etaconazole_RR_CONF71_water

Title:	etaconazole_RR_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209512
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_CONF71_water
Cl	2.397160	-0.606145	1.353166
Cl	2.881720	4.576574	0.229669
O	-1.662902	-0.186920	-0.574670
O	-0.516590	-1.132925	1.109816
N	-0.518708	-2.693215	-1.215902
N	-1.544238	-2.819330	-2.064130
N	-1.462758	-4.572095	-0.663513
C	-0.375020	-0.505412	-0.131142
C	-2.623340	-0.544824	0.418285
C	-1.755955	-0.713318	1.651594
C	0.261107	-1.487986	-1.124691
C	0.465175	0.764463	-0.023149
C	-3.695850	0.513787	0.539441
C	-4.506191	0.703011	-0.733046
C	1.702891	0.801027	0.618522
C	0.009765	1.949964	-0.592093
C	2.450388	1.965983	0.702370
C	0.736049	3.127034	-0.526213
C	-0.495843	-3.734712	-0.382518
C	1.954916	3.122630	0.127069
C	-2.070786	-3.957243	-1.696698
H	-3.080000	-1.503178	0.138491
H	-1.648891	0.228113	2.204040
H	-2.118694	-1.479058	2.334747
H	1.273677	-1.752232	-0.826686
H	0.319025	-1.030710	-2.110441
H	-4.358435	0.212110	1.354881
H	-3.239129	1.459769	0.842802
H	-5.312681	1.418815	-0.575062
H	-3.892426	1.078878	-1.551611
H	-4.959251	-0.234521	-1.059525
H	-0.942513	1.963802	-1.101538
H	3.404197	1.966711	1.211134
H	0.349498	4.029634	-0.977877
H	0.247068	-3.854032	0.389448
H	-2.929669	-4.369247	-2.202655

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	1.732583
Cl2	C20	1.727265
O3	C9	1.427059
O3	C8	1.398855
O4	C10	1.416199
O4	C8	1.397781
N5	C11	1.438405
N5	N6	1.336827
N5	C19	1.334079
N6	C21	1.306562
N7	C21	1.347298
N7	C19	1.309616
C8	C11	1.535333
C8	C12	1.526490
C9	C10	1.517168
C9	C13	1.511825
C9	H22	1.097846
C10	H23	1.096792
C10	H24	1.088410
C11	H26	1.088191
C11	H25	1.088086
C12	C15	1.394640
C12	C16	1.391585
C13	C14	1.520421
C13	H28	1.093391
C13	H27	1.093147
C14	H31	1.091246
C14	H30	1.089969
C14	H29	1.089844
C15	C17	1.386688
C16	C18	1.384674
C16	H32	1.080074
C17	C20	1.383581
C17	H33	1.081015
C18	C20	1.382908
C18	H34	1.080791
C19	H35	1.078001
C21	H36	1.078619

Solvation input


CPCM Dielectric	-0.02611626Eh
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	-1777.71857018	Eh
Nuclear Repulsion	2025.30179079	Eh
Electronic Energy	-3803.02036097	Eh
One Electron Energy	-6464.10474899	Eh
Two Electron Energy	2661.08438802	Eh
Potential Energy	-3550.55260816	Eh
Kinetic Energy	1772.83403798	Eh
Virial Ratio	2.00275521
Dispersion correction	-0.020428055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.67986	31.39140	-0.28846
y	-7.17447	8.46369	1.28923
z	-3.72780	4.37100	0.64320
μ [Debye]			3.73482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71857018	Eh
Final Single Point Energy	-1777.73899824
CPCM Dielectric	-0.02611626	Eh
Nuclear Repulsion	2025.30179079	Eh
Dispersion correction	-0.020428055	Eh

Report data

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