etaconazole_RS_CONF97_octanol

Title:	etaconazole_RS_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437770
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_RS_CONF97_octanol
Cl	0.954960	-1.388446	2.557046
Cl	4.155904	-1.603673	-1.696572
O	-2.106359	0.193795	-0.358187
O	-1.759592	-1.072567	1.463370
N	-0.416896	2.274047	0.757872
N	-1.111823	3.036222	-0.088829
N	1.058328	3.587863	-0.138545
C	-1.198807	-0.067463	0.659361
C	-2.895135	-0.976933	-0.547490
C	-2.972914	-1.512042	0.871256
C	-1.035718	1.207948	1.501414
C	0.146315	-0.516985	0.090391
C	-4.220612	-0.609669	-1.173042
C	-4.085950	-0.037195	-2.575570
C	1.155763	-1.091152	0.861384
C	0.430130	-0.280195	-1.251357
C	2.386794	-1.432204	0.320794
C	1.649213	-0.611004	-1.818255
C	0.875510	2.611227	0.714946
C	2.620898	-1.188004	-1.020795
C	-0.188845	3.808412	-0.600197
H	-2.361904	-1.688330	-1.194024
H	-3.831914	-1.098899	1.412096
H	-3.026243	-2.600524	0.912298
H	-0.423583	1.003912	2.377842
H	-2.013363	1.541731	1.848250
H	-4.741848	0.098121	-0.522025
H	-4.833777	-1.514585	-1.202174
H	-3.586393	-0.739194	-3.246183
H	-5.066610	0.179225	-3.000482
H	-3.515068	0.892138	-2.580104
H	-0.319278	0.181415	-1.879023
H	3.150860	-1.877583	0.942872
H	1.832117	-0.412787	-2.865131
H	1.630159	2.130909	1.318969
H	-0.423859	4.567475	-1.330427

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	1.733198
Cl2	C20	1.727917
O3	C8	1.388276
O3	C9	1.424292
O4	C8	1.403974
O4	C10	1.419820
N5	C19	1.336356
N5	N6	1.334443
N5	C11	1.439570
N6	C21	1.307541
N7	C19	1.309842
N7	C21	1.348037
C8	C11	1.536986
C8	C12	1.528120
C9	C10	1.518299
C9	H22	1.099285
C9	C13	1.510989
C10	H23	1.095936
C10	H24	1.090560
C11	H26	1.089723
C11	H25	1.088332
C12	C15	1.393945
C12	C16	1.391728
C13	H28	1.093477
C13	C14	1.520837
C13	H27	1.093836
C14	H31	1.090682
C14	H30	1.090450
C14	H29	1.091825
C15	C17	1.387080
C16	H32	1.081046
C16	C18	1.384547
C17	H33	1.081268
C17	C20	1.383582
C18	H34	1.081061
C18	C20	1.383128
C19	H35	1.079372
C21	H36	1.079187

Solvation input


CPCM Dielectric	-0.02345182Eh
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	-1777.72557319	Eh
Nuclear Repulsion	2048.36268327	Eh
Electronic Energy	-3826.08825645	Eh
One Electron Energy	-6510.47194734	Eh
Two Electron Energy	2684.38369088	Eh
Potential Energy	-3550.53073985	Eh
Kinetic Energy	1772.80516667	Eh
Virial Ratio	2.00277549
Dispersion correction	-0.020722691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.64108	31.20152	-1.43956
y	4.78506	-6.16703	-1.38197
z	-9.54738	9.63871	0.09133
μ [Debye]			5.07756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72557319	Eh
Final Single Point Energy	-1777.74629588
CPCM Dielectric	-0.02345182	Eh
Nuclear Repulsion	2048.36268327	Eh
Dispersion correction	-0.020722691	Eh

Report data

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