ECONAZOLE_R_2

Title:	ECONAZOLE_R_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286006
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_2
Cl	-2.186590	1.969216	1.430720
Cl	-6.709958	-0.651264	0.267754
Cl	6.047654	-0.253095	0.910258
O	-0.144471	-1.160512	-0.923954
N	0.948306	1.501454	-1.334587
N	3.089868	1.394462	-1.405031
C	-0.767037	0.000474	-0.432865
C	-0.458938	1.113168	-1.434090
C	-2.259855	-0.167169	-0.252179
C	0.376172	-2.043597	0.076197
C	-2.989414	0.685324	0.571650
C	-2.949443	-1.174146	-0.915211
C	1.806177	-1.686286	0.379347
C	1.433759	2.550603	-0.582103
C	1.970999	0.809370	-1.812609
C	-4.354715	0.549111	0.741048
C	-4.315587	-1.332159	-0.764826
C	-5.011107	-0.467302	0.065142
C	2.783177	2.484965	-0.628045
C	2.827031	-2.171668	-0.433806
C	2.133065	-0.804606	1.404430
C	4.137064	-1.756087	-0.262538
C	3.438510	-0.373442	1.586654
C	4.429477	-0.837433	0.736476
H	-0.327186	0.290943	0.526636
H	-0.662233	0.766859	-2.446088
H	-1.057988	1.998866	-1.239412
H	-0.249754	-2.009202	0.971125
H	0.306426	-3.045753	-0.343715
H	-2.397534	-1.850627	-1.553781
H	0.776374	3.243785	-0.087187
H	1.897296	-0.082267	-2.409565
H	-4.898156	1.220358	1.390338
H	-4.840772	-2.121275	-1.284169
H	3.538941	3.108455	-0.185354
H	2.596122	-2.887847	-1.214068
H	1.364555	-0.451007	2.082112
H	4.929258	-2.144168	-0.889047
H	3.688342	0.312657	2.384563
H	4.016873	1.049203	-1.595518

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	1.740950
Cl2	C18	1.720752
Cl3	C24	1.729204
O4	C10	1.432205
O4	C7	1.405932
N5	C8	1.463217
N5	C14	1.379351
N5	C15	1.324155
N6	C19	1.373668
N6	C15	1.326771
N6	H40	1.007386
C7	C8	1.528223
C7	C9	1.513029
C7	H25	1.094753
C8	H26	1.088760
C8	H27	1.086840
C9	C11	1.392011
C9	C12	1.388937
C10	C13	1.504821
C10	H28	1.092640
C10	H29	1.088810
C11	C16	1.382496
C12	C17	1.383450
C12	H30	1.081666
C13	C20	1.392464
C13	C21	1.391047
C14	C19	1.351794
C14	H31	1.075917
C15	H32	1.075549
C16	C18	1.385927
C16	H33	1.080499
C17	C18	1.385847
C17	H34	1.080852
C19	H35	1.075125
C20	C22	1.385001
C20	H36	1.083993
C21	C23	1.386829
C21	H37	1.083925
C22	C24	1.388330
C22	H38	1.081985
C23	C24	1.385679
C23	H39	1.081576

Total SCF energy

	Value	Units
Total Energy	-2260.75426442	Eh
Nuclear Repulsion	2445.11050919	Eh
Electronic Energy	-4705.86477361	Eh
One Electron Energy	-7940.75855891	Eh
Two Electron Energy	3234.89378530	Eh
Potential Energy	-4514.88196443	Eh
Kinetic Energy	2254.12770001	Eh
Virial Ratio	2.00293975
Dispersion correction	-0.026229187	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.31071	-9.77042	2.54030
y	-3.91745	5.12216	1.20471
z	-9.34329	7.54499	-1.79830
μ [Debye]			8.48303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2260.75426442	Eh
Final Single Point Energy	-2260.78414098
Nuclear Repulsion	2445.11050919	Eh
Zero point vibrational energy	0.31254556	Eh
Dispersion correction	-0.026229187	Eh


Total enthalpy	-2260.44981072	Eh
Final Gibbs free energy	-2260.51990395	Eh

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