DILOXANIDE_FUR_4

Title:	DILOXANIDE_FUR_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286015
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_4
Cl	5.116432	0.958301	1.360071
Cl	5.444159	0.777702	-1.556135
O	-3.013593	-0.711971	-0.071432
O	-5.897471	1.377150	-0.053360
O	2.680606	1.066711	-0.796167
O	-3.114399	1.546596	0.081158
N	2.523614	-0.914514	0.303578
C	1.078448	-0.850999	0.212374
C	0.371363	-0.160482	1.188018
C	0.435667	-1.486804	-0.839010
C	-1.655372	-0.712363	0.041905
C	-1.006307	-0.090671	1.102934
C	-0.943125	-1.412977	-0.921428
C	3.126047	-2.057098	1.015172
C	3.222141	0.052765	-0.211675
C	4.731926	0.076679	-0.125687
C	-5.111871	0.275857	-0.086030
C	-3.680334	0.500176	-0.009330
C	-5.874383	-0.847961	-0.184802
C	-7.220490	-0.404927	-0.214239
C	-7.164168	0.949483	-0.131463
H	0.892487	0.317540	2.008497
H	1.002283	-2.025916	-1.587670
H	-1.572477	0.447153	1.848345
H	-1.478052	-1.888210	-1.731926
H	3.871582	-1.712408	1.728213
H	3.564054	-2.758566	0.306900
H	2.328193	-2.554088	1.556715
H	5.123587	-0.928718	-0.021131
H	-5.511154	-1.860566	-0.229962
H	-8.109975	-1.006751	-0.287013
H	-7.921995	1.714470	-0.117421
H	1.710086	1.028753	-0.773436

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	1.769909
Cl2	C16	1.744961
O3	C18	1.384811
O3	C11	1.362942
O4	C17	1.353174
O4	C21	1.339224
O5	C15	1.289565
O5	H33	0.971528
O6	C18	1.193091
N7	C14	1.474717
N7	C8	1.449433
N7	C15	1.299636
C8	C9	1.388764
C8	C10	1.386659
C9	C12	1.382059
C9	H22	1.083172
C10	C13	1.383225
C10	H23	1.082676
C11	C12	1.390528
C11	C13	1.387864
C12	H24	1.079556
C13	H25	1.081157
C14	H27	1.088833
C14	H26	1.087686
C14	H28	1.084822
C15	C16	1.512421
C16	H29	1.084045
C17	C18	1.451034
C17	C19	1.361671
C19	C20	1.417445
C19	H30	1.076728
C20	C21	1.358105
C20	H31	1.076416
C21	H32	1.076896

Total SCF energy

	Value	Units
Total Energy	-1816.59796360	Eh
Nuclear Repulsion	1812.72610617	Eh
Electronic Energy	-3629.32406977	Eh
One Electron Energy	-6073.08231906	Eh
Two Electron Energy	2443.75824929	Eh
Potential Energy	-3627.47824712	Eh
Kinetic Energy	1810.88028351	Eh
Virial Ratio	2.00315740
Dispersion correction	-0.014908655	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.48467	22.45228	1.96761
y	-13.23375	10.93802	-2.29573
z	2.87385	-2.58610	0.28775
μ [Debye]			7.71999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1816.5979636	Eh
Final Single Point Energy	-1816.61658846
Nuclear Repulsion	1812.72610617	Eh
Zero point vibrational energy	0.24540265	Eh
Dispersion correction	-0.014908655	Eh


Total enthalpy	-1816.3508359	Eh
Final Gibbs free energy	-1816.41879771	Eh

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