etaconazole_RS_CONF45_gas

Title:	etaconazole_RS_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437835
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF45_gas
Cl	1.819496	-0.260715	2.123960
Cl	3.861928	-3.650336	-1.442033
O	-1.470860	0.279333	-0.919000
O	-0.970454	0.073724	1.263147
N	-0.810119	2.733570	0.456525
N	-1.730595	3.306924	-0.325008
N	-2.049391	3.888612	1.818823
C	-0.430516	0.350995	0.001258
C	-2.576844	-0.380713	-0.325018
C	-2.372010	-0.058778	1.146917
C	0.136713	1.781239	-0.049694
C	0.665034	-0.657504	-0.324667
C	-3.866549	0.137954	-0.922330
C	-4.010368	-0.173527	-2.404808
C	1.691941	-0.986697	0.558447
C	0.676205	-1.273077	-1.571719
C	2.674841	-1.905118	0.222151
C	1.646773	-2.191976	-1.931529
C	-1.020837	3.085228	1.734334
C	2.642273	-2.506254	-1.023740
C	-2.445852	3.993930	0.531979
H	-2.496076	-1.465608	-0.491677
H	-2.882282	0.869818	1.431520
H	-2.708937	-0.857003	1.809666
H	0.382255	2.043266	-1.078058
H	1.048192	1.849285	0.543047
H	-3.921190	1.217055	-0.756782
H	-4.696684	-0.310818	-0.368247
H	-4.968272	0.180726	-2.784100
H	-3.227297	0.309281	-2.988065
H	-3.959156	-1.247132	-2.594334
H	-0.100336	-1.028656	-2.282405
H	3.455951	-2.146600	0.928782
H	1.626211	-2.656866	-2.906964
H	-0.406367	2.734819	2.549127
H	-3.282211	4.598725	0.217726

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	1.730362
Cl2	C20	1.723790
O3	C9	1.418336
O3	C8	1.390800
O4	C8	1.400277
O4	C10	1.412595
N5	C11	1.435160
N5	N6	1.336714
N5	C19	1.341962
N6	C21	1.310724
N7	C21	1.350645
N7	C19	1.307856
C8	C11	1.539462
C8	C12	1.524312
C9	H22	1.100589
C9	C10	1.520589
C9	C13	1.512989
C10	H24	1.090834
C10	H23	1.097118
C11	H25	1.089257
C11	H26	1.089388
C12	C15	1.393842
C12	C16	1.390753
C13	C14	1.521659
C13	H28	1.094316
C13	H27	1.093092
C14	H31	1.091408
C14	H29	1.089467
C14	H30	1.089262
C15	C17	1.386609
C16	H32	1.080663
C16	C18	1.384139
C17	H33	1.080636
C17	C20	1.383716
C18	H34	1.080749
C18	C20	1.383428
C19	H35	1.079003
C21	H36	1.078901

Total SCF energy

	Value	Units
Total Energy	-1777.70262580	Eh
Nuclear Repulsion	2024.80150927	Eh
Electronic Energy	-3802.50413507	Eh
One Electron Energy	-6462.89750768	Eh
Two Electron Energy	2660.39337261	Eh
Potential Energy	-3550.51057238	Eh
Kinetic Energy	1772.80794658	Eh
Virial Ratio	2.00276098
Dispersion correction	-0.020599602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.94900	31.75639	-0.19261
y	9.11994	-10.01293	-0.89299
z	-8.98203	8.51656	-0.46548
μ [Debye]			2.60606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7026258	Eh
Final Single Point Energy	-1777.7232254
Nuclear Repulsion	2024.80150927	Eh
Dispersion correction	-0.020599602	Eh

Report data

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