etaconazole_RR_CONF18_gas

Title:	etaconazole_RR_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209682
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_CONF18_gas
Cl	-0.399750	0.861037	-2.519085
Cl	3.696601	2.580440	0.418497
O	-2.418643	-0.056721	-0.581272
O	-1.815124	-0.999832	1.333727
N	0.151442	-2.621903	-0.386345
N	0.356583	-3.244377	0.776971
N	2.262321	-3.138218	-0.402671
C	-1.362121	-0.713391	0.048239
C	-3.157825	0.654613	0.398320
C	-2.610274	0.097115	1.725510
C	-1.111390	-2.023361	-0.711450
C	-0.095615	0.143035	0.103543
C	-3.000539	2.158352	0.252249
C	-3.902553	2.917527	1.216001
C	0.387583	0.876750	-0.976977
C	0.664512	0.153411	1.269810
C	1.548024	1.630739	-0.886053
C	1.828092	0.892408	1.384314
C	1.302522	-2.557541	-1.073068
C	2.257459	1.639371	0.301509
C	1.632554	-3.539380	0.721757
H	-4.212539	0.388386	0.266243
H	-2.015019	0.851402	2.256898
H	-3.386221	-0.263282	2.400476
H	-1.119949	-1.815370	-1.780504
H	-1.914938	-2.725537	-0.490642
H	-1.955369	2.435377	0.417534
H	-3.237739	2.440170	-0.775659
H	-4.954126	2.675405	1.053011
H	-3.671844	2.694075	2.259345
H	-3.791961	3.993335	1.087679
H	0.339332	-0.444327	2.109802
H	1.895425	2.197592	-1.737970
H	2.396418	0.880079	2.303365
H	1.384025	-2.086670	-2.041234
H	2.127667	-4.070365	1.519564

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	1.731542
Cl2	C20	1.723493
O3	C9	1.418445
O3	C8	1.394180
O4	C10	1.410337
O4	C8	1.392745
N5	C11	1.434814
N5	C19	1.341908
N5	N6	1.335238
N6	C21	1.310793
N7	C21	1.349769
N7	C19	1.306840
C8	C11	1.534932
C8	C12	1.529889
C9	C10	1.540146
C9	C13	1.518982
C9	H22	1.095784
C10	H23	1.098021
C10	H24	1.089752
C11	H26	1.089723
C11	H25	1.089133
C12	C15	1.392602
C12	C16	1.392149
C13	C14	1.522759
C13	H27	1.093820
C13	H28	1.091916
C14	H30	1.091661
C14	H29	1.091327
C14	H31	1.089064
C15	C17	1.386863
C16	C18	1.383165
C16	H32	1.081027
C17	C20	1.383357
C17	H33	1.080635
C18	C20	1.383754
C18	H34	1.080649
C19	H35	1.079679
C21	H36	1.078693

Total SCF energy

	Value	Units
Total Energy	-1777.69874998	Eh
Nuclear Repulsion	2075.63606229	Eh
Electronic Energy	-3853.33481227	Eh
One Electron Energy	-6564.64634968	Eh
Two Electron Energy	2711.31153741	Eh
Potential Energy	-3550.51567478	Eh
Kinetic Energy	1772.81692480	Eh
Virial Ratio	2.00275371
Dispersion correction	-0.022048269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.15784	23.84392	-1.31392
y	1.53016	-0.60273	0.92743
z	11.42256	-11.17456	0.24800
μ [Debye]			4.13620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69874998	Eh
Final Single Point Energy	-1777.72079825
Nuclear Repulsion	2075.63606229	Eh
Dispersion correction	-0.022048269	Eh

Report data

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