etaconazole_RS_CONF9_gas

Title:	etaconazole_RS_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209448
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_CONF9_gas
Cl	0.501318	-1.333247	2.604769
Cl	4.058842	-1.907847	-1.316638
O	-2.087629	0.498706	-0.594993
O	-2.057207	-0.719050	1.255758
N	-0.331027	2.434898	0.670687
N	0.973451	2.564193	0.931548
N	0.374903	3.915572	-0.754148
C	-1.304006	0.189205	0.521555
C	-2.858099	-0.648488	-0.927871
C	-2.695061	-1.549637	0.312854
C	-1.130293	1.458767	1.358282
C	0.042952	-0.381823	0.083343
C	-4.286860	-0.230938	-1.223820
C	-5.121007	-1.381352	-1.769095
C	0.901372	-1.060791	0.945394
C	0.483795	-0.171953	-1.219209
C	2.132487	-1.535707	0.520283
C	1.710265	-0.630110	-1.666138
C	-0.669784	3.243730	-0.345253
C	2.527362	-1.318246	-0.787416
C	1.354165	3.461891	0.057488
H	-2.430121	-1.137386	-1.812584
H	-3.647336	-1.877194	0.733638
H	-2.092253	-2.436644	0.091765
H	-0.635371	1.228101	2.298918
H	-2.115284	1.873188	1.578578
H	-4.271529	0.584043	-1.951321
H	-4.740012	0.170395	-0.312713
H	-5.188969	-2.212622	-1.064782
H	-6.139132	-1.057957	-1.981386
H	-4.702214	-1.772259	-2.697847
H	-0.145085	0.377261	-1.905551
H	2.777507	-2.062150	1.208985
H	2.026078	-0.447589	-2.683323
H	-1.671244	3.307339	-0.740574
H	2.374742	3.806683	0.005055

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	1.728526
Cl2	C20	1.724278
O3	C9	1.421438
O3	C8	1.398762
O4	C10	1.409184
O4	C8	1.389710
N5	C11	1.436818
N5	C19	1.342051
N5	N6	1.336573
N6	C21	1.309498
N7	C21	1.350383
N7	C19	1.307646
C8	C11	1.530384
C8	C12	1.527219
C9	C10	1.542093
C9	C13	1.517660
C9	H22	1.097681
C10	H24	1.095007
C10	H23	1.091412
C11	H26	1.091092
C11	H25	1.087635
C12	C15	1.393203
C12	C16	1.391053
C13	C14	1.522031
C13	H28	1.093861
C13	H27	1.092560
C14	H29	1.091643
C14	H31	1.091227
C14	H30	1.089142
C15	C17	1.386329
C16	C18	1.383431
C16	H32	1.080829
C17	C20	1.383218
C17	H33	1.080511
C18	C20	1.383232
C18	H34	1.080610
C19	H35	1.078539
C21	H36	1.078521

Total SCF energy

	Value	Units
Total Energy	-1777.70118020	Eh
Nuclear Repulsion	2048.14168097	Eh
Electronic Energy	-3825.84286117	Eh
One Electron Energy	-6509.74875561	Eh
Two Electron Energy	2683.90589444	Eh
Potential Energy	-3550.51432534	Eh
Kinetic Energy	1772.81314514	Eh
Virial Ratio	2.00275722
Dispersion correction	-0.020821033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.89925	32.30377	-1.59548
y	2.90808	-3.81319	-0.90511
z	-10.69354	10.30100	-0.39254
μ [Debye]			4.76807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7011802	Eh
Final Single Point Energy	-1777.72200123
Nuclear Repulsion	2048.14168097	Eh
Dispersion correction	-0.020821033	Eh

Report data

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