ECONAZOLE_R_6

Title:	ECONAZOLE_R_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286003
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H16Cl3N2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

40
ECONAZOLE_R_6
Cl	-1.738023	-2.405931	1.566775
Cl	-6.214723	-0.131657	-0.282340
Cl	6.368547	-0.301996	1.030222
O	0.292780	-0.006267	-1.573247
N	-0.042385	1.530481	0.867170
N	-1.247545	3.278249	1.183228
C	-0.206008	-0.587954	-0.398348
C	0.378825	0.131676	0.832914
C	-1.719234	-0.518414	-0.395190
C	1.339263	-0.729978	-2.226455
C	-2.490141	-1.276429	0.483665
C	-2.386233	0.353368	-1.249501
C	2.638201	-0.664169	-1.470124
C	0.560323	2.565949	0.188753
C	-1.139690	1.983027	1.453951
C	-3.870459	-1.167971	0.525014
C	-3.763880	0.481520	-1.225431
C	-4.500330	-0.279140	-0.330628
C	-0.194222	3.669909	0.390640
C	3.392869	0.506327	-1.484023
C	3.077492	-1.730639	-0.696190
C	4.540130	0.625371	-0.720132
C	4.226126	-1.628719	0.074961
C	4.945606	-0.444985	0.067157
H	0.105768	-1.633645	-0.315669
H	0.048390	-0.345494	1.752801
H	1.465524	0.112667	0.799294
H	1.026071	-1.767272	-2.374841
H	1.431860	-0.260945	-3.204527
H	-1.804837	0.926373	-1.958646
H	1.466348	2.416358	-0.370478
H	-1.824933	1.398051	2.044232
H	-4.445694	-1.776457	1.208293
H	-4.267576	1.156494	-1.903319
H	-0.073254	4.682366	0.049880
H	3.087454	1.332654	-2.116989
H	2.523083	-2.662285	-0.694397
H	5.131040	1.531012	-0.740507
H	4.566271	-2.462161	0.674093
H	-1.988948	3.872136	1.516205

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	C11	1.736256
Cl2	C18	1.721402
Cl3	C24	1.724152
O4	C10	1.430232
O4	C7	1.402689
N5	C8	1.461248
N5	C14	1.376844
N5	C15	1.324080
N6	C19	1.375166
N6	C15	1.327601
N6	H40	1.006605
C7	C8	1.541396
C7	C9	1.514826
C7	H25	1.094308
C8	H26	1.087690
C8	H27	1.087385
C9	C11	1.393295
C9	C12	1.390949
C10	C13	1.504529
C10	H28	1.093657
C10	H29	1.088665
C11	C16	1.385190
C12	C17	1.383804
C12	H30	1.081315
C13	C20	1.392759
C13	C21	1.388996
C14	C19	1.352340
C14	H31	1.075174
C15	H32	1.077120
C16	C18	1.385237
C16	H33	1.080750
C17	C18	1.386230
C17	H34	1.081125
C19	H35	1.075091
C20	C22	1.383441
C20	H36	1.084777
C21	C23	1.387235
C21	H37	1.084130
C22	C24	1.389207
C22	H38	1.081562
C23	C24	1.385258
C23	H39	1.081334

Total SCF energy

	Value	Units
Total Energy	-2260.75025905	Eh
Nuclear Repulsion	2429.39759812	Eh
Electronic Energy	-4690.14785717	Eh
One Electron Energy	-7909.79953498	Eh
Two Electron Energy	3219.65167781	Eh
Potential Energy	-4514.86531779	Eh
Kinetic Energy	2254.11505874	Eh
Virial Ratio	2.00294359
Dispersion correction	-0.024594044	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.31695	-9.10502	-0.78807
y	10.28144	-7.06796	3.21348
z	-8.56939	9.32684	0.75744
μ [Debye]			8.62760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2260.75025905	Eh
Final Single Point Energy	-2260.778398
Nuclear Repulsion	2429.39759812	Eh
Zero point vibrational energy	0.31236405	Eh
Dispersion correction	-0.024594044	Eh


Total enthalpy	-2260.44415645	Eh
Final Gibbs free energy	-2260.51488147	Eh

Report data

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