DILOXANIDE_FUR_3

Title:	DILOXANIDE_FUR_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286016
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_3
Cl	5.081478	1.816715	-0.085639
Cl	5.461646	-0.678461	-1.557991
O	-3.021932	-0.313546	0.627304
O	-5.942709	0.289275	-1.312682
O	2.629453	-0.330881	-1.272305
O	-3.173251	0.553717	-1.461154
N	2.514089	0.046611	0.912301
C	1.066109	-0.042115	0.814965
C	0.350800	1.087972	0.459478
C	0.443442	-1.242014	1.103663
C	-1.660457	-0.190224	0.648420
C	-1.026697	1.016036	0.377676
C	-0.935260	-1.313574	1.015571
C	3.036889	0.385944	2.240287
C	3.232017	-0.084992	-0.156237
C	4.746093	0.087189	-0.144494
C	-5.136672	-0.074588	-0.288561
C	-3.709295	0.112893	-0.490535
C	-5.875586	-0.553635	0.749090
C	-7.229175	-0.478035	0.332648
C	-7.199726	0.039408	-0.922115
H	0.861425	2.017510	0.240790
H	1.020739	-2.114931	1.380873
H	-1.603157	1.883723	0.095052
H	-1.459094	-2.236398	1.222353
H	4.116225	0.296441	2.291294
H	2.579766	-0.288595	2.959700
H	2.749627	1.409466	2.474794
H	5.185361	-0.383953	0.728117
H	-5.492142	-0.912544	1.688962
H	-8.105544	-0.767615	0.886592
H	-7.971161	0.277251	-1.634800
H	3.270081	-0.476338	-1.988353

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	1.762727
Cl2	C16	1.759605
O3	C18	1.379812
O3	C11	1.367212
O4	C17	1.353113
O4	C21	1.339801
O5	C15	1.291957
O5	H33	0.971744
O6	C18	1.193218
N7	C14	1.466974
N7	C8	1.453958
N7	C15	1.294030
C8	C9	1.383884
C8	C10	1.382324
C9	C12	1.381798
C9	H22	1.082868
C10	C13	1.383366
C10	H23	1.082636
C11	C12	1.389251
C11	C13	1.386588
C12	H24	1.079381
C13	H25	1.081094
C14	H28	1.088628
C14	H27	1.086977
C14	H26	1.084241
C15	C16	1.523880
C16	H29	1.084611
C17	C18	1.453736
C17	C19	1.360955
C19	C20	1.418218
C19	H30	1.076664
C20	C21	1.357588
C20	H31	1.076445
C21	H32	1.076848

Total SCF energy

	Value	Units
Total Energy	-1816.59816965	Eh
Nuclear Repulsion	1808.36178009	Eh
Electronic Energy	-3624.95994974	Eh
One Electron Energy	-6064.70870639	Eh
Two Electron Energy	2439.74875665	Eh
Potential Energy	-3627.47271701	Eh
Kinetic Energy	1810.87454736	Eh
Virial Ratio	2.00316070
Dispersion correction	-0.014602884	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.16714	22.74304	3.57590
y	-3.47178	2.84494	-0.62684
z	12.41277	-10.76155	1.65122
μ [Debye]			10.13745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1816.59816965	Eh
Final Single Point Energy	-1816.61708806
Nuclear Repulsion	1808.36178009	Eh
Zero point vibrational energy	0.24539529	Eh
Dispersion correction	-0.014602884	Eh


Total enthalpy	-1816.35141405	Eh
Final Gibbs free energy	-1816.41915565	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License