etaconazole_RS_CONF35_octanol

Title:	etaconazole_RS_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209407
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_RS_CONF35_octanol
Cl	1.574743	-0.422021	2.211559
Cl	4.062750	-3.554431	-1.309986
O	-1.305941	0.382675	-1.168651
O	-1.080040	0.004385	1.034881
N	-0.774432	2.716595	0.484232
N	-1.634941	3.340361	-0.324644
N	-2.080780	3.822583	1.817406
C	-0.384003	0.368151	-0.124784
C	-2.494733	-0.287388	-0.762047
C	-2.465813	-0.075120	0.741442
C	0.205202	1.783758	-0.004448
C	0.738036	-0.631465	-0.387395
C	-3.685871	0.311163	-1.477946
C	-4.995932	-0.327384	-1.038128
C	1.646836	-1.033463	0.590785
C	0.907121	-1.154226	-1.665323
C	2.668399	-1.930497	0.317812
C	1.918492	-2.051673	-1.966783
C	-1.058165	3.004669	1.757058
C	2.791386	-2.435443	-0.964755
C	-2.394480	3.993578	0.517346
H	-2.417579	-1.358238	-0.995025
H	-2.984277	0.845840	1.035272
H	-2.894969	-0.905229	1.302693
H	0.559789	2.119082	-0.978426
H	1.055634	1.798113	0.674757
H	-3.557440	0.176088	-2.554977
H	-3.708969	1.388953	-1.293079
H	-5.828472	0.061294	-1.624884
H	-4.981457	-1.411408	-1.170362
H	-5.219869	-0.123932	0.010876
H	0.233617	-0.858217	-2.457530
H	3.355829	-2.227182	1.098025
H	2.016650	-2.438370	-2.971549
H	-0.493526	2.611043	2.587733
H	-3.203936	4.623375	0.181657

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	1.733772
Cl2	C20	1.728492
O3	C9	1.423916
O3	C8	1.392781
O4	C10	1.418730
O4	C8	1.400577
N5	C11	1.438289
N5	N6	1.335605
N5	C19	1.335506
N6	C21	1.308640
N7	C21	1.348259
N7	C19	1.310865
C8	C11	1.538046
C8	C12	1.525506
C9	C10	1.518675
C9	C13	1.513137
C9	H22	1.098613
C10	H23	1.096954
C10	H24	1.090073
C11	H25	1.089407
C11	H26	1.088467
C12	C15	1.394402
C12	C16	1.391032
C13	C14	1.522315
C13	H28	1.093774
C13	H27	1.093040
C14	H30	1.092155
C14	H31	1.091765
C14	H29	1.090172
C15	C17	1.386642
C16	C18	1.385338
C16	H32	1.081120
C17	C20	1.383862
C17	H33	1.081348
C18	C20	1.383215
C18	H34	1.081076
C19	H35	1.078786
C21	H36	1.079143

Solvation input


CPCM Dielectric	-0.02264438Eh
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	-1777.72718132	Eh
Nuclear Repulsion	2018.33553491	Eh
Electronic Energy	-3796.06271623	Eh
One Electron Energy	-6450.20341747	Eh
Two Electron Energy	2654.14070124	Eh
Potential Energy	-3550.51356263	Eh
Kinetic Energy	1772.78638131	Eh
Virial Ratio	2.00278703
Dispersion correction	-0.020422722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.65343	33.50137	-0.15206
y	9.35097	-10.43409	-1.08312
z	-7.79688	7.07646	-0.72042
μ [Debye]			3.32897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72718132	Eh
Final Single Point Energy	-1777.74760404
CPCM Dielectric	-0.02264438	Eh
Nuclear Repulsion	2018.33553491	Eh
Dispersion correction	-0.020422722	Eh

Report data

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