DILOXANIDE_FUR_1

Title:	DILOXANIDE_FUR_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286018
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_1
Cl	5.244048	1.143302	1.051932
Cl	5.863670	-0.071177	-1.531222
O	-2.971174	-0.430737	-0.546860
O	-6.051990	0.625060	0.785704
O	3.016955	0.448786	-1.465498
O	-3.409764	0.565636	1.381411
N	2.514002	-0.599544	0.488151
C	1.124235	-0.541882	0.230704
C	0.535249	0.632275	-0.239152
C	0.332033	-1.661964	0.462957
C	-1.570789	-0.447922	-0.232496
C	-0.823840	0.681915	-0.482212
C	-1.034133	-1.623023	0.232531
C	2.964850	-1.345828	1.660142
C	3.381947	-0.071980	-0.445835
C	4.879252	-0.169984	-0.092294
C	-5.184024	0.080765	-0.112346
C	-3.818951	0.076965	0.259108
C	-5.858239	-0.356971	-1.221640
C	-7.214845	-0.063845	-0.987338
C	-7.268978	0.527877	0.240209
H	1.142899	1.503637	-0.425329
H	0.779082	-2.584089	0.807388
H	-1.284191	1.584591	-0.860964
H	-1.652315	-2.495664	0.392826
H	3.803397	-0.840475	2.131848
H	3.247036	-2.372608	1.418019
H	2.158330	-1.367983	2.388297
H	5.132407	-1.099780	0.404195
H	-5.420839	-0.826419	-2.087951
H	-8.049781	-0.261266	-1.637728
H	-8.084145	0.916868	0.828398
H	-4.140043	0.920067	1.907917

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	1.779621
Cl2	C16	1.746240
O3	C11	1.435339
O3	C18	1.275175
O4	C17	1.362393
O4	C21	1.337187
O5	C15	1.201719
O6	C18	1.290658
O6	H33	0.967542
N7	C14	1.460742
N7	C8	1.414587
N7	C15	1.379849
C8	C9	1.395104
C8	C10	1.391441
C9	C12	1.381544
C9	H22	1.078505
C10	C13	1.386009
C10	H23	1.081111
C11	C12	1.377252
C11	C13	1.372994
C12	H24	1.081758
C13	H25	1.081363
C14	H27	1.092030
C14	H28	1.086819
C14	H26	1.086761
C15	C16	1.541596
C16	H29	1.084025
C17	C18	1.414714
C17	C19	1.369931
C19	C20	1.407551
C19	H30	1.078051
C20	C21	1.363795
C20	H31	1.076615
C21	H32	1.077858

Total SCF energy

	Value	Units
Total Energy	-1816.58541558	Eh
Nuclear Repulsion	1801.17448380	Eh
Electronic Energy	-3617.75989938	Eh
One Electron Energy	-6051.62498860	Eh
Two Electron Energy	2433.86508922	Eh
Potential Energy	-3627.44350044	Eh
Kinetic Energy	1810.85808486	Eh
Virial Ratio	2.00316277
Dispersion correction	-0.014164563	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-27.45167	19.59805	-7.85363
y	-7.67081	6.88778	-0.78303
z	5.88114	-4.34514	1.53599
μ [Debye]			20.43767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1816.58541558	Eh
Final Single Point Energy	-1816.60410234
Nuclear Repulsion	1801.1744838	Eh
Zero point vibrational energy	0.24558347	Eh
Dispersion correction	-0.014164563	Eh


Total enthalpy	-1816.33840664	Eh
Final Gibbs free energy	-1816.40565554	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License