etaconazole_RR_CONF44_water

Title:	etaconazole_RR_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209536
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_CONF44_water
Cl	0.454068	0.982716	-2.371877
Cl	3.190819	4.299840	0.770901
O	-1.300965	-0.506517	-0.543570
O	-0.587160	-1.128794	1.481017
N	-0.054048	-3.056617	-0.496550
N	-0.019141	-3.997640	0.450683
N	-1.510982	-4.536143	-1.137495
C	-0.149432	-0.712676	0.223726
C	-2.443157	-0.428193	0.308865
C	-1.832646	-0.492148	1.705162
C	0.695114	-1.833509	-0.386746
C	0.682315	0.565876	0.323587
C	-3.242693	0.829422	0.039598
C	-4.492597	0.890195	0.905858
C	0.989140	1.371434	-0.771772
C	1.201745	0.946802	1.557292
C	1.758633	2.518425	-0.644099
C	1.968992	2.088134	1.715449
C	-0.954187	-3.385176	-1.424066
C	2.237475	2.868873	0.605670
C	-0.900368	-4.859392	0.018017
H	-3.067273	-1.310305	0.122337
H	-1.694116	0.509031	2.132442
H	-2.408944	-1.092238	2.406787
H	1.572500	-2.020478	0.229541
H	1.046927	-1.546473	-1.376109
H	-2.613348	1.704798	0.223469
H	-3.527138	0.857281	-1.014402
H	-5.140778	0.030166	0.729843
H	-4.253157	0.911228	1.970628
H	-5.071618	1.787097	0.688075
H	1.004060	0.339870	2.429381
H	1.978679	3.125966	-1.510720
H	2.348925	2.356064	2.691089
H	-1.152559	-2.779398	-2.293202
H	-1.109856	-5.768887	0.558648

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	1.731398
Cl2	C20	1.727377
O3	C9	1.427369
O3	C8	1.399026
O4	C10	1.416614
O4	C8	1.394826
N5	C11	1.438504
N5	N6	1.335662
N5	C19	1.333599
N6	C21	1.306284
N7	C21	1.346309
N7	C19	1.310293
C8	C11	1.530425
C8	C12	1.528552
C9	C10	1.525273
C9	C13	1.514384
C9	H22	1.096556
C10	H23	1.097323
C10	H24	1.088350
C11	H26	1.088578
C11	H25	1.088381
C12	C15	1.393871
C12	C16	1.391740
C13	C14	1.521959
C13	H27	1.093694
C13	H28	1.092063
C14	H30	1.091563
C14	H29	1.091224
C14	H31	1.089554
C15	C17	1.387086
C16	C18	1.384312
C16	H32	1.080734
C17	C20	1.383483
C17	H33	1.080999
C18	C20	1.383201
C18	H34	1.080745
C19	H35	1.077829
C21	H36	1.078586

Solvation input


CPCM Dielectric	-0.02712950Eh
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	-1777.71919434	Eh
Nuclear Repulsion	2021.64052239	Eh
Electronic Energy	-3799.35971673	Eh
One Electron Energy	-6456.64032651	Eh
Two Electron Energy	2657.28060979	Eh
Potential Energy	-3550.54857779	Eh
Kinetic Energy	1772.82938345	Eh
Virial Ratio	2.00275820
Dispersion correction	-0.020089512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.67646	25.38300	-0.29346
y	-9.90505	11.45218	1.54712
z	9.65436	-8.98469	0.66966
μ [Debye]			4.34949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71919434	Eh
Final Single Point Energy	-1777.73928385
CPCM Dielectric	-0.0271295	Eh
Nuclear Repulsion	2021.64052239	Eh
Dispersion correction	-0.020089512	Eh

Report data

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