ALPRENOLOL_2

Title:	ALPRENOLOL_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286187
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_2
O	0.934440	-0.097561	-0.043287
O	-1.424005	0.730267	0.992168
N	-3.766323	0.341515	-0.047957
C	-1.355859	0.076840	-0.257624
C	-2.692049	-0.631446	-0.404773
C	-5.124177	-0.228885	0.290224
C	-0.187632	-0.889173	-0.313139
C	-5.999856	0.907085	0.786729
C	-5.699482	-0.949428	-0.913800
C	2.172525	-0.700337	0.042045
C	3.226595	0.141226	0.401685
C	2.998274	1.610410	0.662018
C	2.372505	-2.046380	-0.213355
C	4.491843	-0.416949	0.489745
C	3.653377	-2.575662	-0.113750
C	4.714441	-1.763853	0.236950
C	2.820464	2.402900	-0.604113
C	3.558576	3.446905	-0.943246
H	-1.230301	0.816762	-1.059354
H	-2.857121	-0.999948	-1.414005
H	-2.767674	-1.455844	0.304082
H	-4.931770	-0.934680	1.100149
H	-3.396769	0.863310	0.755588
H	-0.306490	-1.672544	0.445104
H	-0.125504	-1.357204	-1.302338
H	-5.558200	1.418850	1.642822
H	-6.961888	0.508672	1.103294
H	-6.190216	1.637986	-0.002031
H	-5.091678	-1.797594	-1.225972
H	-5.823049	-0.270454	-1.760669
H	-6.685100	-1.334169	-0.658463
H	-0.542305	1.035713	1.224783
H	3.841756	2.009481	1.225858
H	2.113576	1.732801	1.294225
H	1.553244	-2.694267	-0.492491
H	5.322666	0.222207	0.763651
H	3.810447	-3.627242	-0.314166
H	5.712920	-2.172051	0.315170
H	2.033907	2.063931	-1.272449
H	3.392936	3.979215	-1.870732
H	4.359654	3.806568	-0.307407
H	-3.874991	1.023389	-0.798775

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	1.399470
O1	C10	1.379665
O2	C4	1.411946
O2	H32	0.961666
N3	C6	1.511122
N3	C5	1.492661
N3	H23	1.026901
N3	H42	1.020043
C4	C5	1.519449
C4	C7	1.516910
C4	H19	1.098190
C5	H21	1.089875
C5	H20	1.087010
C6	C8	1.517814
C6	C9	1.516520
C6	H22	1.091396
C7	H24	1.096690
C7	H25	1.096097
C8	H28	1.092060
C8	H26	1.090806
C8	H27	1.088325
C9	H30	1.092457
C9	H29	1.089157
C9	H31	1.088423
C10	C11	1.395934
C10	C13	1.384577
C11	C12	1.509439
C11	C14	1.385701
C12	C17	1.504242
C12	H34	1.094238
C12	H33	1.090245
C13	C15	1.389494
C13	H35	1.081140
C14	C16	1.388382
C14	H36	1.083426
C15	C16	1.381261
C15	H37	1.081970
C16	H38	1.081529
C17	C18	1.322788
C17	H39	1.086391
C18	H41	1.084147
C18	H40	1.082137

Total SCF energy

	Value	Units
Total Energy	-791.07630036	Eh
Nuclear Repulsion	1304.80102373	Eh
Electronic Energy	-2095.87732409	Eh
One Electron Energy	-3645.58955572	Eh
Two Electron Energy	1549.71223163	Eh
Potential Energy	-1577.90729624	Eh
Kinetic Energy	786.83099587	Eh
Virial Ratio	2.00539545
Dispersion correction	-0.017113752	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.76126	18.66645	-6.09481
y	2.79282	-3.00353	-0.21071
z	-2.32127	1.96428	-0.35699
μ [Debye]			15.52758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-791.07630036	Eh
Final Single Point Energy	-791.09560649
Nuclear Repulsion	1304.80102373	Eh
Zero point vibrational energy	0.3763245	Eh
Dispersion correction	-0.017113752	Eh


Total enthalpy	-790.69880541	Eh
Final Gibbs free energy	-790.76541087	Eh

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