Noroxycodone_0a

Title:	Noroxycodone_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285216
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H20NO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
Noroxycodone_0a
O	1.501623	0.858450	1.151389
O	-3.026004	1.157730	0.416830
O	1.467299	2.780308	-0.723101
O	3.894892	-0.801535	0.176648
N	-3.002229	-1.397129	0.666386
C	-0.729231	0.326674	0.649343
C	-1.932940	0.560213	-0.280560
C	-2.477187	-0.839100	-0.641948
C	0.255021	1.493748	0.885757
C	-1.218929	-0.281080	1.975984
C	0.232892	-0.616410	-0.019393
C	-1.564422	1.379008	-1.510153
C	-1.502308	-1.804170	-1.323145
C	-1.961916	-1.583356	1.736698
C	-0.071739	-1.651048	-0.865946
C	-0.887034	2.692844	-1.101824
C	0.396180	2.392006	-0.358717
C	1.515290	-0.266141	0.357298
C	1.005929	-2.415016	-1.315291
C	2.602121	-1.009245	-0.090336
C	2.293374	-2.100958	-0.919200
C	4.306433	0.452397	0.719897
H	-3.366647	-0.711104	-1.259728
H	0.001949	2.115103	1.747605
H	-1.857316	0.430081	2.500853
H	-0.363383	-0.494382	2.616702
H	-2.464461	1.573888	-2.095967
H	-0.880145	0.811898	-2.142992
H	-1.564153	-1.611146	-2.396711
H	-1.862133	-2.831129	-1.201568
H	-1.291381	-2.367847	1.390888
H	-2.479983	-1.931615	2.628239
H	-3.481738	-2.276929	0.493159
H	-1.538982	3.298990	-0.462242
H	-0.645823	3.298797	-1.972088
H	-3.002679	2.111949	0.345935
H	0.851340	-3.244347	-1.994523
H	3.129567	-2.683930	-1.282447
H	3.967691	0.562069	1.749544
H	3.928614	1.279266	0.118627
H	5.391650	0.437541	0.690737
H	-3.692994	-0.718521	0.995412

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	C9	1.424142
O1	C18	1.376761
O2	C7	1.427644
O2	H36	0.957133
O3	C17	1.196181
O4	C22	1.427176
O4	C20	1.336294
N5	C8	1.516181
N5	C14	1.504161
N5	H42	1.022704
N5	H33	1.016850
C6	C9	1.544897
C6	C10	1.539203
C6	C7	1.538888
C6	C11	1.504093
C7	C8	1.544307
C7	C12	1.522541
C8	C13	1.531593
C8	H23	1.090493
C9	C17	1.541269
C9	H24	1.092204
C10	C14	1.518292
C10	H25	1.090310
C10	H26	1.089943
C11	C18	1.381712
C11	C15	1.371105
C12	C16	1.533542
C12	H27	1.091433
C12	H28	1.091024
C13	C15	1.509637
C13	H30	1.094943
C13	H29	1.092532
C14	H31	1.088406
C14	H32	1.088358
C15	C19	1.395323
C16	C17	1.513060
C16	H34	1.096136
C16	H35	1.087530
C18	C20	1.390605
C19	C21	1.383125
C19	H37	1.083071
C20	C21	1.405054
C21	H38	1.082138
C22	H40	1.089947
C22	H39	1.089471
C22	H41	1.085710

Total SCF energy

	Value	Units
Total Energy	-1015.36014125	Eh
Nuclear Repulsion	2034.03798284	Eh
Electronic Energy	-3049.39812409	Eh
One Electron Energy	-5404.47710755	Eh
Two Electron Energy	2355.07898345	Eh
Potential Energy	-2025.56098177	Eh
Kinetic Energy	1010.20084052	Eh
Virial Ratio	2.00510720
Dispersion correction	-0.026119066	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.18323	6.53111	-4.65213
y	-2.84823	1.55540	-1.29283
z	0.40234	0.22930	0.63165
μ [Debye]			12.37745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.36014125	Eh
Final Single Point Energy	-1015.38911621
Nuclear Repulsion	2034.03798284	Eh
Zero point vibrational energy	0.35937399	Eh
Dispersion correction	-0.026119066	Eh


Total enthalpy	-1015.01113681	Eh
Final Gibbs free energy	-1015.07231757	Eh

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