/Bare_ion/Amide-N-prot/TDDFT_VGFC Crotonylfentanyl

JOB |

Atomic coordinates [Å]

55
/Bare_ion/Amide-N-prot/TDDFT_VGFC Crotonylfentanyl_AmideNprot
O	-1.622797	1.317747	2.789597
N	-0.217883	-2.436575	0.373626
N	-1.099075	0.176940	0.824230
C	-2.183266	-0.835127	1.150765
C	-2.516167	-1.642586	-0.094885
C	-1.674243	-1.772013	2.244156
C	-1.285345	-2.398391	-0.629464
C	-0.769890	-2.865325	1.658942
C	0.883007	-3.314971	-0.018902
C	1.544848	-2.972742	-1.346258
C	-1.395259	1.059003	-0.318828
C	-0.756394	1.079444	2.012316
C	2.093791	-1.573400	-1.485335
C	-0.530014	1.056136	-1.395118
C	-2.507767	1.883184	-0.271400
C	0.617537	1.551933	1.978343
C	2.113030	-0.965243	-2.738307
C	2.643849	-0.880185	-0.409722
C	-0.797658	1.890806	-2.469032
C	-2.763461	2.710442	-1.352089
C	-1.912913	2.712959	-2.449579
C	1.059686	2.364610	2.942566
C	2.665180	0.294565	-2.917241
C	3.199646	0.379519	-0.585780
C	3.208663	0.975363	-1.838289
C	2.428311	2.925835	3.023188
H	-3.037399	-0.261275	1.499214
H	-3.296326	-2.344136	0.202022
H	-2.946303	-1.015064	-0.873654
H	-1.156804	-1.211202	3.021445
H	-2.542751	-2.216787	2.728627
H	-1.575818	-3.415533	-0.927647
H	-0.903320	-1.899340	-1.520545
H	0.054774	-3.070613	2.339975
H	-1.323009	-3.808291	1.540457
H	1.622116	-3.284300	0.783661
H	0.530385	-4.355698	-0.075182
H	2.365124	-3.683819	-1.477393
H	0.860377	-3.171125	-2.172788
H	0.342795	0.414572	-1.402578
H	-3.159835	1.892130	0.592173
H	1.250485	1.238961	1.156284
H	1.697242	-1.491602	-3.589998
H	2.661551	-1.332432	0.574790
H	-0.126215	1.894248	-3.317101
H	-3.628923	3.358864	-1.333099
H	-2.119662	3.363468	-3.288906
H	0.362089	2.640650	3.728672
H	2.679356	0.740261	-3.903802
H	3.650429	0.888797	0.257409
H	3.648375	1.954528	-1.974851
H	2.378648	4.016678	3.038694
H	3.057360	2.611302	2.193097
H	2.898428	2.628291	3.962948
H	-0.284083	-0.422835	0.588127

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	C12	1.188111
N2	C8	1.463071
N2	C7	1.465306
N2	C9	1.462059
N3	H55	1.039080
N3	C11	1.473887
N3	C12	1.530847
N3	C4	1.518675
C4	C6	1.527208
C4	C5	1.521334
C4	H27	1.086400
C5	H29	1.088707
C5	H28	1.090401
C5	C7	1.540110
C6	H31	1.089423
C6	H30	1.089234
C6	C8	1.534816
C7	H32	1.099029
C7	H33	1.090422
C8	H35	1.099620
C8	H34	1.089045
C9	C10	1.522179
C9	H36	1.091481
C9	H37	1.100283
C10	C13	1.509582
C10	H39	1.091333
C10	H38	1.093471
C11	C15	1.385351
C11	C14	1.380962
C12	C16	1.453302
C13	C17	1.392898
C13	C18	1.392858
C14	C19	1.386217
C14	H40	1.083262
C15	H41	1.082142
C15	C20	1.384783
C16	C22	1.336288
C16	H42	1.083677
C17	C23	1.387084
C17	H43	1.084118
C18	C24	1.388078
C18	H44	1.083561
C19	H45	1.081697
C19	C21	1.385680
C20	C21	1.388497
C20	H46	1.081590
C21	H47	1.081840
C22	C26	1.481421
C22	H48	1.086647
C23	C25	1.386722
C23	H49	1.082658
C24	C25	1.387044
C24	H50	1.083299
C25	H51	1.082017
C26	H54	1.092104
C26	H53	1.087973
C26	H52	1.092083

Total SCF energy

	Value	Units
Total Energy	-1078.48704713	Eh
Nuclear Repulsion	2486.21468207	Eh
Electronic Energy	-3564.70172920	Eh
One Electron Energy	-6380.21409521	Eh
Two Electron Energy	2815.51236601	Eh
Potential Energy	-2151.94461359	Eh
Kinetic Energy	1073.45756646	Eh
Virial Ratio	2.00468531

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.68306	-4.02147	-0.33841
y	-8.75674	8.86789	0.11115
z	2.25260	-1.73151	0.52109
μ [Debye]			1.60438

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	-39.634231	0.00	0	0.0000
1	singlet	-39.461668	4.70	37873	264.043	1.38E-02	-1.49E-01	6.07E-02	-3.06E-01	3.46E-01
2	singlet	-39.436070	5.39	43491	229.935	5.21E-03	1.47E-01	-1.28E-01	-3.41E-02	1.98E-01
3	singlet	-39.433937	5.45	43959	227.486	8.63E-04	-5.41E-02	9.15E-03	5.87E-02	8.04E-02
4	singlet	-39.432233	5.50	44333	225.567	2.23E-01	-8.24E-01	-5.03E-01	-8.50E-01	1.28
5	singlet	-39.429870	5.56	44852	222.958	1.71E-01	-7.98E-01	-3.83E-01	-6.89E-01	1.12
6	singlet	-39.418758	5.86	47291	211.461	5.11E-02	4.73E-01	3.63E-01	-1.36E-03	5.96E-01
7	singlet	-39.416027	5.94	47890	208.814	4.33E-02	-1.90E-01	-4.96E-01	1.23E-01	5.45E-01
8	singlet	-39.412054	6.05	48762	205.080	3.46E-03	4.40E-02	-1.40E-01	4.25E-02	1.52E-01
9	singlet	-39.408932	6.13	49447	202.238	1.12E-02	1.71E-01	2.08E-01	-4.45E-02	2.73E-01
10	singlet	-39.405141	6.23	50279	198.892	2.72E-02	3.42E-01	-2.22E-01	1.08E-01	4.22E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.70Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-14.6887	94a	-3.4291	2.72
86a	-14.4057	94a	-3.4291	8.1
87a	-14.2772	94a	-3.4291	45.65
87a	-14.2772	100a	0.1280	1.11
90a	-12.7431	94a	-3.4291	19.17
91a	-12.3360	94a	-3.4291	4.44
92a	-12.0725	94a	-3.4291	6.43
93a	-11.8635	94a	-3.4291	3.48

2 singlet∆E (eV): 5.39Osc. strength : 5.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7977	94a	-3.4291	31.2
89a	-12.7977	95a	-1.8228	8.84
89a	-12.7977	96a	-1.6779	16.34
90a	-12.7431	95a	-1.8228	18.3
90a	-12.7431	96a	-1.6779	8.51
92a	-12.0725	94a	-3.4291	1
93a	-11.8635	94a	-3.4291	5.62
93a	-11.8635	95a	-1.8228	1.24
93a	-11.8635	97a	-1.2917	1.53

3 singlet∆E (eV): 5.45Osc. strength : 8.63E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7977	94a	-3.4291	1.85
91a	-12.3360	95a	-1.8228	1.44
91a	-12.3360	98a	-1.1472	17.96
92a	-12.0725	97a	-1.2917	13.49
92a	-12.0725	98a	-1.1472	9.47
93a	-11.8635	94a	-3.4291	1.66
93a	-11.8635	97a	-1.2917	39.48
93a	-11.8635	98a	-1.1472	6.24

4 singlet∆E (eV): 5.50Osc. strength : 2.23E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-13.5055	94a	-3.4291	27.63
90a	-12.7431	94a	-3.4291	26.9
91a	-12.3360	94a	-3.4291	1.69
92a	-12.0725	94a	-3.4291	22.53
93a	-11.8635	94a	-3.4291	16.38

5 singlet∆E (eV): 5.56Osc. strength : 1.71E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-14.4057	94a	-3.4291	2.1
87a	-14.2772	94a	-3.4291	10.14
88a	-13.5055	94a	-3.4291	29.57
90a	-12.7431	94a	-3.4291	5.06
90a	-12.7431	96a	-1.6779	1.1
91a	-12.3360	94a	-3.4291	9.56
92a	-12.0725	94a	-3.4291	12.83
93a	-11.8635	94a	-3.4291	21.21

6 singlet∆E (eV): 5.86Osc. strength : 5.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-14.2772	94a	-3.4291	1.65
88a	-13.5055	94a	-3.4291	15.37
89a	-12.7977	95a	-1.8228	3.7
90a	-12.7431	94a	-3.4291	9.85
90a	-12.7431	96a	-1.6779	2.93
92a	-12.0725	94a	-3.4291	29.87
93a	-11.8635	94a	-3.4291	31.17

7 singlet∆E (eV): 5.94Osc. strength : 4.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-14.4057	94a	-3.4291	1.43
87a	-14.2772	94a	-3.4291	7.98
88a	-13.5055	94a	-3.4291	17.94
89a	-12.7977	94a	-3.4291	1.01
89a	-12.7977	95a	-1.8228	1.48
89a	-12.7977	96a	-1.6779	6.17
90a	-12.7431	94a	-3.4291	16.25
90a	-12.7431	95a	-1.8228	9.24
91a	-12.3360	94a	-3.4291	6.72
92a	-12.0725	94a	-3.4291	8.61

8 singlet∆E (eV): 6.05Osc. strength : 3.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-12.7431	94a	-3.4291	4.1
91a	-12.3360	94a	-3.4291	48.54
91a	-12.3360	97a	-1.2917	7.21
92a	-12.0725	94a	-3.4291	10.55
92a	-12.0725	97a	-1.2917	4.22
92a	-12.0725	98a	-1.1472	3.38
93a	-11.8635	97a	-1.2917	3.78
93a	-11.8635	98a	-1.1472	11.43

9 singlet∆E (eV): 6.13Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-12.3360	94a	-3.4291	24.63
91a	-12.3360	97a	-1.2917	11.6
92a	-12.0725	94a	-3.4291	4.29
92a	-12.0725	97a	-1.2917	7.72
92a	-12.0725	98a	-1.1472	7.96
93a	-11.8635	94a	-3.4291	1.53
93a	-11.8635	95a	-1.8228	2.46
93a	-11.8635	97a	-1.2917	6.17
93a	-11.8635	98a	-1.1472	27.14

10 singlet∆E (eV): 6.23Osc. strength : 2.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7977	94a	-3.4291	59.38
89a	-12.7977	95a	-1.8228	12.46
89a	-12.7977	96a	-1.6779	1.5
90a	-12.7431	95a	-1.8228	6.25
90a	-12.7431	96a	-1.6779	11.13
92a	-12.0725	94a	-3.4291	1.23

Final results


Total Energy	-1078.48704713	Eh
Dispersion correction	-0.0360296	Eh
Final Single Point Energy	-1078.35051483	Eh
Nuclear Repulsion	2486.21468207	Eh

Report data

This HTML file

Title:	/Bare_ion/Amide-N-prot/TDDFT_VGFC Crotonylfentanyl_AmideNprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451610
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C23H29N2O
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO