/Bare_ion/Amide-N-prot/TDDFT_VGFC Furanylfentanyl

JOB |

Atomic coordinates [Å]

55
/Bare_ion/Amide-N-prot/TDDFT_VGFC Furanylfentanyl_AmideNprot
O	2.644221	-2.413938	0.288784
O	0.579236	-0.589010	-1.941056
N	-1.854898	-1.354441	0.557221
N	0.858486	-0.955709	0.737696
C	0.382479	-1.846838	1.893181
C	-0.660561	-1.074588	2.696662
C	-0.256290	-3.102851	1.315150
C	-2.032602	-1.092083	1.991460
C	-1.404106	-2.741444	0.353380
C	-3.053381	-1.113749	-0.254274
C	-3.653161	0.287384	-0.156619
C	1.502176	0.307563	1.149025
C	1.817510	-1.696207	-0.191308
C	-2.738659	1.430121	-0.518613
C	0.943088	1.496180	0.713070
C	2.643674	0.271175	1.936755
C	1.615819	-1.408791	-1.578185
C	-2.557733	2.497918	0.358041
C	-2.112920	1.484990	-1.765014
C	1.542724	2.690444	1.092066
C	3.230897	1.472705	2.306943
C	2.303883	-1.814019	-2.692255
C	2.681406	2.679876	1.887192
C	-1.787394	3.598848	-0.001143
C	-1.335515	2.577048	-2.125760
C	1.659700	-1.211522	-3.795527
C	-1.172575	3.641888	-1.245079
C	0.626057	-0.482508	-3.282567
H	1.263486	-2.079543	2.480813
H	-0.324841	-0.053220	2.866377
H	-0.736035	-1.543572	3.676847
H	-0.636766	-3.668597	2.165209
H	0.475012	-3.741203	0.825916
H	-2.512715	-0.127613	2.118326
H	-2.694828	-1.844543	2.441752
H	-2.235320	-3.444667	0.490865
H	-1.082058	-2.835455	-0.685417
H	-3.836618	-1.838308	0.011923
H	-2.777010	-1.323281	-1.289156
H	-4.514583	0.295639	-0.829859
H	-4.064924	0.454411	0.838363
H	0.058257	1.496582	0.094137
H	3.077812	-0.668666	2.243689
H	-3.046560	2.481786	1.324064
H	-2.263213	0.677298	-2.470500
H	1.113004	3.624195	0.761753
H	4.120676	1.463512	2.920122
H	3.164508	-2.460299	-2.697222
H	3.144922	3.611872	2.178656
H	-1.677962	4.424849	0.688475
H	-0.873463	2.615622	-3.103496
H	1.923045	-1.299907	-4.834853
H	-0.582892	4.500745	-1.534572
H	-0.126459	0.138637	-3.733161
H	-0.038561	-0.732859	0.250067

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	C13	1.195440
O2	C28	1.346546
O2	C17	1.370482
N3	C8	1.468827
N3	C9	1.472597
N3	C10	1.467249
N4	H55	1.045054
N4	C5	1.534874
N4	C13	1.526798
N4	C12	1.476274
C5	C7	1.523061
C5	H29	1.084268
C5	C6	1.526396
C6	H30	1.088441
C6	H31	1.089222
C6	C8	1.542761
C7	H33	1.087035
C7	H32	1.089693
C7	C9	1.540486
C8	H34	1.084807
C8	H35	1.098864
C9	H36	1.097425
C9	H37	1.091628
C10	C11	1.527235
C10	H39	1.091451
C10	H38	1.099685
C11	H40	1.093329
C11	C14	1.507714
C11	H41	1.089695
C12	C16	1.387393
C12	C15	1.383997
C13	C17	1.430634
C14	C18	1.393358
C14	C19	1.395735
C15	C20	1.389053
C15	H42	1.079817
C16	H43	1.079808
C16	C21	1.387640
C17	C22	1.370691
C18	C24	1.390857
C18	H44	1.082780
C19	C25	1.388196
C19	H45	1.082897
C20	C23	1.388861
C20	H46	1.079656
C21	H47	1.080639
C21	C23	1.391184
C22	H48	1.076280
C22	C26	1.412510
C23	H49	1.080932
C24	H50	1.081585
C24	C27	1.388248
C25	C27	1.391414
C25	H51	1.082103
C26	H52	1.075807
C26	C28	1.364920
C27	H53	1.081281
C28	H54	1.074773

Total SCF energy

	Value	Units
Total Energy	-1190.60967255477294	Eh
Nuclear Repulsion	2805.14657945138288	Eh
Electronic Energy	-3995.75625003550613	Eh
One Electron Energy	-7168.68573519468828	Eh
Two Electron Energy	3172.92948515918215	Eh
Potential Energy	-2375.62665542088507	Eh
Kinetic Energy	1185.01698286611190	Eh
Virial Ratio	2.00471950171983

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment TD-DFT/RPA

	NUC	ELEC	TOTAL
x	-14.672254411	14.591147745	-0.081106666
y	-1.817687854	1.456478545	-0.361209308
z	6.736748387	-5.773184829	0.963563558
μ [Debye]			2.623728045

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	-43.754720	0.00	0	0.0000
1 0-1A -> 1-1A	singlet	-43.583609	4.66	37554	266.283	6.77E-02	-2.27E-01	-1.71E-01	-7.16E-01	7.70E-01
2 0-1A -> 2-1A	singlet	-43.578665	4.79	38639	258.807	2.22E-01	-1.41E-01	2.11E-01	-1.35	1.37
3 0-1A -> 3-1A	singlet	-43.562460	5.23	42196	236.993	2.26E-02	-2.77E-01	1.83E-01	-2.57E-01	4.20E-01
4 0-1A -> 4-1A	singlet	-43.559491	5.31	42848	233.388	8.13E-03	-1.49E-01	-1.33E-02	-2.00E-01	2.49E-01
5 0-1A -> 5-1A	singlet	-43.554468	5.45	43950	227.534	2.26E-03	2.04E-02	2.10E-02	-1.27E-01	1.30E-01
6 0-1A -> 6-1A	singlet	-43.548891	5.60	45174	221.368	2.10E-02	-3.89E-02	-3.87E-01	3.49E-02	3.91E-01
7 0-1A -> 7-1A	singlet	-43.546291	5.67	45745	218.607	2.22E-02	1.73E-01	3.60E-01	-7.42E-03	4.00E-01
8 0-1A -> 8-1A	singlet	-43.541833	5.79	46723	214.030	6.96E-03	-1.20E-01	-6.52E-02	-1.73E-01	2.21E-01
9 0-1A -> 9-1A	singlet	-43.535182	5.97	48183	207.545	3.69E-02	-1.92E-01	2.47E-01	3.92E-01	5.02E-01
10 0-1A -> 10-1A	singlet	-43.532445	6.05	48783	204.990	3.32E-02	-3.08E-01	2.86E-01	2.16E-01	4.73E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.66Osc. strength : 6.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-15.4902	100a	-3.6588	1.05
88a	-14.8707	100a	-3.6588	1.59
89a	-14.6955	100a	-3.6588	1.69
90a	-14.4706	100a	-3.6588	1.75
91a	-14.4408	100a	-3.6588	23.75
92a	-14.3401	100a	-3.6588	11.98
96a	-12.5624	100a	-3.6588	40.09
97a	-12.1860	100a	-3.6588	8.69
99a	-11.8131	100a	-3.6588	2.06

2 singlet∆E (eV): 4.79Osc. strength : 2.22E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-14.4408	100a	-3.6588	5.58
92a	-14.3401	100a	-3.6588	2.53
94a	-12.7777	100a	-3.6588	35.2
95a	-12.6965	100a	-3.6588	1.35
96a	-12.5624	100a	-3.6588	30.15
97a	-12.1860	100a	-3.6588	12.96
98a	-12.0545	100a	-3.6588	4.82

3 singlet∆E (eV): 5.23Osc. strength : 2.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-14.6955	100a	-3.6588	1.12
91a	-14.4408	100a	-3.6588	5.69
92a	-14.3401	100a	-3.6588	2.3
94a	-12.7777	100a	-3.6588	15.67
97a	-12.1860	100a	-3.6588	43.42
98a	-12.0545	100a	-3.6588	13.41
99a	-11.8131	100a	-3.6588	11.64

4 singlet∆E (eV): 5.31Osc. strength : 8.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-12.7777	101a	-1.7890	6.8
94a	-12.7777	102a	-1.6103	2.14
95a	-12.6965	100a	-3.6588	38.47
95a	-12.6965	101a	-1.7890	7.5
95a	-12.6965	102a	-1.6103	11.63
96a	-12.5624	101a	-1.7890	5.16
96a	-12.5624	102a	-1.6103	5.92
97a	-12.1860	100a	-3.6588	3.94
98a	-12.0545	100a	-3.6588	5.69
98a	-12.0545	101a	-1.7890	2.42

5 singlet∆E (eV): 5.45Osc. strength : 2.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-12.1860	104a	-1.0612	4.34
98a	-12.0545	101a	-1.7890	2.1
98a	-12.0545	103a	-1.1452	4.2
98a	-12.0545	104a	-1.0612	28.14
99a	-11.8131	101a	-1.7890	2.71
99a	-11.8131	103a	-1.1452	46.97
99a	-11.8131	104a	-1.0612	4.06

6 singlet∆E (eV): 5.60Osc. strength : 2.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-16.2974	100a	-3.6588	1.32
91a	-14.4408	100a	-3.6588	6.42
92a	-14.3401	100a	-3.6588	2.94
94a	-12.7777	100a	-3.6588	20.62
95a	-12.6965	100a	-3.6588	6.69
95a	-12.6965	101a	-1.7890	1.35
96a	-12.5624	100a	-3.6588	7.89
97a	-12.1860	100a	-3.6588	3.54
98a	-12.0545	100a	-3.6588	1.02
99a	-11.8131	100a	-3.6588	40.06

7 singlet∆E (eV): 5.67Osc. strength : 2.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-14.4408	100a	-3.6588	6.47
92a	-14.3401	100a	-3.6588	3.37
94a	-12.7777	100a	-3.6588	11.22
94a	-12.7777	101a	-1.7890	1.42
95a	-12.6965	100a	-3.6588	2.48
95a	-12.6965	102a	-1.6103	1.87
96a	-12.5624	100a	-3.6588	8.54
96a	-12.5624	101a	-1.7890	2.13
97a	-12.1860	100a	-3.6588	17.35
98a	-12.0545	100a	-3.6588	1.19

8 singlet∆E (eV): 5.79Osc. strength : 6.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-12.7777	101a	-1.7890	4.67
94a	-12.7777	102a	-1.6103	1.02
95a	-12.6965	101a	-1.7890	2.4
95a	-12.6965	102a	-1.6103	6.34
96a	-12.5624	100a	-3.6588	2.28
96a	-12.5624	101a	-1.7890	4.06
96a	-12.5624	102a	-1.6103	2.93
97a	-12.1860	100a	-3.6588	7.2
98a	-12.0545	100a	-3.6588	62.7
98a	-12.0545	101a	-1.7890	1.59

9 singlet∆E (eV): 5.97Osc. strength : 3.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-14.1572	100a	-3.6588	51.13
94a	-12.7777	100a	-3.6588	3.13
94a	-12.7777	101a	-1.7890	2.9
94a	-12.7777	102a	-1.6103	1
95a	-12.6965	100a	-3.6588	22.08
95a	-12.6965	101a	-1.7890	1.92
95a	-12.6965	102a	-1.6103	2.05
96a	-12.5624	100a	-3.6588	1.18
96a	-12.5624	101a	-1.7890	1.82
96a	-12.5624	102a	-1.6103	2.33

10 singlet∆E (eV): 6.05Osc. strength : 3.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-14.4408	100a	-3.6588	1.03
93a	-14.1572	100a	-3.6588	39.97
94a	-12.7777	100a	-3.6588	5.73
94a	-12.7777	101a	-1.7890	1.12
94a	-12.7777	102a	-1.6103	1.77
95a	-12.6965	100a	-3.6588	25.06
95a	-12.6965	101a	-1.7890	3.29
95a	-12.6965	102a	-1.6103	1.72
96a	-12.5624	100a	-3.6588	2.36
96a	-12.5624	102a	-1.6103	3.18

Final results


Total Energy	-1190.60967255	Eh
Dispersion correction	-0.03799022	Eh
Final Single Point Energy	-1190.47655226	Eh
Nuclear Repulsion	2805.14657945	Eh

Report data

This HTML file

Title:	/Bare_ion/Amide-N-prot/TDDFT_VGFC Furanylfentanyl_AmideNprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451613
Program:	Orca 6.0.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C24H27N2O2
Calculation type:	Geometry optimization
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO