etaconazole_RR_CONF36_octanol

Title:	etaconazole_RR_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209607
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_CONF36_octanol
Cl	0.238906	1.030194	-2.393035
Cl	2.941619	4.382177	0.742282
O	-1.339922	-0.632509	-0.550446
O	-0.545047	-1.230029	1.432524
N	0.047351	-3.129662	-0.513161
N	0.268654	-4.047459	0.429865
N	-1.311729	-4.750382	-0.990267
C	-0.158805	-0.782169	0.172980
C	-2.397668	-0.322102	0.351911
C	-1.776027	-0.595215	1.730184
C	0.711078	-1.854420	-0.484544
C	0.620519	0.530962	0.272331
C	-2.894719	1.100802	0.174215
C	-4.088478	1.395320	1.070570
C	0.829384	1.389832	-0.805334
C	1.185876	0.893218	1.491807
C	1.541131	2.572988	-0.669916
C	1.899105	2.067878	1.656512
C	-0.903523	-3.557372	-1.347440
C	2.064797	2.904121	0.567046
C	-0.564024	-5.000228	0.102936
H	-3.213987	-1.021247	0.146175
H	-1.613256	0.332109	2.292286
H	-2.371733	-1.267245	2.346431
H	1.642499	-1.971063	0.066643
H	0.966122	-1.557540	-1.500787
H	-2.084124	1.803658	0.387535
H	-3.176405	1.251788	-0.870167
H	-4.439688	2.416695	0.924967
H	-4.924219	0.727440	0.854954
H	-3.846746	1.287768	2.129799
H	1.065603	0.242879	2.347299
H	1.683328	3.223422	-1.521834
H	2.315604	2.320066	2.621756
H	-1.251018	-2.984109	-2.191718
H	-0.630537	-5.916263	0.669005

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	1.731704
Cl2	C20	1.727476
O3	C9	1.424580
O3	C8	1.393119
O4	C10	1.416652
O4	C8	1.391479
N5	C11	1.437913
N5	C19	1.335335
N5	N6	1.334400
N6	C21	1.306906
N7	C21	1.347805
N7	C19	1.310526
C8	C12	1.530206
C8	C11	1.529299
C9	C10	1.536445
C9	C13	1.517660
C9	H22	1.094307
C10	H23	1.096532
C10	H24	1.089151
C11	H26	1.089006
C11	H25	1.088558
C12	C15	1.393788
C12	C16	1.392113
C13	C14	1.521596
C13	H27	1.093881
C13	H28	1.092189
C14	H31	1.091773
C14	H30	1.091337
C14	H29	1.089842
C15	C17	1.387364
C16	C18	1.384070
C16	H32	1.081329
C17	C20	1.383456
C17	H33	1.081226
C18	C20	1.383363
C18	H34	1.081095
C19	H35	1.078049
C21	H36	1.078878

Solvation input


CPCM Dielectric	-0.02389851Eh
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	-1777.72679308	Eh
Nuclear Repulsion	2028.37923491	Eh
Electronic Energy	-3806.10602799	Eh
One Electron Energy	-6470.05653684	Eh
Two Electron Energy	2663.95050885	Eh
Potential Energy	-3550.54718758	Eh
Kinetic Energy	1772.82039450	Eh
Virial Ratio	2.00276757
Dispersion correction	-0.020476836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.00056	22.66127	-0.33929
y	-8.49921	10.15750	1.65828
z	10.36033	-9.75776	0.60257
μ [Debye]			4.56684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72679308	Eh
Final Single Point Energy	-1777.74726992
CPCM Dielectric	-0.02389851	Eh
Nuclear Repulsion	2028.37923491	Eh
Dispersion correction	-0.020476836	Eh

Report data

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