singlet	-49.134582	4.37	35227	283.877	3.12E-03	1.09E-03	-5.32E-02	1.62E-01	1.70E-01
2	singlet	-49.133121	4.41	35547	281.318	8.78E-03	2.46E-01	-4.09E-02	-1.36E-01	2.85E-01
3	singlet	-49.128268	4.54	36612	273.134	1.55E-03	7.33E-02	5.58E-02	7.38E-02	1.18E-01
4	singlet	-49.123175	4.68	37730	265.042	4.83E-03	-8.09E-02	8.69E-02	1.67E-01	2.05E-01
5	singlet	-49.111681	4.99	40253	248.432	2.37E-01	-1.33	-3.34E-01	-2.17E-01	1.39
6	singlet	-49.109398	5.05	40754	245.377	5.35E-02	6.16E-01	2.12E-01	8.58E-02	6.57E-01
7	singlet	-49.108071	5.09	41045	243.636	6.64E-03	-1.87E-01	-1.21E-02	-1.34E-01	2.30E-01
8	singlet	-49.093414	5.49	44262	225.929	3.08E-02	-4.88E-02	4.69E-01	8.16E-02	4.78E-01
9	singlet	-49.092484	5.51	44466	224.892	4.57E-02	4.38E-02	-5.73E-01	-8.69E-02	5.81E-01
10	singlet	-49.090383	5.57	44927	222.584	4.97E-03	6.84E-02	-1.74E-01	3.43E-02	1.90E-01
11	singlet	-49.089474	5.59	45127	221.600	2.78E-02	-9.37E-02	-4.40E-01	-2.83E-02	4.51E-01
12	singlet	-49.086365	5.68	45809	218.299	1.08E-02	8.75E-02	-2.43E-01	1.02E-01	2.78E-01
13	singlet	-49.084662	5.73	46183	216.533	1.06E-02	-2.71E-01	1.90E-04	4.07E-02	2.74E-01
14	singlet	-49.081206	5.82	46941	213.034	3.78E-02	-2.68E-01	3.83E-01	2.14E-01	5.15E-01
15	singlet	-49.071048	6.10	49171	203.375	7.00E-02	-3.89E-01	-8.03E-02	5.57E-01	6.84E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.37Osc. strength : 3.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-16.2319	107a	-3.6653	1.32
84a	-15.8659	107a	-3.6653	4.69
85a	-15.8182	107a	-3.6653	1.4
95a	-14.8349	107a	-3.6653	1.43
96a	-14.7991	107a	-3.6653	1.13
101a	-13.7590	107a	-3.6653	1.1
102a	-13.3308	107a	-3.6653	1.17
103a	-12.9925	107a	-3.6653	10.42
104a	-12.7258	107a	-3.6653	62.44
105a	-12.5169	107a	-3.6653	7.36

2 singlet∆E (eV): 4.41Osc. strength : 8.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-14.1404	109a	-2.5939	1.33
101a	-13.7590	108a	-3.0320	6.83
101a	-13.7590	109a	-2.5939	9.9
101a	-13.7590	110a	-2.1205	2.41
102a	-13.3308	108a	-3.0320	4.97
102a	-13.3308	109a	-2.5939	3.04
103a	-12.9925	108a	-3.0320	2.76
104a	-12.7258	108a	-3.0320	22.4
104a	-12.7258	109a	-2.5939	15.99
104a	-12.7258	110a	-2.1205	2.96

3 singlet∆E (eV): 4.54Osc. strength : 1.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.3308	108a	-3.0320	6.6
102a	-13.3308	109a	-2.5939	8.68
102a	-13.3308	110a	-2.1205	5.68
103a	-12.9925	108a	-3.0320	15.61
103a	-12.9925	109a	-2.5939	20.66
103a	-12.9925	110a	-2.1205	7.56
104a	-12.7258	108a	-3.0320	4.26
104a	-12.7258	109a	-2.5939	14.05
104a	-12.7258	110a	-2.1205	3.4
106a	-11.6389	108a	-3.0320	2.01

4 singlet∆E (eV): 4.68Osc. strength : 4.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.7590	108a	-3.0320	3.88
102a	-13.3308	108a	-3.0320	20.88
102a	-13.3308	109a	-2.5939	1.47
102a	-13.3308	110a	-2.1205	16.9
103a	-12.9925	108a	-3.0320	17.79
103a	-12.9925	110a	-2.1205	19.98
104a	-12.7258	110a	-2.1205	3.94

5 singlet∆E (eV): 4.99Osc. strength : 2.37E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.7258	108a	-3.0320	3.59
104a	-12.7258	109a	-2.5939	1.19
105a	-12.5169	108a	-3.0320	56.32
105a	-12.5169	109a	-2.5939	13.97
106a	-11.6389	108a	-3.0320	15.95
106a	-11.6389	109a	-2.5939	2.61
106a	-11.6389	110a	-2.1205	1.81

6 singlet∆E (eV): 5.05Osc. strength : 5.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.7258	108a	-3.0320	2.61
105a	-12.5169	108a	-3.0320	11.46
105a	-12.5169	109a	-2.5939	6.02
106a	-11.6389	107a	-3.6653	1.64
106a	-11.6389	108a	-3.0320	38.24
106a	-11.6389	109a	-2.5939	27.39
106a	-11.6389	110a	-2.1205	5.41
106a	-11.6389	111a	-1.8865	1.27

7 singlet∆E (eV): 5.09Osc. strength : 6.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
75a	-16.8880	107a	-3.6653	1.52
81a	-16.2319	107a	-3.6653	1.47
85a	-15.8182	107a	-3.6653	3.81
89a	-15.5026	107a	-3.6653	1.27
90a	-15.4474	107a	-3.6653	1.96
91a	-15.3966	107a	-3.6653	2.02
92a	-15.2703	107a	-3.6653	13.78
93a	-15.2082	107a	-3.6653	1.44
94a	-15.0830	107a	-3.6653	7.66
95a	-14.8349	107a	-3.6653	3.29

Warning: Σc²_i < 50 %

8 singlet∆E (eV): 5.49Osc. strength : 3.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.7258	109a	-2.5939	1.27
105a	-12.5169	108a	-3.0320	2.28
105a	-12.5169	109a	-2.5939	7.24
105a	-12.5169	110a	-2.1205	13.58
106a	-11.6389	107a	-3.6653	46.07
106a	-11.6389	109a	-2.5939	14.04
106a	-11.6389	110a	-2.1205	4.58

9 singlet∆E (eV): 5.51Osc. strength : 4.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.2703	107a	-3.6653	1.34
102a	-13.3308	108a	-3.0320	2.1
104a	-12.7258	108a	-3.0320	1.16
104a	-12.7258	109a	-2.5939	1.75
104a	-12.7258	110a	-2.1205	1.07
105a	-12.5169	108a	-3.0320	2.52
105a	-12.5169	109a	-2.5939	11.34
105a	-12.5169	110a	-2.1205	20.2
105a	-12.5169	111a	-1.8865	1.09
106a	-11.6389	107a	-3.6653	38.91

10 singlet∆E (eV): 5.57Osc. strength : 4.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-15.8659	107a	-3.6653	7.21
85a	-15.8182	107a	-3.6653	11.76
86a	-15.7360	107a	-3.6653	1.15
87a	-15.6268	107a	-3.6653	6.33
89a	-15.5026	107a	-3.6653	9.63
90a	-15.4474	107a	-3.6653	11.14
91a	-15.3966	107a	-3.6653	1.49
92a	-15.2703	107a	-3.6653	22.24
93a	-15.2082	107a	-3.6653	2.36
94a	-15.0830	107a	-3.6653	5.31

11 singlet∆E (eV): 5.59Osc. strength : 2.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-15.2703	107a	-3.6653	1.03
102a	-13.3308	108a	-3.0320	3.88
103a	-12.9925	108a	-3.0320	2.18
104a	-12.7258	108a	-3.0320	1.87
105a	-12.5169	109a	-2.5939	8.48
105a	-12.5169	110a	-2.1205	9.73
106a	-11.6389	107a	-3.6653	3.27
106a	-11.6389	108a	-3.0320	10.79
106a	-11.6389	109a	-2.5939	34.21
106a	-11.6389	110a	-2.1205	16.01

12 singlet∆E (eV): 5.68Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-16.4302	107a	-3.6653	1.83
86a	-15.7360	107a	-3.6653	40.72
87a	-15.6268	107a	-3.6653	13.31
89a	-15.5026	107a	-3.6653	6.18
90a	-15.4474	107a	-3.6653	1.6
91a	-15.3966	107a	-3.6653	20.98
92a	-15.2703	107a	-3.6653	2.07
95a	-14.8349	107a	-3.6653	2.53
96a	-14.7991	107a	-3.6653	1.82
106a	-11.6389	107a	-3.6653	1.75

13 singlet∆E (eV): 5.73Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-16.0694	107a	-3.6653	1.99
85a	-15.8182	107a	-3.6653	23.11
86a	-15.7360	107a	-3.6653	15.3
87a	-15.6268	107a	-3.6653	23.03
89a	-15.5026	107a	-3.6653	11.41
91a	-15.3966	107a	-3.6653	2.49
92a	-15.2703	107a	-3.6653	9.58
95a	-14.8349	107a	-3.6653	2.58
96a	-14.7991	107a	-3.6653	1.58

14 singlet∆E (eV): 5.82Osc. strength : 3.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-16.1803	109a	-2.5939	1.15
100a	-14.0876	109a	-2.5939	1.18
102a	-13.3308	108a	-3.0320	25.33
102a	-13.3308	110a	-2.1205	6.39
103a	-12.9925	108a	-3.0320	8.31
103a	-12.9925	109a	-2.5939	1.31
103a	-12.9925	110a	-2.1205	11.75
103a	-12.9925	111a	-1.8865	1.64
104a	-12.7258	108a	-3.0320	5.36
104a	-12.7258	110a	-2.1205	7.89

15 singlet∆E (eV): 6.10Osc. strength : 7.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-14.8349	108a	-3.0320	1.76
96a	-14.7991	108a	-3.0320	1.5
102a	-13.3308	108a	-3.0320	1.41
102a	-13.3308	109a	-2.5939	4.59
102a	-13.3308	110a	-2.1205	7.22
103a	-12.9925	107a	-3.6653	1.16
103a	-12.9925	108a	-3.0320	23.03
103a	-12.9925	109a	-2.5939	18.68
103a	-12.9925	110a	-2.1205	3.87
104a	-12.7258	108a	-3.0320	11.67

Final results


Total Energy	-1341.36862958	Eh
Final Single Point Energy	-1341.2448578
Nuclear Repulsion	3016.56900539	Eh
Dispersion correction	-0.036733781	Eh

Report data

This HTML file

Title:	/Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255030
Program:	Orca 5.0.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O5Ag
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO