Naloxone_0c

Title:	Naloxone_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285227
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_0c
O	2.603202	0.367531	1.235817
O	-1.485163	2.161606	0.455390
O	3.232870	2.233241	-0.588933
O	4.337589	-1.874940	0.386327
N	-2.413630	-0.293145	0.653168
C	0.319859	0.595432	0.697390
C	-0.714005	1.194871	-0.261486
C	-1.682947	0.037580	-0.635124
C	1.628068	1.379486	0.959362
C	-0.380435	0.189990	2.004519
C	0.928779	-0.616092	0.051483
C	-0.065559	1.834857	-1.480600
C	-1.048821	-1.185384	-1.311380
C	-1.502086	-0.796973	1.733716
C	0.339172	-1.506369	-0.810866
C	0.979681	2.870572	-1.052488
C	2.080309	2.189664	-0.271645
C	2.239260	-0.698161	0.455302
C	-3.616555	-1.180130	0.496822
C	1.133486	-2.572960	-1.231560
C	3.045184	-1.743996	0.041460
C	2.448059	-2.688818	-0.798647
C	-4.589193	-0.669061	-0.519465
C	-5.703629	-0.038401	-0.183708
H	-2.456338	0.448794	-1.284345
H	1.573462	2.043702	1.823383
H	-0.763321	1.075068	2.513574
H	0.337607	-0.289203	2.670119
H	-0.835884	2.299660	-2.103248
H	0.411571	1.069425	-2.094477
H	-1.004665	-0.961374	-2.380036
H	-1.716640	-2.046558	-1.235798
H	-1.117578	-1.760123	1.401005
H	-2.116673	-0.957197	2.617962
H	0.521128	3.638588	-0.423576
H	1.427187	3.361594	-1.913452
H	-1.795862	2.842126	-0.144116
H	-4.080011	-1.227692	1.481521
H	-3.251456	-2.176323	0.250974
H	0.742873	-3.312103	-1.920182
H	3.062264	-3.510414	-1.143181
H	-4.371611	-0.864902	-1.563804
H	4.636945	-1.092193	0.855080
H	-6.404011	0.304656	-0.933368
H	-5.968864	0.143498	0.852042
H	-2.747203	0.626737	0.957309

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	1.432259
O1	C18	1.370167
O2	C7	1.429396
O2	H37	0.958670
O3	C17	1.196231
O4	C21	1.344020
O4	H43	0.960227
N5	C8	1.517555
N5	C19	1.502736
N5	C14	1.500779
N5	H46	1.024673
C6	C9	1.547508
C6	C10	1.537329
C6	C7	1.532203
C6	C11	1.501922
C7	C8	1.554920
C7	C12	1.521941
C8	C13	1.534627
C8	H25	1.090284
C9	C17	1.541522
C9	H26	1.091191
C10	C14	1.518398
C10	H27	1.090459
C10	H28	1.090061
C11	C18	1.373741
C11	C15	1.372543
C12	C16	1.532486
C12	H29	1.094136
C12	H30	1.091047
C13	C15	1.509990
C13	H31	1.092774
C13	H32	1.092390
C14	H33	1.089129
C14	H34	1.088706
C15	C20	1.394824
C16	C17	1.511533
C16	H35	1.093458
C16	H36	1.087485
C18	C21	1.383672
C19	C23	1.496681
C19	H38	1.089351
C19	H39	1.089100
C20	C22	1.388862
C20	H40	1.083103
C21	C22	1.398223
C22	H41	1.082114
C23	C24	1.323795
C23	H42	1.084592
C24	H45	1.084534
C24	H44	1.081764

Total SCF energy

	Value	Units
Total Energy	-1092.77375361	Eh
Nuclear Repulsion	2283.00264874	Eh
Electronic Energy	-3375.77640234	Eh
One Electron Energy	-6002.88781356	Eh
Two Electron Energy	2627.11141122	Eh
Potential Energy	-2179.96478466	Eh
Kinetic Energy	1087.19103105	Eh
Virial Ratio	2.00513500
Dispersion correction	-0.029155764	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-26.03387	21.15711	-4.87676
y	-0.33602	0.54477	0.20875
z	-1.95109	2.22014	0.26905
μ [Debye]			12.42591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1092.77375361	Eh
Final Single Point Energy	-1092.80726834
Nuclear Repulsion	2283.00264874	Eh
Zero point vibrational energy	0.39343251	Eh
Dispersion correction	-0.029155764	Eh


Total enthalpy	-1092.39355937	Eh
Final Gibbs free energy	-1092.45796062	Eh

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