/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto

JOB |

Atomic coordinates [Å]

57
/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_42
C	-2.016276	-0.823744	0.115627
C	-2.489123	0.498720	-0.291968
C	-1.610417	1.652542	-0.134162
C	-0.518231	1.593400	0.925802
C	-0.131052	0.184980	1.299064
C	-0.467507	-0.879447	0.252636
C	0.714811	2.487096	0.698122
H	0.342215	3.467869	0.391007
H	1.197419	2.620334	1.663848
H	-1.012269	1.995442	1.817505
C	-3.729581	0.682835	-0.916279
C	-4.797205	-0.344526	-1.016485
H	-5.473862	-0.039499	-1.815858
H	-4.351508	-1.306202	-1.266759
O	-4.036324	1.828382	-1.441519
O	-1.810191	2.723657	-0.701398
O	0.370812	-0.082792	2.358554
O	-2.662834	-1.834257	0.253417
O	0.076627	-0.409981	-0.984774
H	-0.424019	-0.771739	-1.719595
C	0.091720	-2.248718	0.605770
H	-0.375352	-2.581766	1.532125
H	-0.219506	-2.952719	-0.165327
C	-5.587616	-0.500746	0.303308
H	-4.870092	-0.762796	1.084543
C	-6.296905	0.791092	0.695020
H	-5.600740	1.616568	0.853520
H	-6.854520	0.650721	1.621105
H	-7.005151	1.099826	-0.076924
C	-6.571249	-1.655633	0.156932
H	-7.129777	-1.802498	1.081498
H	-6.055663	-2.588075	-0.075971
H	-7.293175	-1.457051	-0.638573
C	1.714295	2.059794	-0.345821
H	1.307351	1.905838	-1.341337
C	3.072207	2.136253	-0.236741
C	3.937926	2.092785	-1.473696
H	4.307383	3.101834	-1.672994
H	4.819744	1.464922	-1.338881
H	3.390662	1.760798	-2.355309
C	3.788150	2.550179	1.021990
H	4.753457	2.051072	1.103932
H	3.221975	2.355191	1.929813
H	3.991368	3.623155	0.977450
C	1.594870	-2.265148	0.802712
H	1.922072	-2.098196	1.824461
C	2.537087	-2.681508	-0.086273
C	3.951191	-2.949774	0.366290
H	4.110815	-4.030498	0.387668
H	4.148451	-2.564082	1.365578
H	4.688631	-2.543875	-0.327622
C	2.222648	-3.145364	-1.481262
H	2.954680	-2.769001	-2.196691
H	1.230659	-2.856959	-1.816685
H	2.289652	-4.235636	-1.513118
H	-3.266334	2.449255	-1.323183
Ag	2.480092	-0.196264	-0.045082

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	1.555815
C1	C2	1.462405
C1	O18	1.207543
C2	C3	1.458880
C2	C11	1.400856
C3	C4	1.523119
C3	O16	1.228395
C4	C7	1.539780
C4	C5	1.507607
C4	H10	1.095831
C5	C6	1.530104
C5	O17	1.202534
C6	C21	1.520639
C6	O19	1.430966
C7	C34	1.507107
C7	H8	1.093189
C7	H9	1.087791
C11	C12	1.485036
C11	O15	1.297014
C12	C24	1.546288
C12	H13	1.090827
C12	H14	1.089084
O15	H56	0.996178
O19	H20	0.959936
C21	C45	1.516086
C21	H22	1.089592
C21	H23	1.089527
C24	C26	1.524918
C24	C30	1.524048
C24	H25	1.092629
C26	H29	1.092166
C26	H27	1.091411
C26	H28	1.090079
C30	H33	1.092447
C30	H32	1.090652
C30	H31	1.090112
C34	Ag57	2.401393
C34	C36	1.364430
C34	H35	1.086443
C36	Ag57	2.414119
C36	C37	1.510436
C36	C41	1.506092
C37	H38	1.092885
C37	H39	1.090867
C37	H40	1.089475
C41	H44	1.092959
C41	H42	1.089789
C41	H43	1.087528
C45	Ag57	2.404715
C45	C47	1.360670
C45	H46	1.085774
C47	C48	1.508798
C47	C52	1.503339
C48	H49	1.092658
C48	H51	1.090910
C48	H50	1.089149
C52	H55	1.092793
C52	H53	1.090577
C52	H54	1.086153

Total SCF energy

	Value	Units
Total Energy	-1341.37718094	Eh
Nuclear Repulsion	3029.00864623	Eh
Electronic Energy	-4370.38582718	Eh
One Electron Energy	-7888.79142801	Eh
Two Electron Energy	3518.40560084	Eh
Potential Energy	-2586.71487240	Eh
Kinetic Energy	1245.33769146	Eh
Virial Ratio	2.07711923
Dispersion correction	-0.034931336	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-174.17700	176.80232	2.62532
y	8.09502	-8.34059	-0.24558
z	1.07793	-1.91805	-0.84011
μ [Debye]			7.03412

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	-49.295402	0.00	0	0.0000
1	singlet	-49.153149	3.87	31221	320.303	1.91E-03	-1.18E-01	-2.14E-02	-7.61E-02	1.42E-01
2	singlet	-49.140451	4.22	34008	294.053	1.69E-03	-8.04E-02	9.81E-02	1.71E-02	1.28E-01
3	singlet	-49.126122	4.61	37153	269.163	1.41E-03	-9.53E-03	9.35E-02	6.08E-02	1.11E-01
4	singlet	-49.113950	4.94	39824	251.108	2.87E-01	1.42	-4.50E-01	3.89E-01	1.54
5	singlet	-49.102713	5.24	42290	236.464	1.75E-01	-9.47E-01	-6.77E-01	-8.82E-02	1.16
6	singlet	-49.095455	5.44	43883	227.880	3.23E-02	4.71E-01	-9.98E-02	-9.90E-02	4.92E-01
7	singlet	-49.089463	5.60	45198	221.250	5.47E-03	-1.39E-01	-1.19E-01	-7.79E-02	1.99E-01
8	singlet	-49.079729	5.87	47335	211.264	3.17E-02	-3.51E-01	3.09E-01	3.61E-02	4.69E-01
9	singlet	-49.078177	5.91	47675	209.755	1.10E-01	8.23E-01	2.03E-01	-2.12E-01	8.74E-01
10	singlet	-49.075491	5.98	48265	207.193	5.21E-03	-2.87E-02	1.79E-01	5.02E-02	1.88E-01
11	singlet	-49.072913	6.05	48831	204.792	2.01E-02	2.72E-01	-2.33E-01	8.60E-02	3.68E-01
12	singlet	-49.061847	6.36	51259	195.089	9.76E-02	6.72E-02	6.67E-01	4.20E-01	7.91E-01
13	singlet	-49.060339	6.40	51590	193.837	1.65E-01	-9.21E-01	3.64E-01	2.74E-01	1.02
14	singlet	-49.056328	6.51	52471	190.585	2.47E-02	-1.94E-01	2.12E-01	2.68E-01	3.93E-01
15	singlet	-49.053213	6.59	53154	188.134	5.95E-02	9.80E-02	5.96E-01	-6.02E-02	6.07E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.87Osc. strength : 1.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5830	107a	-3.1545	6.39
101a	-13.5830	112a	-1.3236	5.53
102a	-13.1266	107a	-3.1545	2.92
103a	-12.9866	107a	-3.1545	2.8
104a	-12.8550	107a	-3.1545	3.36
104a	-12.8550	112a	-1.3236	4.64
105a	-12.4882	107a	-3.1545	60.27
105a	-12.4882	110a	-2.0626	1.52
105a	-12.4882	111a	-1.6592	1.48
106a	-12.2835	107a	-3.1545	2.73

2 singlet∆E (eV): 4.22Osc. strength : 1.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5830	107a	-3.1545	21.74
102a	-13.1266	107a	-3.1545	1.55
102a	-13.1266	112a	-1.3236	1.05
104a	-12.8550	107a	-3.1545	30.02
105a	-12.4882	107a	-3.1545	4.73
105a	-12.4882	110a	-2.0626	1.34
105a	-12.4882	112a	-1.3236	15.43
106a	-12.2835	107a	-3.1545	7.56
106a	-12.2835	112a	-1.3236	1.78

3 singlet∆E (eV): 4.61Osc. strength : 1.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.0377	109a	-2.3960	2.38
101a	-13.5830	109a	-2.3960	1.27
102a	-13.1266	108a	-2.8174	1.08
102a	-13.1266	109a	-2.3960	36.36
102a	-13.1266	110a	-2.0626	2.33
102a	-13.1266	111a	-1.6592	1.01
102a	-13.1266	112a	-1.3236	1.34
103a	-12.9866	109a	-2.3960	5.99
104a	-12.8550	109a	-2.3960	4.72
105a	-12.4882	109a	-2.3960	27.1

4 singlet∆E (eV): 4.94Osc. strength : 2.87E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.8550	107a	-3.1545	2.15
105a	-12.4882	107a	-3.1545	5.46
106a	-12.2835	107a	-3.1545	72.01
106a	-12.2835	109a	-2.3960	11.51
106a	-12.2835	112a	-1.3236	1.36

5 singlet∆E (eV): 5.24Osc. strength : 1.75E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.9866	108a	-2.8174	1.01
104a	-12.8550	107a	-3.1545	1.21
105a	-12.4882	109a	-2.3960	3.37
106a	-12.2835	107a	-3.1545	5.85
106a	-12.2835	108a	-2.8174	2
106a	-12.2835	109a	-2.3960	70.21
106a	-12.2835	110a	-2.0626	5.61
106a	-12.2835	111a	-1.6592	2.28
106a	-12.2835	112a	-1.3236	1.59

6 singlet∆E (eV): 5.44Osc. strength : 3.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.1266	108a	-2.8174	16.81
103a	-12.9866	107a	-3.1545	2.94
103a	-12.9866	108a	-2.8174	51.52
103a	-12.9866	109a	-2.3960	2.66
103a	-12.9866	110a	-2.0626	1.67
104a	-12.8550	108a	-2.8174	9.04
106a	-12.2835	108a	-2.8174	1.28

7 singlet∆E (eV): 5.60Osc. strength : 5.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5830	107a	-3.1545	3.63
102a	-13.1266	107a	-3.1545	50.52
102a	-13.1266	110a	-2.0626	1.05
102a	-13.1266	112a	-1.3236	1.26
103a	-12.9866	107a	-3.1545	17.44
104a	-12.8550	107a	-3.1545	3.62
105a	-12.4882	107a	-3.1545	9.34

8 singlet∆E (eV): 5.87Osc. strength : 3.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5830	108a	-2.8174	8.44
102a	-13.1266	107a	-3.1545	3.62
103a	-12.9866	107a	-3.1545	3.76
103a	-12.9866	108a	-2.8174	21.89
104a	-12.8550	107a	-3.1545	3.98
104a	-12.8550	108a	-2.8174	43.92
104a	-12.8550	109a	-2.3960	1.38

9 singlet∆E (eV): 5.91Osc. strength : 1.10E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5830	108a	-2.8174	1.68
102a	-13.1266	107a	-3.1545	19.62
102a	-13.1266	108a	-2.8174	3.03
102a	-13.1266	109a	-2.3960	1.38
103a	-12.9866	107a	-3.1545	42.84
103a	-12.9866	109a	-2.3960	3.78
103a	-12.9866	110a	-2.0626	3.16
103a	-12.9866	111a	-1.6592	1.53
103a	-12.9866	112a	-1.3236	1.69
104a	-12.8550	108a	-2.8174	10.21

10 singlet∆E (eV): 5.98Osc. strength : 5.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.8511	107a	-3.1545	2.89
102a	-13.1266	109a	-2.3960	11.91
103a	-12.9866	109a	-2.3960	2.52
104a	-12.8550	107a	-3.1545	9.79
104a	-12.8550	108a	-2.8174	2.61
104a	-12.8550	109a	-2.3960	11.04
105a	-12.4882	108a	-2.8174	2.02
105a	-12.4882	109a	-2.3960	38.28
105a	-12.4882	112a	-1.3236	4.28
106a	-12.2835	107a	-3.1545	1.05

11 singlet∆E (eV): 6.05Osc. strength : 2.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.8511	107a	-3.1545	4.62
102a	-13.1266	109a	-2.3960	7.99
103a	-12.9866	107a	-3.1545	1.45
103a	-12.9866	109a	-2.3960	1.99
104a	-12.8550	107a	-3.1545	19.67
104a	-12.8550	108a	-2.8174	1.52
104a	-12.8550	110a	-2.0626	1.3
104a	-12.8550	112a	-1.3236	1.08
105a	-12.4882	107a	-3.1545	5.39
105a	-12.4882	109a	-2.3960	10.19

12 singlet∆E (eV): 6.36Osc. strength : 9.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5830	107a	-3.1545	10.18
101a	-13.5830	110a	-2.0626	1.25
102a	-13.1266	110a	-2.0626	8.95
102a	-13.1266	111a	-1.6592	1.16
103a	-12.9866	107a	-3.1545	4.78
103a	-12.9866	110a	-2.0626	1.54
103a	-12.9866	111a	-1.6592	5.07
104a	-12.8550	107a	-3.1545	2.32
104a	-12.8550	108a	-2.8174	1.6
104a	-12.8550	109a	-2.3960	3.03

Warning: Σc²_i < 50 %

13 singlet∆E (eV): 6.40Osc. strength : 1.65E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.5830	107a	-3.1545	9.31
101a	-13.5830	112a	-1.3236	2.16
102a	-13.1266	107a	-3.1545	2.51
102a	-13.1266	110a	-2.0626	7.98
102a	-13.1266	112a	-1.3236	1.09
103a	-12.9866	108a	-2.8174	1
103a	-12.9866	109a	-2.3960	1.26
103a	-12.9866	110a	-2.0626	15.56
104a	-12.8550	107a	-3.1545	7.93
104a	-12.8550	110a	-2.0626	16.25

14 singlet∆E (eV): 6.51Osc. strength : 2.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-14.8511	108a	-2.8174	1.02
101a	-13.5830	107a	-3.1545	1.5
101a	-13.5830	108a	-2.8174	15.72
103a	-12.9866	108a	-2.8174	1.68
103a	-12.9866	111a	-1.6592	1.26
104a	-12.8550	110a	-2.0626	1.77
104a	-12.8550	111a	-1.6592	1.04
105a	-12.4882	108a	-2.8174	58.05
105a	-12.4882	109a	-2.3960	1.39
105a	-12.4882	110a	-2.0626	2.11

15 singlet∆E (eV): 6.59Osc. strength : 5.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-15.7618	108a	-2.8174	1.06
97a	-14.8511	107a	-3.1545	1.04
98a	-14.0377	107a	-3.1545	1.21
101a	-13.5830	107a	-3.1545	6.42
101a	-13.5830	109a	-2.3960	2.79
102a	-13.1266	107a	-3.1545	1.5
103a	-12.9866	110a	-2.0626	15.02
103a	-12.9866	111a	-1.6592	2.04
103a	-12.9866	113a	-0.8494	1.08
104a	-12.8550	110a	-2.0626	3.74