N_DESALKYLFLURAZEPAM_0

Title:	N_DESALKYLFLURAZEPAM_0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285226
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C15H11ClFN2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

31
N_DESALKYLFLURAZEPAM_0
Cl	2.307505	-3.548403	-0.746200
F	-3.092687	1.018173	-1.430303
O	1.409209	4.310529	0.502204
N	1.787796	2.111013	0.883006
N	-0.693234	1.894544	-0.568271
C	0.758788	0.070193	-0.053752
C	-0.568075	0.659622	-0.173795
C	1.858134	0.778734	0.469458
C	-1.761960	-0.115955	0.160047
C	0.917317	-1.275394	-0.424644
C	0.395631	2.749169	-1.008714
C	3.060953	0.096881	0.658243
C	1.241463	3.168782	0.185876
C	2.124752	-1.910660	-0.263973
C	3.198329	-1.224784	0.301590
C	-2.995039	0.088084	-0.468863
C	-1.707566	-1.092118	1.165736
C	-4.115404	-0.645389	-0.156948
C	-2.826899	-1.820039	1.508933
C	-4.025920	-1.602010	0.841582
H	0.084267	-1.814770	-0.853138
H	2.444963	2.401827	1.592050
H	-0.018959	3.640905	-1.466322
H	1.005156	2.213273	-1.739140
H	3.905436	0.627488	1.079101
H	4.143589	-1.730999	0.443835
H	-0.777503	-1.256448	1.692177
H	-5.036074	-0.458228	-0.691860
H	-2.767915	-2.558428	2.295966
H	-4.903277	-2.179019	1.102319
H	-1.620017	2.294934	-0.586113

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	C14	1.717016
F2	C16	1.341256
O3	C13	1.196574
N4	C8	1.396759
N4	C13	1.379618
N4	H22	1.009547
N5	C11	1.452584
N5	C7	1.302424
N5	H31	1.009731
C6	C7	1.456847
C6	C8	1.408666
C6	C10	1.404741
C7	C9	1.462304
C8	C12	1.395470
C9	C17	1.402592
C9	C16	1.399158
C10	C14	1.373782
C10	H21	1.080975
C11	C13	1.522679
C11	H24	1.091892
C11	H23	1.084658
C12	C15	1.375817
C12	H25	1.082505
C14	C15	1.393863
C15	H26	1.081667
C16	C18	1.374951
C17	C19	1.378608
C17	H27	1.081278
C18	C20	1.385710
C18	H28	1.081107
C19	C20	1.389441
C19	H29	1.080795
C20	H30	1.081979

Total SCF energy

	Value	Units
Total Energy	-1322.85996043	Eh
Nuclear Repulsion	1614.23255199	Eh
Electronic Energy	-2937.09251241	Eh
One Electron Energy	-4995.61153125	Eh
Two Electron Energy	2058.51901884	Eh
Potential Energy	-2641.51577340	Eh
Kinetic Energy	1318.65581298	Eh
Virial Ratio	2.00318821
Dispersion correction	-0.014954485	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.63686	2.83660	-0.80026
y	5.15541	-5.17595	-0.02054
z	5.17725	-4.89239	0.28486
μ [Debye]			2.15975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.85996043	Eh
Final Single Point Energy	-1322.87495031
Nuclear Repulsion	1614.23255199	Eh
Zero point vibrational energy	0.23710218	Eh
Dispersion correction	-0.014954485	Eh


Total enthalpy	-1322.62131848	Eh
Final Gibbs free energy	-1322.67973694	Eh

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