etaconazole_RS_CONF141_octanol

Title:	etaconazole_RS_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209426
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_CONF141_octanol
Cl	1.457627	-0.760115	2.392433
Cl	4.141182	-3.373768	-1.394463
O	-1.313024	0.411550	-0.973946
O	-1.139657	-0.139927	1.189366
N	-0.864114	2.700634	0.550712
N	-1.486896	2.837501	1.722153
N	-2.355739	4.235532	0.203417
C	-0.414711	0.321812	0.083884
C	-2.328906	-0.562449	-0.743305
C	-2.442234	-0.512371	0.771426
C	0.163027	1.719277	0.339306
C	0.732612	-0.634876	-0.244918
C	-3.572809	-0.245173	-1.547625
C	-4.237276	1.091912	-1.256462
C	1.601912	-1.154290	0.712908
C	0.970674	-0.978622	-1.572562
C	2.648069	-1.998137	0.368391
C	2.006200	-1.818435	-1.944411
C	-1.395377	3.534109	-0.346851
C	2.837770	-2.325739	-0.962108
C	-2.370736	3.767655	1.467569
H	-1.961309	-1.551504	-1.048937
H	-3.168909	0.228645	1.117441
H	-2.704819	-1.480968	1.199230
H	0.754195	2.027545	-0.522841
H	0.824960	1.707929	1.203030
H	-4.281990	-1.058556	-1.372735
H	-3.312902	-0.304210	-2.607833
H	-4.635849	1.147366	-0.242939
H	-3.553248	1.929448	-1.389358
H	-5.075892	1.246289	-1.936212
H	0.329365	-0.580665	-2.346693
H	3.305494	-2.389172	1.132404
H	2.158093	-2.066373	-2.985689
H	-1.048012	3.598054	-1.366142
H	-3.049685	4.129753	2.224114

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	1.731184
Cl2	C20	1.727477
O3	C9	1.426144
O3	C8	1.390692
O4	C10	1.417778
O4	C8	1.400300
N5	C11	1.436236
N5	C19	1.335118
N5	N6	1.333741
N6	C21	1.308118
N7	C21	1.348041
N7	C19	1.310376
C8	C11	1.533600
C8	C12	1.529612
C9	C10	1.519790
C9	C13	1.514889
C9	H22	1.098530
C10	H23	1.094024
C10	H24	1.090939
C11	H25	1.089865
C11	H26	1.088257
C12	C15	1.393881
C12	C16	1.391932
C13	C14	1.521213
C13	H27	1.093214
C13	H28	1.093196
C14	H31	1.090490
C14	H29	1.090488
C14	H30	1.089505
C15	C17	1.387521
C16	C18	1.384150
C16	H32	1.081169
C17	C20	1.383307
C17	H33	1.081125
C18	C20	1.383396
C18	H34	1.081113
C19	H35	1.078752
C21	H36	1.079095

Solvation input


CPCM Dielectric	-0.02542715Eh
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	-1777.72560295	Eh
Nuclear Repulsion	2025.97629299	Eh
Electronic Energy	-3803.70189594	Eh
One Electron Energy	-6465.66255000	Eh
Two Electron Energy	2661.96065407	Eh
Potential Energy	-3550.53330713	Eh
Kinetic Energy	1772.80770419	Eh
Virial Ratio	2.00277407
Dispersion correction	-0.020836131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.35681	31.26690	-0.08990
y	11.65118	-12.74969	-1.09851
z	-9.92013	8.34142	-1.57871
μ [Debye]			4.89395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72560295	Eh
Final Single Point Energy	-1777.74643908
CPCM Dielectric	-0.02542715	Eh
Nuclear Repulsion	2025.97629299	Eh
Dispersion correction	-0.020836131	Eh

Report data

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