Naloxone_0b

Title:	Naloxone_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285228
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H22NO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

46
Naloxone_0b
O	-2.530403	0.128486	1.255593
O	0.935376	-2.744218	0.239429
O	-3.696232	-1.379339	-0.634366
O	-3.539201	2.821295	0.533885
N	2.446552	-0.698445	0.580105
C	-0.419965	-0.732768	0.648383
C	0.385405	-1.570203	-0.360958
C	1.643468	-0.734058	-0.711666
C	-1.898440	-1.109270	0.915786
C	0.385336	-0.588695	1.950974
C	-0.662647	0.626123	0.057297
C	-0.437589	-1.940896	-1.587339
C	1.373245	0.640725	-1.337090
C	1.744642	0.036944	1.682726
C	0.149645	1.334887	-0.790614
C	-1.740062	-2.635361	-1.171936
C	-2.581840	-1.694699	-0.336876
C	-1.883124	1.073770	0.501230
C	3.904115	-0.344716	0.443709
C	-0.300536	2.604994	-1.151396
C	-2.350343	2.326602	0.147411
C	-1.514096	3.085960	-0.677205
C	4.222039	1.110749	0.312197
C	4.977803	1.589393	-0.662331
H	2.258251	-1.327390	-1.389712
H	-2.033913	-1.796812	1.753302
H	0.503286	-1.560992	2.431410
H	-0.153929	0.057463	2.643643
H	0.155244	-2.589472	-2.234179
H	-0.683919	-1.044838	-2.158418
H	1.239877	0.466982	-2.407986
H	2.263515	1.262839	-1.258096
H	1.647113	1.075363	1.373979
H	2.388273	-0.008354	2.560419
H	-1.542457	-3.547911	-0.597409
H	-2.322895	-2.932812	-2.040641
H	0.303147	-3.462823	0.241909
H	4.284124	-0.907764	-0.408100
H	4.373376	-0.744412	1.345556
H	0.280188	3.223320	-1.824749
H	-1.863363	4.065792	-0.975518
H	3.889657	1.768071	1.108305
H	-4.049282	2.145532	0.986545
H	5.261430	2.632720	-0.690332
H	5.351623	0.958064	-1.460558
H	2.433319	-1.684744	0.855855

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	1.430694
O1	C18	1.371713
O2	C7	1.428721
O2	H37	0.957138
O3	C17	1.195752
O4	C21	1.344421
O4	H43	0.960073
N5	C8	1.521474
N5	C19	1.506060
N5	C14	1.499749
N5	H46	1.024206
C6	C9	1.548918
C6	C7	1.539054
C6	C10	1.538184
C6	C11	1.501620
C7	C8	1.550760
C7	C12	1.522742
C8	C13	1.534342
C8	H25	1.090755
C9	C17	1.542376
C9	H26	1.092016
C10	C14	1.520228
C10	H27	1.090914
C10	H28	1.090008
C11	C18	1.373692
C11	C15	1.371538
C12	C16	1.533387
C12	H29	1.091102
C12	H30	1.090747
C13	C15	1.509203
C13	H31	1.093065
C13	H32	1.088966
C14	H34	1.089338
C14	H33	1.087727
C15	C20	1.394990
C16	C17	1.513526
C16	H35	1.096301
C16	H36	1.087575
C18	C21	1.383138
C19	C23	1.495577
C19	H39	1.092379
C19	H38	1.089499
C20	C22	1.388853
C20	H40	1.083038
C21	C22	1.398544
C22	H41	1.082150
C23	C24	1.322870
C23	H42	1.084591
C24	H45	1.084197
C24	H44	1.081554

Total SCF energy

	Value	Units
Total Energy	-1092.77005606	Eh
Nuclear Repulsion	2291.07275886	Eh
Electronic Energy	-3383.84281493	Eh
One Electron Energy	-6019.04171735	Eh
Two Electron Energy	2635.19890242	Eh
Potential Energy	-2179.95912444	Eh
Kinetic Energy	1087.18906838	Eh
Virial Ratio	2.00513341
Dispersion correction	-0.029572578	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.82134	-19.64066	4.18068
y	-4.00908	2.45834	-1.55073
z	-2.15979	2.54604	0.38625
μ [Debye]			11.37637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1092.77005606	Eh
Final Single Point Energy	-1092.80273174
Nuclear Repulsion	2291.07275886	Eh
Zero point vibrational energy	0.39292527	Eh
Dispersion correction	-0.029572578	Eh


Total enthalpy	-1092.38921593	Eh
Final Gibbs free energy	-1092.45440608	Eh

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