etaconazole_RR_CONF87_octanol

Title:	etaconazole_RR_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209569
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_CONF87_octanol
Cl	0.199941	0.957371	-2.336701
Cl	2.844154	4.453935	0.689970
O	-1.372739	-0.624075	-0.407063
O	-0.479832	-1.244136	1.547136
N	0.012430	-3.098318	-0.511824
N	0.171172	-4.058305	0.401331
N	-1.354649	-4.668444	-1.118579
C	-0.161194	-0.779546	0.274123
C	-2.460385	-0.683344	0.514412
C	-1.760663	-0.733407	1.867271
C	0.703594	-1.841371	-0.413849
C	0.597775	0.545602	0.340435
C	-3.422427	0.476120	0.321652
C	-2.793159	1.861074	0.336340
C	0.794544	1.373384	-0.763509
C	1.146614	0.960344	1.549996
C	1.482992	2.573166	-0.666267
C	1.835554	2.154537	1.677781
C	-0.905645	-3.471551	-1.407531
C	1.993551	2.955789	0.561510
C	-0.662524	-4.979795	-0.004439
H	-3.002223	-1.620515	0.344271
H	-1.688492	0.251838	2.341645
H	-2.243315	-1.414162	2.567227
H	1.620376	-1.999257	0.151915
H	0.986214	-1.513846	-1.412650
H	-3.958250	0.333361	-0.619906
H	-4.179389	0.397322	1.107903
H	-3.567934	2.624248	0.254296
H	-2.241362	2.065899	1.254811
H	-2.110531	2.001379	-0.501174
H	1.032976	0.338123	2.426760
H	1.617167	3.196740	-1.539280
H	2.240376	2.448428	2.636187
H	-1.201493	-2.855741	-2.241856
H	-0.773649	-5.916992	0.518753

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	1.732499
Cl2	C20	1.727562
O3	C9	1.426746
O3	C8	1.398580
O4	C10	1.415577
O4	C8	1.392098
N5	C11	1.437784
N5	C19	1.335835
N5	N6	1.334401
N6	C21	1.307227
N7	C21	1.348067
N7	C19	1.310592
C8	C11	1.532526
C8	C12	1.528545
C9	C10	1.523924
C9	C13	1.518894
C9	H22	1.095822
C10	H23	1.095877
C10	H24	1.089183
C11	H25	1.088810
C11	H26	1.088462
C12	C15	1.393784
C12	C16	1.391500
C13	C14	1.521280
C13	H28	1.094254
C13	H27	1.092711
C14	H30	1.090881
C14	H29	1.090615
C14	H31	1.089539
C15	C17	1.386684
C16	C18	1.384581
C16	H32	1.081105
C17	C20	1.383657
C17	H33	1.081203
C18	C20	1.383123
C18	H34	1.081108
C19	H35	1.078353
C21	H36	1.079081

Solvation input


CPCM Dielectric	-0.02355938Eh
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	-1777.72626088	Eh
Nuclear Repulsion	2046.08056215	Eh
Electronic Energy	-3823.80682304	Eh
One Electron Energy	-6505.54849963	Eh
Two Electron Energy	2681.74167659	Eh
Potential Energy	-3550.53534308	Eh
Kinetic Energy	1772.80908220	Eh
Virial Ratio	2.00277367
Dispersion correction	-0.021585237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.54032	20.16190	-0.37843
y	-8.90170	10.32343	1.42174
z	9.04848	-8.32004	0.72843
μ [Debye]			4.17285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72626088	Eh
Final Single Point Energy	-1777.74784612
CPCM Dielectric	-0.02355938	Eh
Nuclear Repulsion	2046.08056215	Eh
Dispersion correction	-0.021585237	Eh

Report data

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