/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto

JOB |

Atomic coordinates [Å]

57
/Hum_Ag_cis_keto/TD-DFT Humulone_Ag_cisKeto_13
C	-0.883543	-0.550040	-0.406012
C	-1.867456	-0.369472	0.630345
C	-1.601083	0.580288	1.684857
C	-0.469872	1.578034	1.548627
C	0.687584	1.127935	0.711618
C	0.570093	-0.174567	-0.057340
C	-1.037777	2.891663	0.911458
H	-1.914264	3.174469	1.491052
H	-0.283619	3.662795	1.067176
H	-0.109812	1.819716	2.549760
C	-3.115869	-1.021078	0.613019
C	-3.586149	-1.903641	-0.492393
H	-3.393303	-1.390270	-1.436943
H	-2.899999	-2.758468	-0.513534
O	-3.920568	-0.874568	1.608230
O	-2.346135	0.708709	2.660102
O	1.713290	1.777415	0.652990
O	-1.039295	-1.047640	-1.506160
O	1.290717	-0.080348	-1.254411
H	0.713847	-0.478273	-1.931665
C	1.158861	-1.321501	0.823350
H	0.598203	-1.382967	1.758196
H	0.965335	-2.246774	0.280947
C	-5.039816	-2.372254	-0.414474
H	-5.229573	-2.755541	0.590660
C	-6.010437	-1.225865	-0.688938
H	-7.041360	-1.576490	-0.642640
H	-5.848070	-0.815427	-1.689348
H	-5.908098	-0.417713	0.035215
C	-5.251186	-3.509328	-1.410580
H	-4.597686	-4.357252	-1.198921
H	-5.051040	-3.177911	-2.432441
H	-6.280494	-3.865710	-1.375235
C	-1.328992	2.755297	-0.555534
H	-0.465978	2.852185	-1.210048
C	-2.510671	2.528955	-1.129195
C	-2.626117	2.394943	-2.619119
H	-1.667174	2.529749	-3.116670
H	-3.014692	1.407827	-2.882756
H	-3.328848	3.128221	-3.020185
C	-3.806041	2.385196	-0.386887
H	-4.505422	3.163908	-0.697999
H	-3.704900	2.437677	0.695022
H	-4.279038	1.432410	-0.639537
C	2.625488	-1.187762	1.157621
H	2.853401	-0.622577	2.058019
C	3.645842	-1.884360	0.595561
C	3.469303	-2.851339	-0.541431
H	4.298787	-2.778644	-1.245171
H	2.541752	-2.711652	-1.090184
H	3.487225	-3.870359	-0.146646
C	5.010270	-1.891560	1.233288
H	5.803203	-1.738706	0.500343
H	5.105618	-1.148405	2.023683
H	5.185369	-2.875677	1.674606
H	-3.483928	-0.251299	2.273278
Ag	3.471459	0.521824	-0.377668

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	1.541301
C1	C2	1.440391
C1	O18	1.217452
C2	C3	1.443951
C2	C11	1.408341
C3	C4	1.514495
C3	O16	1.233976
C4	C7	1.566564
C4	C5	1.497624
C4	H10	1.091018
C5	C6	1.517106
C5	O17	1.215456
C6	C21	1.561320
C6	O19	1.400412
C7	C34	1.501821
C7	H9	1.089792
C7	H8	1.088181
C11	C12	1.490643
C11	O15	1.288197
C12	C24	1.529319
C12	H14	1.096348
C12	H13	1.092206
O15	H56	1.010647
O19	H20	0.974575
C21	C45	1.510172
C21	H22	1.091812
C21	H23	1.089855
C24	C26	1.526972
C24	C30	1.526382
C24	H25	1.092342
C26	H28	1.093454
C26	H29	1.089945
C26	H27	1.089901
C30	H32	1.092747
C30	H31	1.091255
C30	H33	1.089831
C34	C36	1.332923
C34	H35	1.087460
C36	C37	1.500387
C36	C41	1.499890
C37	H39	1.093112
C37	H40	1.091962
C37	H38	1.088715
C41	H44	1.093325
C41	H42	1.091933
C41	H43	1.087893
C45	Ag57	2.448564
C45	C47	1.357307
C45	H46	1.087242
C47	C52	1.506125
C47	C48	1.502985
C48	H51	1.092968
C48	H49	1.090219
C48	H50	1.086735
C52	H55	1.092661
C52	H53	1.090557
C52	H54	1.089080

Total SCF energy

	Value	Units
Total Energy	-1341.37506332	Eh
Nuclear Repulsion	3007.82133292	Eh
Electronic Energy	-4349.19639624	Eh
One Electron Energy	-7847.24612845	Eh
Two Electron Energy	3498.04973221	Eh
Potential Energy	-2586.91798166	Eh
Kinetic Energy	1245.54291834	Eh
Virial Ratio	2.07694006
Dispersion correction	-0.036728693	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-267.80857	270.16943	2.36086
y	-49.03970	48.09992	-0.93978
z	17.16888	-17.21547	-0.04659
μ [Debye]			6.45989

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	-49.295324	0.00	0	0.0000
1	singlet	-49.134849	4.37	35220	283.933	2.49E-03	-1.13E-01	-9.07E-02	4.75E-02	1.52E-01
2	singlet	-49.134240	4.38	35354	282.858	7.56E-03	-2.24E-01	1.39E-01	-2.06E-02	2.65E-01
3	singlet	-49.128709	4.53	36568	273.469	1.28E-03	-5.46E-02	9.03E-02	-1.95E-02	1.07E-01
4	singlet	-49.120312	4.76	38410	260.348	9.35E-03	2.65E-01	-8.96E-02	-3.92E-02	2.83E-01
5	singlet	-49.118012	4.82	38915	256.971	5.31E-02	-5.52E-01	-3.70E-01	8.48E-02	6.70E-01
6	singlet	-49.113232	4.95	39964	250.225	7.96E-03	-2.02E-01	-1.47E-01	-5.62E-02	2.56E-01
7	singlet	-49.107987	5.10	41116	243.219	1.88E-01	-1.05	-6.05E-01	-1.53E-01	1.22
8	singlet	-49.097761	5.38	43360	230.630	6.20E-02	2.50E-01	1.31E-02	-6.39E-01	6.86E-01
9	singlet	-49.093286	5.50	44342	225.522	1.23E-03	-2.15E-02	8.90E-02	-2.78E-02	9.58E-02
10	singlet	-49.092366	5.52	44544	224.500	3.48E-02	1.01E-01	-3.11E-01	-3.87E-01	5.07E-01
11	singlet	-49.089825	5.59	45102	221.724	3.06E-03	-2.25E-02	-8.10E-02	-1.23E-01	1.49E-01
12	singlet	-49.087622	5.65	45585	219.372	3.66E-02	-3.32E-01	3.83E-01	7.93E-02	5.14E-01
13	singlet	-49.086151	5.69	45908	217.829	1.61E-02	3.00E-01	-5.17E-02	-1.51E-01	3.40E-01
14	singlet	-49.084761	5.73	46213	216.391	7.67E-03	-8.05E-02	1.91E-01	-1.08E-01	2.33E-01
15	singlet	-49.079027	5.89	47471	210.655	6.89E-02	-5.85E-01	3.53E-01	1.01E-01	6.91E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.37Osc. strength : 2.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-16.3210	107a	-3.6822	1.11
83a	-15.8990	107a	-3.6822	1.44
84a	-15.8612	107a	-3.6822	2.44
87a	-15.6193	107a	-3.6822	1.57
96a	-14.8399	107a	-3.6822	1.63
101a	-13.7999	107a	-3.6822	1.24
101a	-13.7999	108a	-2.9530	1.59
102a	-13.2387	107a	-3.6822	3.1
103a	-12.9542	107a	-3.6822	12.96
104a	-12.7125	107a	-3.6822	51.72

2 singlet∆E (eV): 4.38Osc. strength : 7.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-13.7999	108a	-2.9530	10.34
101a	-13.7999	109a	-2.5315	5.11
101a	-13.7999	110a	-2.1563	3.11
102a	-13.2387	108a	-2.9530	4.19
102a	-13.2387	109a	-2.5315	2.34
103a	-12.9542	107a	-3.6822	1.35
103a	-12.9542	108a	-2.9530	3.66
104a	-12.7125	107a	-3.6822	6.87
104a	-12.7125	108a	-2.9530	27.35
104a	-12.7125	109a	-2.5315	5.84

3 singlet∆E (eV): 4.53Osc. strength : 1.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.2387	108a	-2.9530	6.4
102a	-13.2387	109a	-2.5315	11.93
102a	-13.2387	110a	-2.1563	1.84
103a	-12.9542	108a	-2.9530	4.8
103a	-12.9542	109a	-2.5315	23.34
103a	-12.9542	110a	-2.1563	5.99
103a	-12.9542	111a	-1.8457	1.54
104a	-12.7125	108a	-2.9530	2.29
104a	-12.7125	109a	-2.5315	21.69
104a	-12.7125	110a	-2.1563	3.15

4 singlet∆E (eV): 4.76Osc. strength : 9.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.2098	110a	-2.1563	1.2
100a	-13.8889	108a	-2.9530	2.4
100a	-13.8889	110a	-2.1563	2.01
101a	-13.7999	108a	-2.9530	2.1
102a	-13.2387	108a	-2.9530	12.56
102a	-13.2387	110a	-2.1563	19.52
102a	-13.2387	111a	-1.8457	1.75
103a	-12.9542	108a	-2.9530	19.59
103a	-12.9542	110a	-2.1563	20.6
103a	-12.9542	111a	-1.8457	1.71

5 singlet∆E (eV): 4.82Osc. strength : 5.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.7125	109a	-2.5315	1.59
105a	-12.4963	108a	-2.9530	4.11
105a	-12.4963	109a	-2.5315	3.66
106a	-11.6825	108a	-2.9530	82.63
106a	-11.6825	110a	-2.1563	1.56
106a	-11.6825	111a	-1.8457	1.75

6 singlet∆E (eV): 4.95Osc. strength : 7.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-15.7174	107a	-3.6822	1.28
87a	-15.6193	107a	-3.6822	1.34
89a	-15.5013	107a	-3.6822	1.87
90a	-15.4930	107a	-3.6822	1.82
92a	-15.1706	107a	-3.6822	2.32
93a	-15.1034	107a	-3.6822	23.89
96a	-14.8399	107a	-3.6822	3.52
97a	-14.2490	107a	-3.6822	2.8
99a	-13.9451	107a	-3.6822	2.55
100a	-13.8889	107a	-3.6822	4.57

Warning: Σc²_i < 50 %

7 singlet∆E (eV): 5.10Osc. strength : 1.88E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-12.7125	108a	-2.9530	3.88
105a	-12.4963	108a	-2.9530	39.13
105a	-12.4963	109a	-2.5315	26.62
106a	-11.6825	108a	-2.9530	3.36
106a	-11.6825	109a	-2.5315	20.13
106a	-11.6825	110a	-2.1563	1.47

8 singlet∆E (eV): 5.38Osc. strength : 6.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
105a	-12.4963	108a	-2.9530	10.32
105a	-12.4963	110a	-2.1563	9.38
105a	-12.4963	111a	-1.8457	1.58
106a	-11.6825	107a	-3.6822	4.32
106a	-11.6825	109a	-2.5315	30.53
106a	-11.6825	110a	-2.1563	31.41
106a	-11.6825	111a	-1.8457	4.7

9 singlet∆E (eV): 5.50Osc. strength : 1.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-15.8612	107a	-3.6822	3.85
86a	-15.7174	107a	-3.6822	9.11
87a	-15.6193	107a	-3.6822	37.08
89a	-15.5013	107a	-3.6822	2.31
93a	-15.1034	107a	-3.6822	20.59
95a	-14.9192	107a	-3.6822	1.72
96a	-14.8399	107a	-3.6822	8.36
101a	-13.7999	107a	-3.6822	3.5

10 singlet∆E (eV): 5.52Osc. strength : 3.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.2387	108a	-2.9530	2.42
104a	-12.7125	108a	-2.9530	1.15
105a	-12.4963	109a	-2.5315	27.28
105a	-12.4963	110a	-2.1563	19.51
105a	-12.4963	111a	-1.8457	3.59
106a	-11.6825	108a	-2.9530	2.83
106a	-11.6825	109a	-2.5315	30.75
106a	-11.6825	110a	-2.1563	4.21

11 singlet∆E (eV): 5.59Osc. strength : 3.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-15.8990	107a	-3.6822	10.07
85a	-15.7828	107a	-3.6822	1.48
86a	-15.7174	107a	-3.6822	37.25
87a	-15.6193	107a	-3.6822	11.75
90a	-15.4930	107a	-3.6822	5.8
93a	-15.1034	107a	-3.6822	10.25
96a	-14.8399	107a	-3.6822	14.82

12 singlet∆E (eV): 5.65Osc. strength : 3.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-13.2387	108a	-2.9530	3.39
102a	-13.2387	110a	-2.1563	1.08
103a	-12.9542	108a	-2.9530	1.04
103a	-12.9542	110a	-2.1563	1.12
104a	-12.7125	108a	-2.9530	3.37
104a	-12.7125	110a	-2.1563	1.29
105a	-12.4963	108a	-2.9530	10.08
105a	-12.4963	109a	-2.5315	2.83
105a	-12.4963	110a	-2.1563	4.29
105a	-12.4963	111a	-1.8457	1.35