Norcodeine_0a

Title:	Norcodeine_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285218
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H20NO3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

41
Norcodeine_0a
O	1.210631	1.187489	1.039035
O	1.008718	3.515144	-0.252208
O	3.572309	-0.261449	0.500275
N	-3.338797	-1.229315	0.478005
C	-1.030824	0.475719	0.618195
C	-2.055170	0.611442	-0.520599
C	-0.131988	1.703816	0.888891
C	-2.619223	-0.793892	-0.788826
C	-0.002446	-0.516992	0.157613
C	-1.740887	0.009854	1.898399
C	-1.591027	-1.859079	-1.198474
C	-0.213886	-1.637750	-0.617945
C	-2.457227	-1.309608	1.694191
C	-0.165576	2.758243	-0.239040
C	-1.416659	1.223743	-1.737231
C	1.244720	-0.051336	0.473314
C	-0.515716	2.183594	-1.589950
C	0.910676	-2.378566	-0.956082
C	2.386817	-0.779099	0.149270
C	2.179639	-1.970620	-0.551079
C	4.746120	-0.972805	0.147170
H	-2.892412	1.248109	-0.198608
H	-0.363941	2.192561	1.834152
H	-3.404408	-0.741284	-1.544244
H	-2.446946	0.778333	2.228807
H	-1.016904	-0.123758	2.703013
H	-1.518228	-1.823346	-2.287149
H	-1.983491	-2.856839	-0.973161
H	-1.752878	-2.120152	1.514884
H	-3.092670	-1.575968	2.536859
H	-0.971245	3.456129	0.020174
H	-3.775753	-2.134473	0.316481
H	-1.707356	0.874375	-2.721400
H	-0.043505	2.651806	-2.444683
H	0.820688	-3.268522	-1.566909
H	3.030789	-2.571903	-0.836915
H	1.747023	2.933035	-0.052230
H	5.576809	-0.382348	0.521017
H	4.832791	-1.075736	-0.936940
H	4.763943	-1.959606	0.615258
H	-4.093644	-0.568519	0.659894

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	C7	1.446293
O1	C16	1.362310
O2	C14	1.397154
O2	H37	0.961216
O3	C21	1.417231
O3	C19	1.340357
N4	C8	1.520605
N4	C13	1.504234
N4	H41	1.019573
N4	H32	1.018004
C5	C7	1.545770
C5	C6	1.537712
C5	C10	1.536275
C5	C9	1.501723
C6	C8	1.537877
C6	C15	1.504261
C6	H22	1.099999
C7	C14	1.544400
C7	H23	1.089125
C8	C11	1.536106
C8	H24	1.090843
C9	C12	1.379237
C9	C16	1.368183
C10	C13	1.515198
C10	H25	1.094645
C10	H26	1.090599
C11	C12	1.510800
C11	H28	1.095591
C11	H27	1.091691
C12	C18	1.388447
C13	H29	1.088687
C13	H30	1.088497
C14	C17	1.509231
C14	H31	1.096968
C15	C17	1.324652
C15	H33	1.084044
C16	C19	1.392490
C17	H34	1.082947
C18	C20	1.393095
C18	H35	1.083157
C19	C20	1.397546
C20	H36	1.080602
C21	H39	1.092429
C21	H40	1.092337
C21	H38	1.085562

Total SCF energy

	Value	Units
Total Energy	-940.10117378	Eh
Nuclear Repulsion	1837.06781342	Eh
Electronic Energy	-2777.16898720	Eh
One Electron Energy	-4909.08487849	Eh
Two Electron Energy	2131.91589129	Eh
Potential Energy	-1875.33096199	Eh
Kinetic Energy	935.22978821	Eh
Virial Ratio	2.00520876
Dispersion correction	-0.023001224	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.22639	3.95653	-4.26986
y	-7.03439	4.44389	-2.59049
z	-0.59039	0.97520	0.38481
μ [Debye]			12.73196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.10117378	Eh
Final Single Point Energy	-940.12684037
Nuclear Repulsion	1837.06781342	Eh
Zero point vibrational energy	0.35569903	Eh
Dispersion correction	-0.023001224	Eh


Total enthalpy	-939.75396282	Eh
Final Gibbs free energy	-939.81234232	Eh

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