etaconazole_RR_CONF54_octanol

Title:	etaconazole_RR_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437910
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF54_octanol
Cl	2.066161	-0.193400	1.912995
Cl	2.683277	4.613401	-0.297339
O	-1.570721	-0.493151	-0.755714
O	-0.666961	-0.964552	1.246777
N	-0.213688	-2.945994	-0.829783
N	-0.113288	-3.842238	0.154508
N	-1.552291	-4.551884	-1.409284
C	-0.360788	-0.607328	-0.066638
C	-2.663788	-0.547437	0.159301
C	-2.045399	-1.271334	1.346284
C	0.473923	-1.683503	-0.780601
C	0.418250	0.705077	-0.081675
C	-3.217879	0.828286	0.487685
C	-3.775402	1.559250	-0.722112
C	1.499798	0.966176	0.758434
C	0.084038	1.686883	-1.009097
C	2.197575	2.164148	0.700451
C	0.763840	2.889961	-1.090719
C	-1.078149	-3.378971	-1.751654
C	1.817237	3.119922	-0.224307
C	-0.928161	-4.787878	-0.237442
H	-3.445078	-1.151745	-0.308912
H	-2.416774	-0.909772	2.306947
H	-2.212533	-2.352157	1.303164
H	1.429122	-1.834595	-0.281083
H	0.682156	-1.360704	-1.801545
H	-4.017868	0.686216	1.220561
H	-2.454010	1.435354	0.984194
H	-3.011128	1.760791	-1.473357
H	-4.567106	0.981463	-1.203793
H	-4.203377	2.519436	-0.431470
H	-0.731480	1.514230	-1.696267
H	3.028373	2.342523	1.368752
H	0.470915	3.630057	-1.822034
H	-1.317523	-2.819621	-2.642307
H	-1.077188	-5.685595	0.342256

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	1.731587
Cl2	C20	1.727958
O3	C9	1.426532
O3	C8	1.397068
O4	C8	1.395138
O4	C10	1.415665
N5	C11	1.438441
N5	N6	1.334976
N5	C19	1.335892
N6	C21	1.308387
N7	C21	1.348497
N7	C19	1.310631
C8	C12	1.526281
C8	C11	1.537738
C9	C13	1.519035
C9	C10	1.521631
C9	H22	1.093081
C10	H23	1.091568
C10	H24	1.094519
C11	H26	1.090819
C11	H25	1.088463
C12	C15	1.394167
C12	C16	1.391313
C13	H28	1.094782
C13	H27	1.094200
C13	C14	1.519457
C14	H31	1.090684
C14	H29	1.090460
C14	H30	1.092085
C15	C17	1.387585
C16	H32	1.080315
C16	C18	1.384265
C17	C20	1.383235
C17	H33	1.081050
C18	C20	1.383184
C18	H34	1.080911
C19	H35	1.078626
C21	H36	1.078960

Solvation input


CPCM Dielectric	-0.02426694Eh
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	-1777.72548851	Eh
Nuclear Repulsion	2030.65774412	Eh
Electronic Energy	-3808.38323263	Eh
One Electron Energy	-6474.87156859	Eh
Two Electron Energy	2666.48833595	Eh
Potential Energy	-3550.52434612	Eh
Kinetic Energy	1772.79885761	Eh
Virial Ratio	2.00277901
Dispersion correction	-0.020891991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.80048	27.86896	-0.93152
y	-6.94067	8.26753	1.32686
z	-6.10767	5.46546	-0.64221
μ [Debye]			4.43231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72548851	Eh
Final Single Point Energy	-1777.7463805
CPCM Dielectric	-0.02426694	Eh
Nuclear Repulsion	2030.65774412	Eh
Dispersion correction	-0.020891991	Eh

Report data

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