etaconazole_RS_CONF26_water

Title:	etaconazole_RS_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209326
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_CONF26_water
Cl	0.693571	-0.093721	2.137948
Cl	4.168048	-2.255427	-1.249648
O	-2.101812	-0.132390	-1.395068
O	-1.859221	0.068885	0.800998
N	-0.289024	2.511575	0.354653
N	1.024747	2.655698	0.159292
N	0.438503	3.440585	2.178740
C	-1.231354	0.347386	-0.407427
C	-2.842039	-1.229995	-0.851520
C	-2.450300	-1.208389	0.633630
C	-1.140605	1.862139	-0.605282
C	0.134248	-0.333354	-0.540861
C	-4.321162	-1.019090	-1.114911
C	-5.145519	-2.240859	-0.739984
C	1.029031	-0.552228	0.504717
C	0.544479	-0.720275	-1.815370
C	2.265846	-1.147497	0.293253
C	1.774175	-1.305743	-2.056300
C	-0.617398	2.970864	1.562955
C	2.627013	-1.519048	-0.987859
C	1.411536	3.211013	1.277318
H	-2.509080	-2.159671	-1.324422
H	-3.301170	-1.284832	1.310418
H	-1.743416	-2.007082	0.878957
H	-2.140336	2.288783	-0.522987
H	-0.763334	2.081110	-1.602643
H	-4.463386	-0.799343	-2.175766
H	-4.667828	-0.143212	-0.558720
H	-4.831643	-3.120177	-1.304725
H	-5.061778	-2.483253	0.320901
H	-6.201471	-2.074361	-0.950767
H	-0.114968	-0.559954	-2.656587
H	2.937245	-1.311703	1.124312
H	2.053981	-1.590531	-3.060594
H	-1.627850	2.962241	1.939046
H	2.443881	3.474524	1.445663

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	1.729221
Cl2	C20	1.727882
O3	C9	1.431124
O3	C8	1.401184
O4	C10	1.417327
O4	C8	1.389989
N5	C11	1.438205
N5	N6	1.336013
N5	C19	1.333705
N6	C21	1.306890
N7	C21	1.346127
N7	C19	1.309487
C8	C12	1.531692
C8	C11	1.530313
C9	C10	1.536098
C9	C13	1.517122
C9	H22	1.094895
C10	H24	1.094432
C10	H23	1.089892
C11	H25	1.090073
C11	H26	1.088582
C12	C16	1.393690
C12	C15	1.393476
C13	C14	1.520807
C13	H28	1.093932
C13	H27	1.092671
C14	H30	1.091441
C14	H29	1.091169
C14	H31	1.089581
C15	C17	1.388803
C16	C18	1.383102
C16	H32	1.080842
C17	C20	1.381933
C17	H33	1.080925
C18	C20	1.383618
C18	H34	1.080741
C19	H35	1.078208
C21	H36	1.078663

Solvation input


CPCM Dielectric	-0.02866929Eh
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	-1777.71673505	Eh
Nuclear Repulsion	2059.81437215	Eh
Electronic Energy	-3837.53110721	Eh
One Electron Energy	-6533.79730282	Eh
Two Electron Energy	2696.26619561	Eh
Potential Energy	-3550.54326726	Eh
Kinetic Energy	1772.82653221	Eh
Virial Ratio	2.00275842
Dispersion correction	-0.020879368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.69945	32.45913	-2.24031
y	-2.93213	1.61256	-1.31957
z	-7.68375	6.44558	-1.23817
μ [Debye]			7.31990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71673505	Eh
Final Single Point Energy	-1777.73761442
CPCM Dielectric	-0.02866929	Eh
Nuclear Repulsion	2059.81437215	Eh
Dispersion correction	-0.020879368	Eh

Report data

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