etaconazole_RS_CONF78_octanol

Title:	etaconazole_RS_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209375
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_CONF78_octanol
Cl	1.501438	-0.550499	2.331127
Cl	4.133454	-3.467155	-1.266428
O	-1.323510	0.342578	-1.073251
O	-1.135930	-0.084998	1.118539
N	-0.877470	2.670312	0.526401
N	-1.460088	3.460074	-0.378200
N	-2.350911	3.799952	1.646802
C	-0.418369	0.314205	-0.020635
C	-2.355935	-0.592844	-0.779386
C	-2.446034	-0.474646	0.733691
C	0.146942	1.727890	0.167669
C	0.728073	-0.657954	-0.294448
C	-3.612849	-0.266464	-1.561506
C	-4.111763	1.165302	-1.432754
C	1.621841	-1.084361	0.687373
C	0.936230	-1.122390	-1.589445
C	2.669434	-1.945562	0.397454
C	1.969783	-1.987862	-1.905723
C	-1.420916	2.880424	1.729198
C	2.830581	-2.393527	-0.901870
C	-2.332423	4.121525	0.337341
H	-2.025234	-1.605415	-1.047391
H	-3.171244	0.279413	1.056114
H	-2.702663	-1.423168	1.207631
H	0.615651	2.066076	-0.754800
H	0.911798	1.729928	0.941878
H	-4.384640	-0.966681	-1.230371
H	-3.435790	-0.497751	-2.614792
H	-3.393202	1.882497	-1.825440
H	-5.039356	1.286251	-1.992429
H	-4.324601	1.442327	-0.399765
H	0.273205	-0.801343	-2.380973
H	3.348595	-2.259157	1.178180
H	2.098007	-2.333844	-2.922064
H	-1.105637	2.358478	2.619049
H	-2.979381	4.866309	-0.099685

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	1.732464
Cl2	C20	1.727153
O3	C9	1.423823
O3	C8	1.388555
O4	C10	1.419967
O4	C8	1.404270
N5	C11	1.437452
N5	C19	1.336488
N5	N6	1.334717
N6	C21	1.307855
N7	C21	1.348495
N7	C19	1.310424
C8	C11	1.534125
C8	C12	1.527873
C9	C10	1.520359
C9	C13	1.515938
C9	H22	1.098403
C10	H23	1.094756
C10	H24	1.090950
C11	H25	1.088580
C11	H26	1.088305
C12	C15	1.394495
C12	C16	1.391419
C13	C14	1.521659
C13	H27	1.093442
C13	H28	1.092820
C14	H31	1.090463
C14	H30	1.090089
C14	H29	1.088532
C15	C17	1.386785
C16	C18	1.384668
C16	H32	1.081291
C17	C20	1.383793
C17	H33	1.081265
C18	C20	1.383206
C18	H34	1.081246
C19	H35	1.078732
C21	H36	1.079004

Solvation input


CPCM Dielectric	-0.02258856Eh
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	-1777.72640874	Eh
Nuclear Repulsion	2028.39033679	Eh
Electronic Energy	-3806.11674553	Eh
One Electron Energy	-6470.27273116	Eh
Two Electron Energy	2664.15598563	Eh
Potential Energy	-3550.52435284	Eh
Kinetic Energy	1772.79794410	Eh
Virial Ratio	2.00278005
Dispersion correction	-0.021090881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.36189	31.24315	-0.11874
y	10.99622	-12.45556	-1.45933
z	-9.24338	8.55713	-0.68625
μ [Debye]			4.11009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72640874	Eh
Final Single Point Energy	-1777.74749962
CPCM Dielectric	-0.02258856	Eh
Nuclear Repulsion	2028.39033679	Eh
Dispersion correction	-0.021090881	Eh

Report data

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