Naloxone_0a

Title:	Naloxone_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285229
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_0a
O	2.346283	0.041127	-1.522812
O	-1.286712	-2.447087	-0.143760
O	3.582282	-1.822581	-0.039856
O	3.868412	2.461697	-0.749620
N	-2.503089	-0.182678	0.031088
C	0.269244	-0.602902	-0.608733
C	-0.462925	-1.443661	0.450839
C	-1.491899	-0.499397	1.118222
C	1.603151	-1.134863	-1.188554
C	-0.725230	-0.203958	-1.710800
C	0.813841	0.631800	0.050898
C	0.496126	-2.070064	1.454112
C	-0.919077	0.748025	1.803869
C	-1.904964	0.556477	-1.130285
C	0.281839	1.335438	1.101999
C	1.583446	-2.873374	0.730565
C	2.398904	-1.953324	-0.151905
C	1.992434	0.963746	-0.571768
C	-3.754476	0.473994	0.539467
C	0.979200	2.479037	1.491629
C	2.702669	2.089085	-0.193988
C	2.151131	2.847086	0.843680
C	-4.891400	0.287276	-0.413910
C	-5.510252	1.290837	-1.013533
H	-2.056325	-1.086039	1.844211
H	1.482592	-1.727168	-2.097910
H	-1.069716	-1.089824	-2.245401
H	-0.230192	0.444969	-2.433429
H	-0.065877	-2.709121	2.137197
H	0.973186	-1.292250	2.052071
H	-0.633580	0.443090	2.813523
H	-1.707954	1.488687	1.950312
H	-1.604533	1.534796	-0.757286
H	-2.698744	0.693141	-1.861374
H	1.151308	-3.671511	0.115794
H	2.256951	-3.351791	1.437907
H	-0.795271	-3.254432	-0.294541
H	-3.537006	1.528878	0.695480
H	-3.974857	0.017041	1.505216
H	0.628504	3.082227	2.320040
H	2.694545	3.726689	1.163076
H	-5.229648	-0.733464	-0.570404
H	4.181859	1.782755	-1.351817
H	-6.353590	1.119476	-1.668798
H	-5.209778	2.321116	-0.859532
H	-2.760759	-1.110249	-0.317862

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	1.430708
O1	C18	1.371466
O2	C7	1.427948
O2	H37	0.957108
O3	C17	1.195840
O4	C21	1.344070
O4	H43	0.960131
N5	C8	1.518116
N5	C19	1.501878
N5	C14	1.500963
N5	H46	1.023986
C6	C9	1.548704
C6	C7	1.538064
C6	C10	1.537103
C6	C11	1.502061
C7	C8	1.547844
C7	C12	1.522733
C8	C13	1.534372
C8	H25	1.090773
C9	C17	1.541993
C9	H26	1.091919
C10	C14	1.518891
C10	H27	1.090517
C10	H28	1.090120
C11	C18	1.373675
C11	C15	1.372205
C12	C16	1.533327
C12	H29	1.091259
C12	H30	1.090933
C13	C15	1.509925
C13	H31	1.092655
C13	H32	1.091949
C14	H33	1.089264
C14	H34	1.087775
C15	C20	1.394970
C16	C17	1.513346
C16	H35	1.096225
C16	H36	1.087577
C18	C21	1.383307
C19	C23	1.495456
C19	H39	1.090892
C19	H38	1.088308
C20	C22	1.388784
C20	H40	1.083093
C21	C22	1.398397
C22	H41	1.082134
C23	C24	1.322747
C23	H42	1.086652
C24	H45	1.084194
C24	H44	1.081645

Total SCF energy

	Value	Units
Total Energy	-1092.77491823	Eh
Nuclear Repulsion	2277.58017347	Eh
Electronic Energy	-3370.35509171	Eh
One Electron Energy	-5992.04578055	Eh
Two Electron Energy	2621.69068884	Eh
Potential Energy	-2179.96720696	Eh
Kinetic Energy	1087.19228872	Eh
Virial Ratio	2.00513491
Dispersion correction	-0.029020861	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.41849	20.05367	-4.36482
y	-1.90769	1.05446	-0.85323
z	3.57163	-3.35222	0.21940
μ [Debye]			11.31822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1092.77491823	Eh
Final Single Point Energy	-1092.80707196
Nuclear Repulsion	2277.58017347	Eh
Zero point vibrational energy	0.39280061	Eh
Dispersion correction	-0.029020861	Eh


Total enthalpy	-1092.39363381	Eh
Final Gibbs free energy	-1092.45897905	Eh

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