/Bare_ion/O-prot/TDDFT_VGFC Furanylfentanyl

JOB |

Atomic coordinates [Å]

55
/Bare_ion/O-prot/TDDFT_VGFC Furanylfentanyl_Oprot
O	0.965085	-0.499800	-1.133098
O	2.285386	0.435796	-3.138154
N	-1.584038	-1.376045	2.230982
N	-0.252969	1.347580	-0.766675
C	-0.971371	0.717885	0.398483
C	-1.838156	-0.468594	-0.018523
C	-0.035337	0.383135	1.557720
C	-2.553433	-1.021270	1.215505
C	-0.856426	-0.214157	2.700030
C	-2.101110	-2.239227	3.282375
C	-0.987199	-2.965288	4.051180
C	-0.638131	2.699399	-1.085249
C	0.666018	0.738907	-1.472246
C	-0.000144	-3.640493	3.134365
C	-1.675692	2.914630	-1.981605
C	0.013406	3.754232	-0.461372
C	1.376494	1.309636	-2.585908
C	-0.380307	-4.740115	2.365334
C	1.301182	-3.161821	3.005127
C	-2.054830	4.218960	-2.272324
C	-0.373030	5.054889	-0.758754
C	1.418130	2.496298	-3.274675
C	-1.402083	5.286615	-1.665342
C	0.510699	-5.337486	1.484204
C	2.199825	-3.755949	2.125816
C	2.392070	2.340017	-4.288342
C	1.805416	-4.844397	1.358103
C	2.885019	1.077596	-4.161524
H	-1.635021	1.517426	0.725866
H	-1.225910	-1.259084	-0.445267
H	-2.568971	-0.150676	-0.764450
H	0.475818	1.286800	1.894976
H	0.710270	-0.347706	1.255067
H	-3.111240	-1.912777	0.931722
H	-3.289269	-0.281504	1.581404
H	-1.535422	0.551602	3.118347
H	-0.179115	-0.506667	3.498288
H	-2.733417	-2.984702	2.799020
H	-2.740606	-1.692783	3.994021
H	-0.462120	-2.270918	4.708214
H	-1.464040	-3.697335	4.706528
H	-2.170014	2.074949	-2.449816
H	0.815189	3.558753	0.236912
H	-1.382694	-5.139097	2.461786
H	1.621598	-2.322064	3.609703
H	-2.859538	4.399713	-2.970830
H	0.128661	5.884966	-0.281880
H	0.829294	3.373201	-3.085131
H	-1.699894	6.300164	-1.894208
H	0.199596	-6.196205	0.904308
H	3.211594	-3.378499	2.053457
H	2.689202	3.071353	-5.019150
H	2.504678	-5.318394	0.682487
H	3.629872	0.517975	-4.699195
H	1.655145	-0.857097	-1.711562

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H55	0.968744
O1	C13	1.318657
O2	C28	1.348612
O2	C17	1.376465
N3	C8	1.448028
N3	C10	1.455292
N3	C9	1.448934
N4	C13	1.308759
N4	C12	1.441268
N4	C5	1.506722
C5	H29	1.089439
C5	C6	1.527397
C5	C7	1.527104
C6	C8	1.529672
C6	H30	1.087120
C6	H31	1.091590
C7	H32	1.091619
C7	H33	1.087041
C7	C9	1.528338
C8	H35	1.105708
C8	H34	1.089250
C9	H36	1.105627
C9	H37	1.086981
C10	H39	1.101815
C10	H38	1.090494
C10	C11	1.535911
C11	H41	1.092131
C11	H40	1.090666
C11	C14	1.506894
C12	C15	1.387916
C12	C16	1.387947
C13	C17	1.439010
C14	C19	1.392580
C14	C18	1.394669
C15	C20	1.389079
C15	H42	1.081037
C16	H43	1.081050
C16	C21	1.389056
C17	C22	1.372698
C18	H44	1.083176
C18	C24	1.388212
C19	H45	1.083222
C19	C25	1.390588
C20	H46	1.080804
C20	C23	1.390825
C21	C23	1.390881
C21	H47	1.080801
C22	H48	1.073133
C22	C26	1.414392
C23	H49	1.080904
C24	H50	1.081879
C24	C27	1.391162
C25	H51	1.082303
C25	C27	1.389122
C26	H52	1.075742
C26	C28	1.361172
C27	H53	1.081710
C28	H54	1.075673

Total SCF energy

	Value	Units
Total Energy	-1190.61818806068663	Eh
Nuclear Repulsion	2589.13340891329244	Eh
Electronic Energy	-3779.75159896211335	Eh
One Electron Energy	-6738.35351458745481	Eh
Two Electron Energy	2958.60191562534146	Eh
Potential Energy	-2375.62982391083096	Eh
Kinetic Energy	1185.01163585014433	Eh
Virial Ratio	2.00473122123102

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment TD-DFT/RPA

	NUC	ELEC	TOTAL
x	-9.893918989	7.205562030	-2.688356959
y	-5.422449603	3.809992484	-1.612457120
z	14.806198613	-11.180142303	3.626056310
μ [Debye]			12.183558083

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	-43.755032	0.00	0	0.0000
1 0-1A -> 1-1A	singlet	-43.595264	4.35	35065	285.188	8.84E-05	1.71E-02	6.10E-03	-2.23E-02	2.88E-02
2 0-1A -> 2-1A	singlet	-43.581400	4.72	38108	262.417	4.97E-01	1.31	1.87E-01	-1.59	2.07
3 0-1A -> 3-1A	singlet	-43.569868	5.04	40639	246.073	1.11E-05	6.55E-03	-6.85E-03	-4.89E-04	9.48E-03
4 0-1A -> 4-1A	singlet	-43.564226	5.19	41877	238.797	3.10E-04	1.64E-02	2.74E-02	-3.76E-02	4.93E-02
5 0-1A -> 5-1A	singlet	-43.561210	5.27	42539	235.082	2.06E-04	-1.27E-03	3.42E-02	-2.05E-02	4.00E-02
6 0-1A -> 6-1A	singlet	-43.554880	5.45	43928	227.646	1.78E-03	-3.69E-02	-9.90E-02	-4.71E-02	1.15E-01
7 0-1A -> 7-1A	singlet	-43.553024	5.50	44336	225.554	3.04E-02	-3.06E-01	4.12E-02	3.61E-01	4.75E-01
8 0-1A -> 8-1A	singlet	-43.551463	5.54	44678	223.825	2.07E-03	-1.20E-01	-2.67E-02	9.49E-04	1.23E-01
9 0-1A -> 9-1A	singlet	-43.532487	6.06	48843	204.740	1.50E-02	-9.05E-02	-2.11E-01	2.20E-01	3.18E-01
10 0-1A -> 10-1A	singlet	-43.530755	6.10	49223	203.159	1.57E-02	1.70E-01	-2.35E-01	-1.45E-01	3.24E-01
11 0-1A -> 11-1A	singlet	-43.527032	6.20	50040	199.842	1.78E-02	-5.59E-02	-2.63E-01	2.12E-01	3.42E-01
12 0-1A -> 12-1A	singlet	-43.521042	6.37	51355	194.726	5.08E-03	-3.71E-02	1.66E-01	-6.03E-02	1.80E-01
13 0-1A -> 13-1A	singlet	-43.514090	6.56	52880	189.108	3.23E-02	1.67E-01	-4.16E-01	-1.60E-03	4.48E-01
14 0-1A -> 14-1A	singlet	-43.511204	6.63	53514	186.869	2.43E-03	-9.03E-02	2.76E-03	-8.26E-02	1.22E-01
15 0-1A -> 15-1A	singlet	-43.503143	6.85	55283	180.889	5.14E-02	3.69E-01	-4.05E-01	-7.03E-02	5.53E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.35Osc. strength : 8.84E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-10.9438	100a	-3.8289	17.85
99a	-10.7386	100a	-3.8289	79.08

2 singlet∆E (eV): 4.72Osc. strength : 4.97E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-13.0062	100a	-3.8289	15.85
96a	-12.7385	100a	-3.8289	79.74

3 singlet∆E (eV): 5.04Osc. strength : 1.11E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-10.9438	100a	-3.8289	80.16
99a	-10.7386	100a	-3.8289	18.86

4 singlet∆E (eV): 5.19Osc. strength : 3.10E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	-16.3503	100a	-3.8289	2.08
95a	-12.8863	100a	-3.8289	92.42
95a	-12.8863	103a	-0.7478	1.43

5 singlet∆E (eV): 5.27Osc. strength : 2.06E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-11.1487	100a	-3.8289	97.81

6 singlet∆E (eV): 5.45Osc. strength : 1.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-11.1487	104a	-0.3784	2.06
97a	-11.1487	105a	-0.1873	10.47
97a	-11.1487	106a	-0.1059	27.24
98a	-10.9438	104a	-0.3784	1.35
98a	-10.9438	105a	-0.1873	20.97
98a	-10.9438	106a	-0.1059	11.1
99a	-10.7386	104a	-0.3784	1.56
99a	-10.7386	105a	-0.1873	19.62
99a	-10.7386	106a	-0.1059	3.25

7 singlet∆E (eV): 5.50Osc. strength : 3.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-13.0062	100a	-3.8289	76.72
95a	-12.8863	102a	-1.8947	1.33
96a	-12.7385	100a	-3.8289	16.16

8 singlet∆E (eV): 5.54Osc. strength : 2.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-13.0062	100a	-3.8289	2.53
94a	-13.0062	101a	-2.0066	28.62
95a	-12.8863	102a	-1.8947	43.6
96a	-12.7385	101a	-2.0066	21.05

9 singlet∆E (eV): 6.06Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-14.5802	100a	-3.8289	29.6
88a	-14.5095	100a	-3.8289	6.21
89a	-14.2356	100a	-3.8289	28.96
90a	-14.1579	100a	-3.8289	5.03
91a	-13.9982	100a	-3.8289	18.86
94a	-13.0062	100a	-3.8289	1.6
95a	-12.8863	101a	-2.0066	2.61

10 singlet∆E (eV): 6.10Osc. strength : 1.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-11.1487	104a	-0.3784	2.09
97a	-11.1487	105a	-0.1873	26.57
97a	-11.1487	106a	-0.1059	7.98
98a	-10.9438	104a	-0.3784	2.24
98a	-10.9438	105a	-0.1873	12.07
98a	-10.9438	106a	-0.1059	20.69
99a	-10.7386	104a	-0.3784	1.32
99a	-10.7386	105a	-0.1873	3.64
99a	-10.7386	106a	-0.1059	21.1

11 singlet∆E (eV): 6.20Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-13.0062	102a	-1.8947	21.64
95a	-12.8863	101a	-2.0066	48.43
96a	-12.7385	102a	-1.8947	17.88
98a	-10.9438	101a	-2.0066	1.26
99a	-10.7386	101a	-2.0066	4.48

12 singlet∆E (eV): 6.37Osc. strength : 5.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-13.0062	102a	-1.8947	2.1
95a	-12.8863	101a	-2.0066	2.28
96a	-12.7385	102a	-1.8947	1.78
98a	-10.9438	101a	-2.0066	18.21
99a	-10.7386	101a	-2.0066	67.67
99a	-10.7386	104a	-0.3784	1.53
99a	-10.7386	110a	0.7791	1.88

13 singlet∆E (eV): 6.56Osc. strength : 3.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-15.8759	100a	-3.8289	4.17
84a	-15.0743	100a	-3.8289	12.04
85a	-15.0010	100a	-3.8289	3.12
86a	-14.9645	100a	-3.8289	1.29
87a	-14.5802	100a	-3.8289	34.93
88a	-14.5095	100a	-3.8289	2.57
89a	-14.2356	100a	-3.8289	4.3
90a	-14.1579	100a	-3.8289	1.58
91a	-13.9982	100a	-3.8289	24.43
93a	-13.4893	100a	-3.8289	3.12

14 singlet∆E (eV): 6.63Osc. strength : 2.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-10.9438	102a	-1.8947	19.86
99a	-10.7386	102a	-1.8947	76.39

15 singlet∆E (eV): 6.85Osc. strength : 5.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-11.1487	105a	-0.1873	2.87
97a	-11.1487	106a	-0.1059	1.82
98a	-10.9438	104a	-0.3784	6.6
98a	-10.9438	105a	-0.1873	10.22
98a	-10.9438	106a	-0.1059	5.21
99a	-10.7386	104a	-0.3784	14.59
99a	-10.7386	105a	-0.1873	14.24
99a	-10.7386	106a	-0.1059	33.72
99a	-10.7386	110a	0.7791	1.95

Final results


Total Energy	-1190.61818806	Eh
Dispersion correction	-0.02969386	Eh
Final Single Point Energy	-1190.48811413	Eh
Nuclear Repulsion	2589.13340891	Eh

Report data

This HTML file

Title:	/Bare_ion/O-prot/TDDFT_VGFC Furanylfentanyl_Oprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451673
Program:	Orca 6.0.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C24H27N2O2
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO