ALPRENOLOL_1

Title:	ALPRENOLOL_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286188
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C15H24NO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
ALPRENOLOL_1
O	0.894555	-0.749527	-0.118993
O	-1.151121	-2.381654	-0.610921
N	-3.122675	-0.825128	0.147348
C	-0.975486	-1.867977	0.694837
C	-1.817406	-0.593650	0.829699
C	-3.830250	0.395966	-0.387150
C	0.487378	-1.565083	0.960567
C	-5.012729	-0.065118	-1.218911
C	-4.218748	1.310944	0.757536
C	2.240245	-0.405042	-0.143719
C	2.600517	0.889100	0.216798
C	1.575620	1.905978	0.657086
C	3.170902	-1.336841	-0.568040
C	3.949749	1.218943	0.138779
C	4.509353	-0.984746	-0.630295
C	4.898072	0.296914	-0.275134
C	0.598375	2.313728	-0.413637
C	-0.637416	2.735111	-0.185395
H	-1.323463	-2.634274	1.391352
H	-1.991009	-0.320269	1.868046
H	-1.325998	0.231292	0.311689
H	-3.087585	0.883321	-1.021543
H	-2.888397	-1.460579	-0.628583
H	0.615586	-1.049964	1.919144
H	1.061220	-2.494991	0.988785
H	-4.707370	-0.728908	-2.028854
H	-5.497803	0.799640	-1.667843
H	-5.756937	-0.577554	-0.605544
H	-3.353967	1.658449	1.321071
H	-4.914150	0.818878	1.441408
H	-4.720691	2.189493	0.356317
H	-0.456063	-2.003064	-1.162526
H	2.113102	2.799965	0.982505
H	1.027897	1.551202	1.534760
H	2.843657	-2.327842	-0.858161
H	4.260710	2.220797	0.409789
H	5.242434	-1.707627	-0.962485
H	5.940418	0.582078	-0.324408
H	0.975519	2.301754	-1.432205
H	-1.269402	3.090023	-0.989843
H	-1.035310	2.799737	0.822971
H	-3.758796	-1.336651	0.757620

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	1.412931
O1	C10	1.389303
O2	C4	1.414113
O2	H32	0.964730
N3	C6	1.509113
N3	C5	1.490943
N3	H23	1.029929
N3	H42	1.019185
C4	C5	1.533273
C4	C7	1.517343
C4	H19	1.092443
C5	H21	1.091030
C5	H20	1.087676
C6	C8	1.517459
C6	C9	1.516055
C6	H22	1.091568
C7	H24	1.095744
C7	H25	1.093078
C8	H28	1.092088
C8	H26	1.090811
C8	H27	1.088413
C9	H30	1.092426
C9	H29	1.089118
C9	H31	1.088472
C10	C11	1.390889
C10	C13	1.383626
C11	C12	1.509407
C11	C14	1.391154
C12	C17	1.505894
C12	H34	1.093699
C12	H33	1.092702
C13	C15	1.385387
C13	H35	1.083209
C14	C16	1.385921
C14	H36	1.083446
C15	C16	1.385602
C15	H37	1.081811
C16	H38	1.081772
C17	C18	1.325457
C17	H39	1.086214
C18	H41	1.085955
C18	H40	1.082823

Total SCF energy

	Value	Units
Total Energy	-791.07720266	Eh
Nuclear Repulsion	1372.27721442	Eh
Electronic Energy	-2163.35441707	Eh
One Electron Energy	-3779.91505956	Eh
Two Electron Energy	1616.56064249	Eh
Potential Energy	-1577.91860055	Eh
Kinetic Energy	786.84139790	Eh
Virial Ratio	2.00538330
Dispersion correction	-0.020561670	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.51471	18.70792	-3.80679
y	5.38478	-5.94742	-0.56264
z	2.44111	-1.78545	0.65566
μ [Debye]			9.92216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-791.07720266	Eh
Final Single Point Energy	-791.09991235
Nuclear Repulsion	1372.27721442	Eh
Zero point vibrational energy	0.37650542	Eh
Dispersion correction	-0.020561670	Eh


Total enthalpy	-790.70323744	Eh
Final Gibbs free energy	-790.76887071	Eh

Report data

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