Midazolam_0c

Title:	Midazolam_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285239
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_0c
Cl	-0.707383	4.386252	-0.527781
F	-3.008169	-1.782793	-1.692706
N	2.258067	-0.688212	0.019142
N	-0.243455	-1.765721	-1.203864
N	3.612320	-2.216337	0.653510
C	1.528006	0.536598	-0.111882
C	2.113305	-1.751812	-0.867138
C	0.151537	0.497335	-0.343616
C	1.037752	-1.700155	-1.888916
C	-0.625309	-0.776410	-0.505816
C	3.169836	-0.995890	0.947616
C	2.970762	-2.711081	-0.461483
C	2.210969	1.741286	-0.034000
C	-0.523141	1.708400	-0.459827
C	-1.935690	-0.845459	0.187542
C	3.607294	-0.179961	2.104363
C	1.527181	2.934651	-0.156397
C	0.155779	2.911227	-0.368334
C	-3.066053	-1.380793	-0.424271
C	-2.066830	-0.388888	1.499703
C	-4.277578	-1.474263	0.233313
C	-3.266076	-0.487597	2.179112
C	-4.372437	-1.032081	1.541152
H	1.136963	-0.791059	-2.492621
H	1.125737	-2.555066	-2.554929
H	3.162179	-3.694557	-0.851233
H	3.284497	1.752577	0.096723
H	-1.591532	1.708010	-0.627549
H	4.456296	0.452292	1.842910
H	2.795804	0.459868	2.444812
H	3.906869	-0.830922	2.923623
H	2.052809	3.877578	-0.102375
H	-1.205888	0.043694	1.995593
H	-5.127140	-1.888376	-0.292068
H	-3.341417	-0.138096	3.199583
H	-5.317929	-1.106595	2.061879
H	4.306628	-2.706709	1.192346

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	1.716441
F2	C19	1.331872
N3	C6	1.431892
N3	C7	1.392011
N3	C11	1.337181
N4	C9	1.454334
N4	C10	1.269575
N5	C12	1.378252
N5	C11	1.331083
N5	H37	1.006416
C6	C8	1.396391
C6	C13	1.387003
C7	C9	1.484423
C7	C12	1.349068
C8	C10	1.500741
C8	C14	1.391177
C9	H24	1.095791
C9	H25	1.087284
C10	C15	1.484120
C11	C16	1.481612
C12	H26	1.075068
C13	C17	1.380821
C13	H27	1.081517
C14	C18	1.384231
C14	H28	1.081476
C15	C20	1.395500
C15	C19	1.392343
C16	H29	1.090370
C16	H31	1.088431
C16	H30	1.088027
C17	C18	1.387879
C17	H32	1.080886
C19	C21	1.381646
C20	C22	1.381858
C20	H33	1.083631
C21	C23	1.383823
C21	H34	1.081328
C22	C23	1.388341
C22	H35	1.081290
C23	H36	1.081972

Total SCF energy

	Value	Units
Total Energy	-1418.50259008	Eh
Nuclear Repulsion	1989.36929890	Eh
Electronic Energy	-3407.87188898	Eh
One Electron Energy	-5870.30892880	Eh
Two Electron Energy	2462.43703981	Eh
Potential Energy	-2831.50053960	Eh
Kinetic Energy	1412.99794952	Eh
Virial Ratio	2.00389572
Dispersion correction	-0.018968050	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.26940	-8.78977	4.47963
y	-9.67605	8.41376	-1.26228
z	10.98098	-9.37807	1.60291
μ [Debye]			12.51169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1418.50259008	Eh
Final Single Point Energy	-1418.52465605
Nuclear Repulsion	1989.3692989	Eh
Zero point vibrational energy	0.28944461	Eh
Dispersion correction	-0.018968050	Eh


Total enthalpy	-1418.21619527	Eh
Final Gibbs free energy	-1418.27961133	Eh

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