DILOXANIDE_FUR_2

Title:	DILOXANIDE_FUR_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286017
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H12Cl2NO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

33
DILOXANIDE_FUR_2
Cl	-5.202745	1.110629	1.191918
Cl	-5.860285	-1.450684	-0.048591
O	2.989680	-0.586999	-0.392881
O	6.066603	0.784119	0.691615
O	-3.014669	-1.434830	0.464422
O	3.442187	1.368430	0.652154
N	-2.478049	0.531355	-0.545346
C	-1.096303	0.252346	-0.490833
C	-0.519313	-0.289091	0.660130
C	-0.289701	0.535006	-1.591788
C	1.602004	-0.263683	-0.410015
C	0.835675	-0.558895	0.701828
C	1.071390	0.280202	-1.559436
C	-2.913330	1.716116	-1.282074
C	-3.364984	-0.401442	-0.036829
C	-4.856305	-0.025455	-0.132941
C	5.184686	-0.089175	0.139127
C	3.819302	0.250625	0.136739
C	5.845831	-1.199732	-0.333362
C	7.202974	-0.987188	-0.051734
C	7.268879	0.230594	0.568377
H	-1.132317	-0.512761	1.518422
H	-0.723774	0.936111	-2.496802
H	1.282517	-1.003163	1.581984
H	1.695843	0.475094	-2.421020
H	-3.756977	2.182439	-0.780988
H	-3.181989	1.489393	-2.315800
H	-2.105857	2.443614	-1.281315
H	-5.100720	0.483510	-1.058432
H	5.394636	-2.050726	-0.817476
H	8.030852	-1.639095	-0.271757
H	8.094634	0.801596	0.961504
H	2.477215	1.480159	0.596178

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	C16	1.779314
Cl2	C16	1.745385
O3	C11	1.424946
O3	C18	1.292433
O4	C17	1.358552
O4	C21	1.329302
O5	C15	1.200776
O6	C18	1.287384
O6	H33	0.973030
N7	C14	1.461471
N7	C8	1.410688
N7	C15	1.383963
C8	C9	1.396706
C8	C10	1.393774
C9	C12	1.382218
C9	H22	1.078178
C10	C13	1.385114
C10	H23	1.080905
C11	C12	1.382246
C11	C13	1.377872
C12	H24	1.082459
C13	H25	1.081782
C14	H27	1.091866
C14	H28	1.086861
C14	H26	1.086409
C15	C16	1.540987
C16	H29	1.084121
C17	C18	1.407033
C17	C19	1.376116
C19	C20	1.402258
C19	H30	1.078023
C20	C21	1.368165
C20	H31	1.076464
C21	H32	1.078176

Total SCF energy

	Value	Units
Total Energy	-1816.58647344	Eh
Nuclear Repulsion	1806.14810819	Eh
Electronic Energy	-3622.73458164	Eh
One Electron Energy	-6060.86352799	Eh
Two Electron Energy	2438.12894635	Eh
Potential Energy	-3627.44492140	Eh
Kinetic Energy	1810.85844796	Eh
Virial Ratio	2.00316315
Dispersion correction	-0.014343993	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	25.96465	-19.59935	6.36530
y	5.33794	-4.16542	1.17252
z	-7.99984	6.92163	-1.07821
μ [Debye]			16.67822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1816.58647344	Eh
Final Single Point Energy	-1816.60458784
Nuclear Repulsion	1806.14810819	Eh
Zero point vibrational energy	0.24554537	Eh
Dispersion correction	-0.014343993	Eh


Total enthalpy	-1816.33902177	Eh
Final Gibbs free energy	-1816.40595762	Eh

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