etaconazole_RS_CONF17_water

Title:	etaconazole_RS_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209333
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_CONF17_water
Cl	0.274441	-0.618349	-2.630113
Cl	4.562573	-1.683820	0.344506
O	-2.020778	-0.702367	-0.771346
O	-1.736535	0.038536	1.337227
N	-0.317921	2.379289	0.208614
N	0.898805	2.618501	-0.290357
N	0.741261	3.408562	1.803738
C	-1.201550	0.091098	0.043178
C	-3.068664	-1.271316	0.014107
C	-3.094071	-0.351864	1.220699
C	-1.260590	1.538530	-0.484225
C	0.232463	-0.411606	0.096285
C	-4.356339	-1.316855	-0.778559
C	-5.490544	-1.922695	0.035751
C	0.963761	-0.728024	-1.046003
C	0.894595	-0.491406	1.317950
C	2.289362	-1.128715	-0.979664
C	2.220857	-0.876254	1.412945
C	-0.389277	2.842410	1.457897
C	2.907027	-1.196439	0.256020
C	1.488846	3.237711	0.696974
H	-2.785035	-2.286621	0.319435
H	-3.746117	0.515674	1.056752
H	-3.393481	-0.843153	2.144753
H	-2.267190	1.936871	-0.348853
H	-1.030290	1.582069	-1.545623
H	-4.201053	-1.908009	-1.683531
H	-4.621552	-0.305348	-1.097775
H	-6.399112	-1.992801	-0.561332
H	-5.243504	-2.928940	0.377605
H	-5.728005	-1.322898	0.915998
H	0.372639	-0.244275	2.230483
H	2.829708	-1.377138	-1.882186
H	2.703397	-0.923898	2.378757
H	-1.276977	2.767835	2.064679
H	2.504800	3.589907	0.613110

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	1.731068
Cl2	C20	1.728063
O3	C9	1.427832
O3	C8	1.401489
O4	C10	1.417355
O4	C8	1.401262
N5	C11	1.440669
N5	N6	1.336644
N5	C19	1.334272
N6	C21	1.306289
N7	C21	1.346477
N7	C19	1.310820
C8	C11	1.541655
C8	C12	1.520502
C9	C10	1.517202
C9	C13	1.512779
C9	H22	1.097504
C10	H23	1.097572
C10	H24	1.088525
C11	H25	1.090983
C11	H26	1.086968
C12	C15	1.392745
C12	C16	1.391852
C13	C14	1.522026
C13	H28	1.093336
C13	H27	1.092040
C14	H31	1.091320
C14	H30	1.091065
C14	H29	1.089458
C15	C17	1.386424
C16	C18	1.384234
C16	H32	1.079920
C17	C20	1.383117
C17	H33	1.080849
C18	C20	1.382687
C18	H34	1.080698
C19	H35	1.077848
C21	H36	1.078535

Solvation input


CPCM Dielectric	-0.02809470Eh
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	-1777.71736902	Eh
Nuclear Repulsion	2045.01420336	Eh
Electronic Energy	-3822.73157238	Eh
One Electron Energy	-6504.13921997	Eh
Two Electron Energy	2681.40764759	Eh
Potential Energy	-3550.54256618	Eh
Kinetic Energy	1772.82519716	Eh
Virial Ratio	2.00275953
Dispersion correction	-0.020716151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.92748	34.13662	-2.79087
y	-0.30951	-0.50526	-0.81477
z	7.88667	-7.36092	0.52574
μ [Debye]			7.50979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71736902	Eh
Final Single Point Energy	-1777.73808517
CPCM Dielectric	-0.0280947	Eh
Nuclear Repulsion	2045.01420336	Eh
Dispersion correction	-0.020716151	Eh

Report data

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