ALPRENOLOL_3

Title:	ALPRENOLOL_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286186
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_3
O	1.175322	-0.373614	-0.800235
O	-1.203916	0.986205	-0.271939
N	-3.532230	-0.108423	-0.299380
C	-1.137622	-0.378717	-0.616996
C	-2.375559	-0.998400	0.013310
C	-4.748781	-0.223685	0.585685
C	0.136085	-1.026499	-0.115506
C	-5.719225	0.877455	0.198850
C	-5.343167	-1.614519	0.474808
C	2.451568	-0.607402	-0.311640
C	3.066368	0.385911	0.445304
C	2.364758	1.681569	0.773620
C	3.094398	-1.791563	-0.627834
C	4.363519	0.142167	0.884630
C	4.383322	-2.013273	-0.170629
C	5.017806	-1.043154	0.588482
C	1.882234	2.459724	-0.422170
C	0.863238	3.310215	-0.408454
H	-1.171324	-0.495791	-1.708543
H	-2.575408	-2.000862	-0.356069
H	-2.280594	-1.019484	1.099001
H	-4.371458	-0.051434	1.595211
H	-3.142225	0.842290	-0.245502
H	0.230096	-0.880342	0.967351
H	0.132279	-2.103399	-0.323847
H	-5.264545	1.866176	0.272512
H	-6.574472	0.858028	0.871680
H	-6.096383	0.737414	-0.816432
H	-4.654193	-2.391769	0.802822
H	-5.658964	-1.829911	-0.548584
H	-6.226206	-1.674840	1.108290
H	-0.389687	1.447488	-0.532158
H	3.066740	2.310160	1.326694
H	1.525816	1.503749	1.453216
H	2.588433	-2.524620	-1.243712
H	4.870012	0.900781	1.469402
H	4.892446	-2.935495	-0.417315
H	6.026864	-1.204286	0.943749
H	2.452857	2.331999	-1.337440
H	0.604248	3.890473	-1.284479
H	0.286391	3.491347	0.493189
H	-3.816318	-0.242789	-1.269464

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	1.405392
O1	C10	1.386429
O2	C4	1.409422
O2	H32	0.971321
N3	C6	1.508848
N3	C5	1.492555
N3	H23	1.029010
N3	H42	1.019717
C4	C5	1.521112
C4	C7	1.514412
C4	H19	1.098325
C5	H21	1.090040
C5	H20	1.086881
C6	C8	1.517864
C6	C9	1.516578
C6	H22	1.091415
C7	H25	1.096875
C7	H24	1.096713
C8	H28	1.092088
C8	H26	1.090747
C8	H27	1.088359
C9	H30	1.092453
C9	H29	1.089218
C9	H31	1.088437
C10	C11	1.391982
C10	C13	1.383997
C11	C12	1.509562
C11	C14	1.391050
C12	C17	1.506077
C12	H34	1.094209
C12	H33	1.092610
C13	C15	1.385466
C13	H35	1.082903
C14	C16	1.385922
C14	H36	1.083508
C15	C16	1.385623
C15	H37	1.081922
C16	H38	1.081839
C17	C18	1.327357
C17	H39	1.086114
C18	H41	1.085597
C18	H40	1.082218

Total SCF energy

	Value	Units
Total Energy	-791.07833081	Eh
Nuclear Repulsion	1333.98061379	Eh
Electronic Energy	-2125.05894461	Eh
One Electron Energy	-3704.01359100	Eh
Two Electron Energy	1578.95464640	Eh
Potential Energy	-1577.91548912	Eh
Kinetic Energy	786.83715831	Eh
Virial Ratio	2.00539015
Dispersion correction	-0.018731108	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-26.14751	21.01063	-5.13688
y	0.87041	-1.61517	-0.74476
z	2.47368	-2.41134	0.06234
μ [Debye]			13.19438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-791.07833081	Eh
Final Single Point Energy	-791.09909351
Nuclear Repulsion	1333.98061379	Eh
Zero point vibrational energy	0.37620281	Eh
Dispersion correction	-0.018731108	Eh


Total enthalpy	-790.70273703	Eh
Final Gibbs free energy	-790.76830485	Eh

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