etaconazole_RR_CONF48_octanol

Title:	etaconazole_RR_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209596
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_CONF48_octanol
Cl	0.517389	0.975310	-2.350534
Cl	3.303447	4.262778	0.782427
O	-1.288273	-0.438751	-0.523632
O	-0.605299	-1.073045	1.511387
N	-0.121628	-3.009691	-0.486206
N	-0.171491	-3.947644	0.461723
N	-1.578068	-4.445243	-1.207942
C	-0.151575	-0.673775	0.256881
C	-2.456852	-0.473700	0.293248
C	-1.876983	-0.480838	1.700703
C	0.673968	-1.821757	-0.335293
C	0.707014	0.586406	0.352536
C	-3.362883	0.699966	-0.013327
C	-4.648410	0.642763	0.799180
C	1.045309	1.370903	-0.749190
C	1.219198	0.971262	1.587871
C	1.842651	2.499110	-0.626450
C	2.012720	2.095512	1.740621
C	-0.970608	-3.314215	-1.471694
C	2.316064	2.853929	0.624376
C	-1.052598	-4.787819	-0.014437
H	-2.993013	-1.411482	0.098887
H	-1.786587	0.534828	2.107603
H	-2.440958	-1.089445	2.405729
H	1.517526	-2.051235	0.314126
H	1.075603	-1.540434	-1.307313
H	-2.829054	1.633649	0.186565
H	-3.604852	0.695134	-1.078717
H	-5.308674	1.470040	0.538787
H	-5.196205	-0.283308	0.614383
H	-4.460648	0.706393	1.872930
H	0.994333	0.380278	2.464788
H	2.088447	3.089743	-1.498087
H	2.386647	2.367706	2.717745
H	-1.100307	-2.699974	-2.348655
H	-1.323274	-5.688755	0.514169

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	1.731905
Cl2	C20	1.727646
O3	C9	1.426216
O3	C8	1.398756
O4	C10	1.415532
O4	C8	1.392504
N5	C11	1.437684
N5	C19	1.335922
N5	N6	1.334471
N6	C21	1.307277
N7	C21	1.348307
N7	C19	1.310648
C8	C11	1.532989
C8	C12	1.527868
C9	C10	1.522245
C9	C13	1.514058
C9	H22	1.097579
C10	H23	1.097869
C10	H24	1.088821
C11	H25	1.089034
C11	H26	1.088704
C12	C15	1.394159
C12	C16	1.391582
C13	C14	1.521847
C13	H27	1.093935
C13	H28	1.092533
C14	H31	1.091899
C14	H30	1.091713
C14	H29	1.090018
C15	C17	1.386964
C16	C18	1.384539
C16	H32	1.081115
C17	C20	1.383684
C17	H33	1.081210
C18	C20	1.383191
C18	H34	1.081056
C19	H35	1.078506
C21	H36	1.079062

Solvation input


CPCM Dielectric	-0.02339290Eh
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	-1777.72778872	Eh
Nuclear Repulsion	2019.73337327	Eh
Electronic Energy	-3797.46116198	Eh
One Electron Energy	-6452.84636484	Eh
Two Electron Energy	2655.38520286	Eh
Potential Energy	-3550.53520608	Eh
Kinetic Energy	1772.80741737	Eh
Virial Ratio	2.00277547
Dispersion correction	-0.020051449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.70261	26.41533	-0.28728
y	-10.75881	12.13908	1.38026
z	9.23165	-8.56300	0.66865
μ [Debye]			3.96614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72778872	Eh
Final Single Point Energy	-1777.74784016
CPCM Dielectric	-0.0233929	Eh
Nuclear Repulsion	2019.73337327	Eh
Dispersion correction	-0.020051449	Eh

Report data

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