etaconazole_RR_CONF26_water

Title:	etaconazole_RR_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209551
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_CONF26_water
Cl	-0.461187	0.853730	-2.423804
Cl	3.723303	2.494282	0.433831
O	-2.494836	-0.009438	-0.397037
O	-1.767614	-1.064999	1.450421
N	0.098655	-2.548004	-0.488868
N	0.415365	-3.141037	0.664749
N	2.242485	-2.888155	-0.615359
C	-1.407369	-0.699048	0.145297
C	-3.314458	0.459073	0.670754
C	-3.091197	-0.622264	1.714538
C	-1.193057	-1.958953	-0.717727
C	-0.135112	0.147202	0.200742
C	-2.940207	1.857683	1.134773
C	-2.972220	2.886865	0.016714
C	0.354685	0.855850	-0.894271
C	0.626403	0.178694	1.365816
C	1.533559	1.583471	-0.832587
C	1.808487	0.892748	1.456130
C	1.198744	-2.388806	-1.227844
C	2.251075	1.594575	0.349879
C	1.703129	-3.327585	0.537275
H	-4.343345	0.457486	0.304528
H	-3.145096	-0.251552	2.738656
H	-3.801992	-1.446123	1.604144
H	-1.256351	-1.710433	-1.774608
H	-1.975946	-2.685534	-0.502322
H	-3.655640	2.136943	1.912787
H	-1.956848	1.852697	1.614286
H	-2.236461	2.667021	-0.756779
H	-3.953373	2.924598	-0.460639
H	-2.756223	3.883779	0.400798
H	0.290945	-0.366251	2.235013
H	1.885883	2.126310	-1.698427
H	2.371129	0.895094	2.378992
H	1.187958	-1.933358	-2.206064
H	2.280827	-3.810838	1.309363

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	1.733529
Cl2	C20	1.727419
O3	C9	1.425293
O3	C8	1.397237
O4	C10	1.420438
O4	C8	1.402514
N5	C11	1.438012
N5	N6	1.335225
N5	C19	1.334775
N6	C21	1.307435
N7	C21	1.346317
N7	C19	1.309153
C8	C11	1.542109
C8	C12	1.529003
C9	C13	1.520358
C9	C10	1.519414
C9	H22	1.092123
C10	H24	1.093691
C10	H23	1.090482
C11	H26	1.089603
C11	H25	1.087550
C12	C15	1.393247
C12	C16	1.392226
C13	C14	1.519966
C13	H28	1.094053
C13	H27	1.093223
C14	H30	1.091765
C14	H31	1.089960
C14	H29	1.089938
C15	C17	1.386716
C16	C18	1.383963
C16	H32	1.079352
C17	C20	1.383177
C17	H33	1.080965
C18	C20	1.382836
C18	H34	1.080854
C19	H35	1.079103
C21	H36	1.078605

Solvation input


CPCM Dielectric	-0.02833281Eh
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	-1777.71577102	Eh
Nuclear Repulsion	2097.12301792	Eh
Electronic Energy	-3874.83878895	Eh
One Electron Energy	-6608.33611357	Eh
Two Electron Energy	2733.49732462	Eh
Potential Energy	-3550.54594765	Eh
Kinetic Energy	1772.83017663	Eh
Virial Ratio	2.00275582
Dispersion correction	-0.022889501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.11337	21.93242	-2.18095
y	-0.23805	1.00025	0.76220
z	9.54070	-9.16893	0.37178
μ [Debye]			5.94787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71577102	Eh
Final Single Point Energy	-1777.73866052
CPCM Dielectric	-0.02833281	Eh
Nuclear Repulsion	2097.12301792	Eh
Dispersion correction	-0.022889501	Eh

Report data

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