etaconazole_RR_CONF78_water

Title:	etaconazole_RR_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209507
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_CONF78_water
Cl	0.117344	0.426783	-1.874559
Cl	3.698358	2.737229	1.294796
O	-2.114637	-0.411035	-0.197766
O	-1.937778	-0.673548	2.002483
N	0.012004	-2.525682	-0.463641
N	-0.510308	-2.840138	-1.651300
N	1.728817	-2.749000	-1.776723
C	-1.215726	-0.765505	0.805486
C	-3.075318	0.497451	0.350446
C	-2.784582	0.453165	1.854292
C	-0.807656	-2.238258	0.682197
C	0.012035	0.150444	0.856251
C	-2.966092	1.888969	-0.240531
C	-3.334697	1.955847	-1.712907
C	0.649803	0.703139	-0.253889
C	0.579287	0.408792	2.103418
C	1.779615	1.500635	-0.123613
C	1.705560	1.195805	2.261162
C	1.342199	-2.467488	-0.558128
C	2.295047	1.743061	1.135360
C	0.553715	-2.961112	-2.399384
H	-4.065773	0.085909	0.133678
H	-2.285689	1.367411	2.196253
H	-3.677476	0.301439	2.458259
H	-1.701570	-2.858442	0.630214
H	-0.252883	-2.524437	1.575376
H	-3.636331	2.537033	0.332090
H	-1.955683	2.275626	-0.078586
H	-4.363625	1.631126	-1.877419
H	-3.248686	2.975466	-2.088611
H	-2.685168	1.327079	-2.320640
H	0.127572	-0.014064	2.989715
H	2.249175	1.921376	-1.001585
H	2.109453	1.376526	3.247118
H	1.981860	-2.244199	0.281483
H	0.481671	-3.224961	-3.442647

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	1.728137
Cl2	C20	1.727157
O3	C9	1.431360
O3	C8	1.392912
O4	C10	1.417223
O4	C8	1.400934
N5	C11	1.437846
N5	N6	1.335000
N5	C19	1.334816
N6	C21	1.306296
N7	C21	1.346686
N7	C19	1.309082
C8	C11	1.533207
C8	C12	1.532624
C9	C10	1.532332
C9	C13	1.515753
C9	H22	1.094238
C10	H23	1.096210
C10	H24	1.088603
C11	H26	1.089697
C11	H25	1.089226
C12	C15	1.394500
C12	C16	1.394254
C13	C14	1.519287
C13	H27	1.094122
C13	H28	1.093918
C14	H29	1.091421
C14	H30	1.090034
C14	H31	1.089301
C15	C17	1.389045
C16	C18	1.383027
C16	H32	1.080914
C17	C20	1.381830
C17	H33	1.080900
C18	C20	1.383624
C18	H34	1.080694
C19	H35	1.078875
C21	H36	1.078520

Solvation input


CPCM Dielectric	-0.03166821Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71576840	Eh
Nuclear Repulsion	2097.84665171	Eh
Electronic Energy	-3875.56242011	Eh
One Electron Energy	-6609.74332359	Eh
Two Electron Energy	2734.18090349	Eh
Potential Energy	-3550.54462676	Eh
Kinetic Energy	1772.82885836	Eh
Virial Ratio	2.00275656
Dispersion correction	-0.022377668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.92021	23.72328	-1.19693
y	-0.06042	1.00739	0.94697
z	3.14129	-0.74884	2.39244
μ [Debye]			7.21315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7157684	Eh
Final Single Point Energy	-1777.73814607
CPCM Dielectric	-0.03166821	Eh
Nuclear Repulsion	2097.84665171	Eh
Dispersion correction	-0.022377668	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License