Midazolam_0d

Title:	Midazolam_0d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285238
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H14ClFN3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
Midazolam_0d
Cl	-1.403112	4.168950	-0.504235
F	-1.200345	-0.387480	1.901455
N	2.267099	-0.426759	-0.043973
N	0.053118	-1.769717	-1.526230
N	3.770856	-1.795119	0.614777
C	1.374178	0.685150	-0.158696
C	2.349580	-1.430078	-1.004877
C	0.041142	0.454897	-0.495305
C	1.352830	-1.459026	-2.106315
C	-0.509405	-0.908659	-0.780200
C	3.130668	-0.675329	0.944890
C	3.301942	-2.288159	-0.584079
C	1.854266	1.968692	0.048352
C	-0.807920	1.551237	-0.589756
C	-1.834731	-1.240083	-0.201830
C	3.331628	0.099327	2.191266
C	1.000562	3.049559	-0.052883
C	-0.332552	2.833084	-0.371857
C	-2.143432	-0.954249	1.121582
C	-2.807267	-1.876112	-0.970541
C	-3.364137	-1.258910	1.683335
C	-4.042889	-2.186241	-0.432526
C	-4.320318	-1.874895	0.891705
H	1.351349	-0.501009	-2.637876
H	1.617137	-2.237510	-2.817662
H	3.665378	-3.203557	-1.015016
H	2.901099	2.131976	0.265890
H	-1.850567	1.399923	-0.835060
H	4.080933	0.879694	2.056429
H	2.397206	0.566917	2.495891
H	3.667239	-0.562406	2.987494
H	1.365656	4.055065	0.101464
H	-2.574627	-2.117056	-1.999293
H	-3.546513	-1.021910	2.722363
H	-4.791143	-2.670607	-1.044687
H	-5.285621	-2.117657	1.315826
H	4.480553	-2.224609	1.184513

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.717021
F2	C19	1.348645
N3	C6	1.430668
N3	C7	1.391686
N3	C11	1.336184
N4	C9	1.456804
N4	C10	1.270596
N5	C12	1.378486
N5	C11	1.331445
N5	H37	1.006345
C6	C8	1.394025
C6	C13	1.385941
C7	C9	1.485771
C7	C12	1.349210
C8	C10	1.497849
C8	C14	1.389888
C9	H24	1.095608
C9	H25	1.087157
C10	C15	1.483524
C11	C16	1.481192
C12	H26	1.075056
C13	C17	1.381062
C13	H27	1.081593
C14	C18	1.384408
C14	H28	1.081750
C15	C20	1.393297
C15	C19	1.388674
C16	H29	1.090235
C16	H30	1.088385
C16	H31	1.088349
C17	C18	1.387732
C17	H32	1.080814
C19	C21	1.377863
C20	C22	1.382896
C20	H33	1.081899
C21	C23	1.385784
C21	H34	1.081207
C22	C23	1.388341
C22	H35	1.081312
C23	H36	1.081953

Total SCF energy

	Value	Units
Total Energy	-1418.50778385	Eh
Nuclear Repulsion	2013.62514162	Eh
Electronic Energy	-3432.13292547	Eh
One Electron Energy	-5918.91244899	Eh
Two Electron Energy	2486.77952352	Eh
Potential Energy	-2831.51257557	Eh
Kinetic Energy	1413.00479171	Eh
Virial Ratio	2.00389453
Dispersion correction	-0.019244576	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.33878	-6.32201	4.01677
y	-12.76531	11.52434	-1.24097
z	1.60991	-0.84462	0.76529
μ [Debye]			10.86157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1418.50778385	Eh
Final Single Point Energy	-1418.53010498
Nuclear Repulsion	2013.62514162	Eh
Zero point vibrational energy	0.28947464	Eh
Dispersion correction	-0.019244576	Eh


Total enthalpy	-1418.22161844	Eh
Final Gibbs free energy	-1418.28491735	Eh

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