/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto

JOB |

Atomic coordinates [Å]

57
/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_10
C	2.151860	0.984801	-0.042695
C	2.529925	-0.408788	0.126724
C	1.559606	-1.466851	-0.039975
C	0.089032	-1.112553	-0.249006
C	-0.044225	0.223999	-0.956398
C	0.650849	1.366226	-0.243534
C	-0.734133	-2.222798	-0.898262
H	-0.412885	-2.334738	-1.933471
H	-0.503024	-3.158695	-0.393857
H	-0.265514	-0.968486	0.780950
C	3.864563	-0.777194	0.418833
C	5.009103	0.151952	0.589111
H	4.682852	1.050515	1.106322
H	5.757215	-0.366310	1.190811
O	4.176663	-2.023141	0.543349
O	1.848756	-2.661862	0.025027
O	-0.658899	0.354916	-1.980134
O	2.915555	1.928048	-0.065568
O	0.601895	2.525740	-0.997441
H	1.474692	2.936132	-0.914155
C	0.037771	1.585801	1.169747
H	0.412827	0.817476	1.848647
H	0.477090	2.523114	1.522848
C	5.640046	0.558422	-0.766720
H	4.848570	0.985618	-1.386365
C	6.678667	1.645034	-0.513255
H	7.133350	1.965314	-1.450819
H	7.478071	1.279061	0.135138
H	6.229605	2.519330	-0.040784
C	6.247970	-0.635101	-1.495500
H	5.508322	-1.399871	-1.736153
H	7.028710	-1.106490	-0.894710
H	6.700009	-0.311220	-2.433118
C	-2.230295	-1.976286	-0.905497
H	-2.638342	-1.607507	-1.842841
C	-3.118618	-2.396454	0.039956
C	-4.600785	-2.402259	-0.237848
H	-4.858834	-1.845623	-1.137911
H	-4.920425	-3.436971	-0.383379
H	-5.179441	-2.016740	0.602554
C	-2.699609	-3.114690	1.293594
H	-3.288768	-2.789971	2.151614
H	-1.644032	-2.997444	1.528923
H	-2.895880	-4.182496	1.167659
C	-1.463637	1.684823	1.402757
H	-1.713976	1.404434	2.424649
C	-2.466203	2.345597	0.743117
C	-2.346611	3.049756	-0.577133
H	-2.127081	4.102152	-0.375755
H	-3.296631	3.023554	-1.110940
H	-1.556809	2.673548	-1.216573
C	-3.756033	2.628455	1.478896
H	-3.836998	2.088550	2.421487
H	-4.632245	2.417460	0.864740
H	-3.789923	3.697848	1.701484
H	3.358989	-2.577269	0.365294
Ag	-2.668808	-0.008547	0.305593

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	1.561684
C1	C2	1.453866
C1	O18	1.213865
C2	C3	1.445270
C2	C11	1.415030
C3	C4	1.527026
C3	O16	1.231213
C4	C7	1.527016
C4	C5	1.518069
C4	H10	1.098757
C5	C6	1.515251
C5	O17	1.201249
C6	C21	1.556098
C6	O19	1.383924
C7	C34	1.516351
C7	H8	1.089674
C7	H9	1.087998
C11	C12	1.484008
C11	O15	1.290463
C12	C24	1.549705
C12	H14	1.091013
C12	H13	1.086905
O15	H56	1.003669
O19	H20	0.968056
C21	C45	1.522605
C21	H23	1.093726
C21	H22	1.091740
C24	C30	1.524857
C24	C26	1.524370
C24	H25	1.092195
C26	H28	1.092427
C26	H29	1.090541
C26	H27	1.090111
C30	H32	1.092113
C30	H31	1.090810
C30	H33	1.090122
C34	Ag57	2.351814
C34	C36	1.363650
C34	H35	1.086791
C36	Ag57	2.444380
C36	C37	1.507988
C36	C41	1.504340
C37	H39	1.092693
C37	H40	1.090753
C37	H38	1.089287
C41	H44	1.092974
C41	H42	1.090298
C41	H43	1.087828
C45	Ag57	2.350257
C45	C47	1.369995
C45	H46	1.088830
C47	Ag57	2.403013
C47	C52	1.511635
C47	C48	1.501067
C48	H49	1.093748
C48	H50	1.090034
C48	H51	1.083607
C52	H55	1.092838
C52	H54	1.090621
C52	H53	1.089280

Total SCF energy

	Value	Units
Total Energy	-1341.37587156	Eh
Nuclear Repulsion	3008.90946541	Eh
Electronic Energy	-4350.28533697	Eh
One Electron Energy	-7848.25151959	Eh
Two Electron Energy	3497.96618262	Eh
Potential Energy	-2586.66201046	Eh
Kinetic Energy	1245.28613890	Eh
Virial Ratio	2.07716277
Dispersion correction	-0.034358434	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	188.76355	-191.39711	-2.63356
y	2.80214	-3.11633	-0.31418
z	-17.77873	19.34252	1.56379
μ [Debye]			7.82602

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	-49.295354	0.00	0	0.0000
1	singlet	-49.136406	4.33	34885	286.660	1.13E-04	1.80E-02	-8.13E-03	-2.61E-02	3.27E-02
2	singlet	-49.127208	4.58	36904	270.979	2.43E-03	-1.02E-01	1.04E-01	1.16E-02	1.47E-01
3	singlet	-49.126100	4.61	37147	269.204	5.02E-03	-1.89E-01	3.31E-02	8.65E-02	2.10E-01
4	singlet	-49.110335	5.03	40607	246.267	3.74E-01	-1.73	1.05E-01	-1.18E-01	1.74
5	singlet	-49.084075	5.75	46370	215.658	8.53E-02	1.57E-02	-7.73E-01	8.34E-02	7.78E-01
6	singlet	-49.082350	5.80	46749	213.912	3.96E-02	-4.96E-01	1.27E-01	1.26E-01	5.28E-01
7	singlet	-49.079646	5.87	47342	211.230	4.61E-03	1.52E-02	-1.72E-01	4.56E-02	1.79E-01
8	singlet	-49.077876	5.92	47731	209.511	7.08E-02	-3.47E-01	-5.80E-01	-1.76E-01	6.99E-01
9	singlet	-49.073529	6.04	48685	205.406	1.01E-01	-4.36E-01	7.02E-01	-2.15E-02	8.27E-01
10	singlet	-49.069792	6.14	49505	202.002	1.71E-02	2.96E-01	1.51E-01	-5.60E-02	3.37E-01
11	singlet	-49.068963	6.16	49687	201.263	9.39E-02	5.90E-01	-4.67E-01	2.34E-01	7.89E-01
12	singlet	-49.066465	6.23	50235	199.066	6.79E-02	-2.58E-02	-5.58E-01	3.64E-01	6.67E-01
13	singlet	-49.061209	6.37	51389	194.598	1.43E-01	-8.57E-01	-2.28E-01	3.60E-01	9.57E-01
14	singlet	-49.058527	6.44	51977	192.394	4.57E-03	1.41E-01	-7.89E-02	5.24E-02	1.70E-01
15	singlet	-49.056860	6.49	52343	191.049	3.12E-02	4.09E-01	-1.21E-01	-1.20E-01	4.43E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.33Osc. strength : 1.13E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.0079	110a	-2.2380	1.06
98a	-14.0079	112a	-1.7946	4.41
102a	-13.4151	110a	-2.2380	1.19
102a	-13.4151	112a	-1.7946	3.45
104a	-12.8740	107a	-2.9882	2.51
104a	-12.8740	109a	-2.4940	1.74
104a	-12.8740	110a	-2.2380	4.7
104a	-12.8740	111a	-2.0502	1.77
104a	-12.8740	112a	-1.7946	13.15
105a	-12.6400	107a	-2.9882	20.81

2 singlet∆E (eV): 4.58Osc. strength : 2.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.0079	107a	-2.9882	2.08
98a	-14.0079	109a	-2.4940	1.38
101a	-13.5885	107a	-2.9882	2
102a	-13.4151	107a	-2.9882	1.62
103a	-13.0618	110a	-2.2380	3.93
103a	-13.0618	111a	-2.0502	7.36
103a	-13.0618	112a	-1.7946	3.23
104a	-12.8740	107a	-2.9882	9.09
104a	-12.8740	109a	-2.4940	3.6
104a	-12.8740	110a	-2.2380	1.83

Warning: Σc²_i < 50 %

3 singlet∆E (eV): 4.61Osc. strength : 5.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.0844	107a	-2.9882	1.26
97a	-14.0844	111a	-2.0502	1.01
101a	-13.5885	107a	-2.9882	5.11
101a	-13.5885	111a	-2.0502	1.54
103a	-13.0618	107a	-2.9882	25.82
103a	-13.0618	109a	-2.4940	3.25
103a	-13.0618	111a	-2.0502	1.62
104a	-12.8740	110a	-2.2380	1.25
104a	-12.8740	111a	-2.0502	2.33
105a	-12.6400	107a	-2.9882	3.78

Warning: Σc²_i < 50 %

4 singlet∆E (eV): 5.03Osc. strength : 3.74E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-13.0618	107a	-2.9882	1.71
104a	-12.8740	107a	-2.9882	1.7
105a	-12.6400	107a	-2.9882	2.16
106a	-12.4522	107a	-2.9882	71.49
106a	-12.4522	109a	-2.4940	10.46
106a	-12.4522	110a	-2.2380	1.57
106a	-12.4522	111a	-2.0502	3.12

5 singlet∆E (eV): 5.75Osc. strength : 8.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.4151	108a	-2.8182	4.7
104a	-12.8740	108a	-2.8182	5.72
104a	-12.8740	110a	-2.2380	1.44
104a	-12.8740	111a	-2.0502	1.28
105a	-12.6400	109a	-2.4940	1.42
105a	-12.6400	110a	-2.2380	2.6
105a	-12.6400	111a	-2.0502	1.68
106a	-12.4522	108a	-2.8182	3.63
106a	-12.4522	109a	-2.4940	6.43
106a	-12.4522	110a	-2.2380	17.53

Warning: Σc²_i < 50 %

6 singlet∆E (eV): 5.80Osc. strength : 3.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.8690	108a	-2.8182	1.14
100a	-13.6890	108a	-2.8182	4.06
101a	-13.5885	107a	-2.9882	1.85
101a	-13.5885	108a	-2.8182	29.99
102a	-13.4151	108a	-2.8182	11.88
103a	-13.0618	108a	-2.8182	25.97
103a	-13.0618	109a	-2.4940	1.11
104a	-12.8740	107a	-2.9882	1.18
104a	-12.8740	108a	-2.8182	6.99

7 singlet∆E (eV): 5.87Osc. strength : 4.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.6890	107a	-2.9882	1.64
101a	-13.5885	107a	-2.9882	1.25
101a	-13.5885	109a	-2.4940	1.38
102a	-13.4151	108a	-2.8182	1.98
103a	-13.0618	107a	-2.9882	32.64
103a	-13.0618	109a	-2.4940	4.27
104a	-12.8740	107a	-2.9882	1.52
104a	-12.8740	108a	-2.8182	3.82
105a	-12.6400	107a	-2.9882	6.6
105a	-12.6400	110a	-2.2380	4.31

8 singlet∆E (eV): 5.92Osc. strength : 7.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5885	107a	-2.9882	1.97
102a	-13.4151	108a	-2.8182	27.46
103a	-13.0618	107a	-2.9882	2.62
103a	-13.0618	109a	-2.4940	1.56
104a	-12.8740	108a	-2.8182	35.55
104a	-12.8740	110a	-2.2380	1.04
105a	-12.6400	108a	-2.8182	1.41
105a	-12.6400	110a	-2.2380	2.1
105a	-12.6400	111a	-2.0502	2.01
106a	-12.4522	108a	-2.8182	2.96

9 singlet∆E (eV): 6.04Osc. strength : 1.01E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.0079	107a	-2.9882	1.43
98a	-14.0079	110a	-2.2380	1.15
98a	-14.0079	111a	-2.0502	1.23
101a	-13.5885	107a	-2.9882	4.37
102a	-13.4151	107a	-2.9882	1.77
102a	-13.4151	109a	-2.4940	9
103a	-13.0618	109a	-2.4940	1.74
104a	-12.8740	107a	-2.9882	36.15
104a	-12.8740	109a	-2.4940	6.16
104a	-12.8740	111a	-2.0502	1.93

10 singlet∆E (eV): 6.14Osc. strength : 1.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5885	109a	-2.4940	1.82
101a	-13.5885	110a	-2.2380	2.25
101a	-13.5885	111a	-2.0502	2.02
101a	-13.5885	112a	-1.7946	1.76
102a	-13.4151	107a	-2.9882	1.31
103a	-13.0618	109a	-2.4940	4.07
103a	-13.0618	110a	-2.2380	7.71
103a	-13.0618	111a	-2.0502	17.21
103a	-13.0618	112a	-1.7946	13.4
104a	-12.8740	109a	-2.4940	6.59

11 singlet∆E (eV): 6.16Osc. strength : 9.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.0079	107a	-2.9882	2.86
98a	-14.0079	109a	-2.4940	1.98
98a	-14.0079	110a	-2.2380	1.44
99a	-13.8557	107a	-2.9882	1.28
101a	-13.5885	109a	-2.4940	2.47
102a	-13.4151	107a	-2.9882	9.67
102a	-13.4151	108a	-2.8182	1.21
102a	-13.4151	109a	-2.4940	7.46
102a	-13.4151	111a	-2.0502	3.54
103a	-13.0618	107a	-2.9882	1.73

Warning: Σc²_i < 50 %

12 singlet∆E (eV): 6.23Osc. strength : 6.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.0079	107a	-2.9882	2.02
101a	-13.5885	107a	-2.9882	4.9
101a	-13.5885	109a	-2.4940	4.23
101a	-13.5885	110a	-2.2380	1.27
102a	-13.4151	107a	-2.9882	9.69
102a	-13.4151	109a	-2.4940	8.87
103a	-13.0618	109a	-2.4940	5.93
103a	-13.0618	110a	-2.2380	7.05
103a	-13.0618	111a	-2.0502	2.11
104a	-12.8740	107a	-2.9882	16.04

13 singlet∆E (eV): 6.37Osc. strength : 1.43E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.0079	107a	-2.9882	1.65
101a	-13.5885	107a	-2.9882	3.88
101a	-13.5885	109a	-2.4940	4.32
101a	-13.5885	110a	-2.2380	2.91
101a	-13.5885	111a	-2.0502	2.82
102a	-13.4151	107a	-2.9882	7.29
102a	-13.4151	109a	-2.4940	3.31
103a	-13.0618	107a	-2.9882	2.85
103a	-13.0618	109a	-2.4940	3.37
103a	-13.0618	110a	-2.2380	4.27

Warning: Σc²_i < 50 %

14 singlet∆E (eV): 6.44Osc. strength : 4.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.0079	108a	-2.8182	1.32
100a	-13.6890	108a	-2.8182	1.12
101a	-13.5885	108a	-2.8182	4.5
102a	-13.4151	108a	-2.8182	14.6
102a	-13.4151	110a	-2.2380	1.64
104a	-12.8740	108a	-2.8182	4.42
104a	-12.8740	110a	-2.2380	1.77
104a	-12.8740	111a	-2.0502	4.93
104a	-12.8740	112a	-1.7946	3.4
105a	-12.6400	108a	-2.8182	27.14

15 singlet∆E (eV): 6.49Osc. strength : 3.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.0079	107a	-2.9882	2.73
98a	-14.0079	108a	-2.8182	1.21
98a	-14.0079	110a	-2.2380	1.47
102a	-13.4151	107a	-2.9882	1.07
104a	-12.8740	107a	-2.9882	2.45
104a	-12.8740	108a	-2.8182	1.18
104a	-12.8740	109a	-2.4940	1.98
104a	-12.8740	111a	-2.0502	2.41
105a	-12.6400	108a	-2.8182	8.58
105a	-12.6400	109a	-2.4940	4.91

Warning: Σc²_i < 50 %

Final results


Total Energy	-1341.37587156	Eh
Final Single Point Energy	-1341.25128247
Nuclear Repulsion	3008.90946541	Eh
Dispersion correction	-0.034358434	Eh

Report data

This HTML file

Title:	/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255189
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