etaconazole_RR_CONF26_octanol

Title:	etaconazole_RR_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209614
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_CONF26_octanol
Cl	-0.433579	0.871465	-2.422524
Cl	3.711745	2.566425	0.462918
O	-2.471464	0.008402	-0.392800
O	-1.741654	-1.049184	1.449788
N	0.112239	-2.542592	-0.485381
N	0.418252	-3.125833	0.674170
N	2.209817	-3.063721	-0.668096
C	-1.384809	-0.680094	0.147664
C	-3.305820	0.457750	0.670070
C	-3.066931	-0.619852	1.716300
C	-1.171348	-1.938150	-0.718372
C	-0.116090	0.171072	0.205477
C	-2.963607	1.864000	1.137163
C	-3.007196	2.893544	0.019821
C	0.373776	0.881935	-0.887896
C	0.634396	0.216252	1.377163
C	1.543637	1.623647	-0.818596
C	1.806747	0.945289	1.474966
C	1.191725	-2.502140	-1.271491
C	2.250976	1.648270	0.369881
C	1.682850	-3.424747	0.518198
H	-4.332754	0.435387	0.297479
H	-3.121369	-0.247502	2.740464
H	-3.770713	-1.451475	1.612572
H	-1.227435	-1.684615	-1.774685
H	-1.961462	-2.659659	-0.508540
H	-3.689901	2.130113	1.910413
H	-1.983613	1.877772	1.623757
H	-2.267631	2.684207	-0.753027
H	-3.987962	2.921111	-0.459726
H	-2.803739	3.893094	0.405112
H	0.297530	-0.332407	2.244074
H	1.896642	2.168164	-1.683345
H	2.361881	0.957415	2.402608
H	1.182722	-2.072452	-2.261490
H	2.248293	-3.925113	1.289035

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	1.734075
Cl2	C20	1.727863
O3	C9	1.423993
O3	C8	1.395330
O4	C10	1.418349
O4	C8	1.399676
N5	C11	1.437787
N5	C19	1.336000
N5	N6	1.333556
N6	C21	1.308772
N7	C21	1.347341
N7	C19	1.309950
C8	C11	1.542170
C8	C12	1.528880
C9	C10	1.520819
C9	C13	1.520797
C9	H22	1.092665
C10	H24	1.094379
C10	H23	1.091109
C11	H26	1.090360
C11	H25	1.087760
C12	C15	1.393111
C12	C16	1.392163
C13	C14	1.519972
C13	H28	1.094236
C13	H27	1.093725
C14	H30	1.092075
C14	H31	1.090387
C14	H29	1.089987
C15	C17	1.386908
C16	C18	1.384004
C16	H32	1.079833
C17	C20	1.383261
C17	H33	1.081158
C18	C20	1.383016
C18	H34	1.081129
C19	H35	1.079264
C21	H36	1.079019

Solvation input


CPCM Dielectric	-0.02451167Eh
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	-1777.72381107	Eh
Nuclear Repulsion	2088.98259877	Eh
Electronic Energy	-3866.70640984	Eh
One Electron Energy	-6591.98708738	Eh
Two Electron Energy	2725.28067754	Eh
Potential Energy	-3550.53220170	Eh
Kinetic Energy	1772.80839063	Eh
Virial Ratio	2.00277267
Dispersion correction	-0.022537558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.27865	22.15086	-2.12779
y	-0.48689	1.22501	0.73812
z	9.45739	-9.07983	0.37757
μ [Debye]			5.80446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72381107	Eh
Final Single Point Energy	-1777.74634863
CPCM Dielectric	-0.02451167	Eh
Nuclear Repulsion	2088.98259877	Eh
Dispersion correction	-0.022537558	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License