etaconazole_RR_CONF15_octanol

Title:	etaconazole_RR_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209622
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF15_octanol
Cl	0.202576	0.959327	-2.338859
Cl	2.886243	4.439861	0.670135
O	-1.394861	-0.630181	-0.398132
O	-0.479728	-1.199506	1.570778
N	-0.009586	-3.078610	-0.508574
N	0.121949	-4.012614	0.436649
N	-1.368769	-4.661454	-1.102874
C	-0.182390	-0.758973	0.276638
C	-2.451935	-0.559809	0.553896
C	-1.880674	-1.371913	1.706710
C	0.678268	-1.817867	-0.429770
C	0.582801	0.561305	0.346262
C	-2.815774	0.868427	0.927105
C	-3.209650	1.722963	-0.266327
C	0.796159	1.376778	-0.764166
C	1.125256	0.983956	1.556562
C	1.500118	2.568591	-0.674265
C	1.832951	2.167864	1.675223
C	-0.908370	-3.474560	-1.414161
C	2.011363	2.954716	0.551777
C	-0.705539	-4.943273	0.036805
H	-3.316743	-1.053343	0.103955
H	-2.192866	-1.004021	2.685467
H	-2.146586	-2.430972	1.638181
H	1.605383	-1.967042	0.121291
H	0.942011	-1.498958	-1.436526
H	-3.652710	0.811501	1.628948
H	-1.992920	1.339914	1.473384
H	-3.502618	2.723436	0.053090
H	-2.389367	1.833230	-0.975107
H	-4.056265	1.291181	-0.803829
H	0.990066	0.378541	2.441147
H	1.645178	3.183187	-1.551878
H	2.234963	2.465525	2.633678
H	-1.182356	-2.881133	-2.271887
H	-0.833031	-5.864244	0.584503

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.733858
Cl2	C20	1.727738
O3	C9	1.424330
O3	C8	1.393552
O4	C10	1.418045
O4	C8	1.399027
N5	C11	1.438341
N5	C19	1.335918
N5	N6	1.335332
N6	C21	1.307952
N7	C21	1.348393
N7	C19	1.310566
C8	C11	1.536555
C8	C12	1.527579
C9	C10	1.521457
C9	C13	1.520369
C9	H22	1.092664
C10	H24	1.094080
C10	H23	1.091226
C11	H25	1.088790
C11	H26	1.088495
C12	C15	1.394119
C12	C16	1.392019
C13	C14	1.519753
C13	H28	1.094445
C13	H27	1.093749
C14	H31	1.091834
C14	H29	1.090323
C14	H30	1.089675
C15	C17	1.387104
C16	C18	1.384395
C16	H32	1.080414
C17	C20	1.383345
C17	H33	1.081192
C18	C20	1.383148
C18	H34	1.081134
C19	H35	1.078387
C21	H36	1.079081

Solvation input


CPCM Dielectric	-0.02274345Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72647919	Eh
Nuclear Repulsion	2046.28860039	Eh
Electronic Energy	-3824.01507958	Eh
One Electron Energy	-6506.01002303	Eh
Two Electron Energy	2681.99494345	Eh
Potential Energy	-3550.52857000	Eh
Kinetic Energy	1772.80209081	Eh
Virial Ratio	2.00277774
Dispersion correction	-0.021551954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.93740	20.52608	-0.41132
y	-9.78283	10.97814	1.19531
z	8.23452	-7.60507	0.62945
μ [Debye]			3.58940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72647919	Eh
Final Single Point Energy	-1777.74803114
CPCM Dielectric	-0.02274345	Eh
Nuclear Repulsion	2046.28860039	Eh
Dispersion correction	-0.021551954	Eh

Report data

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