etaconazole_RR_CONF6_water

Title:	etaconazole_RR_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437866
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_RR_CONF6_water
Cl	0.672786	-0.183250	2.933859
Cl	3.620117	2.695742	-0.440454
O	-2.217768	-0.474070	-0.515068
O	-2.002514	-0.400354	1.701022
N	-0.026204	-2.473727	-0.550896
N	1.302581	-2.471101	-0.407672
N	0.746671	-2.699791	-2.569449
C	-1.304574	-0.678058	0.526308
C	-3.217079	0.455178	-0.079725
C	-2.858227	0.683807	1.390420
C	-0.900913	-2.157155	0.548642
C	-0.080449	0.217895	0.334938
C	-3.228988	1.727896	-0.901882
C	-3.531721	1.502297	-2.373747
C	0.848573	0.471392	1.340797
C	0.190547	0.742536	-0.925442
C	1.981525	1.238794	1.115334
C	1.319176	1.500042	-1.184354
C	-0.338614	-2.594578	-1.842784
C	2.205342	1.746459	-0.151685
C	1.716249	-2.613220	-1.638492
H	-4.185833	-0.046145	-0.170722
H	-2.346077	1.642357	1.535331
H	-3.721743	0.650949	2.052363
H	-1.794998	-2.777572	0.492262
H	-0.378707	-2.400700	1.470723
H	-3.990142	2.382084	-0.466776
H	-2.275443	2.250607	-0.785788
H	-3.556930	2.449559	-2.912272
H	-2.778088	0.875491	-2.851563
H	-4.500740	1.019920	-2.512176
H	-0.495342	0.553074	-1.738861
H	2.680461	1.427925	1.917935
H	1.497082	1.888432	-2.177119
H	-1.354441	-2.621359	-2.202570
H	2.766979	-2.664285	-1.876533

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	1.731272
Cl2	C20	1.728038
O3	C9	1.432357
O3	C8	1.399999
O4	C10	1.415671
O4	C8	1.394343
N5	N6	1.336484
N5	C19	1.334608
N5	C11	1.440249
N6	C21	1.306230
N7	C21	1.346944
N7	C19	1.310326
C8	C11	1.533352
C8	C12	1.528998
C9	C10	1.530481
C9	H22	1.094573
C9	C13	1.515221
C10	H23	1.096410
C10	H24	1.088535
C11	H25	1.089717
C11	H26	1.087312
C12	C15	1.392514
C12	C16	1.391849
C13	H27	1.093908
C13	H28	1.093596
C13	C14	1.519516
C14	H30	1.090485
C14	H29	1.089931
C14	H31	1.091260
C15	C17	1.386838
C16	H32	1.080736
C16	C18	1.383710
C17	C20	1.383168
C17	H33	1.080949
C18	C20	1.382902
C18	H34	1.080777
C19	H35	1.077992
C21	H36	1.078566

Solvation input


CPCM Dielectric	-0.02607304Eh
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	-1777.71655681	Eh
Nuclear Repulsion	2081.53543134	Eh
Electronic Energy	-3859.25198814	Eh
One Electron Energy	-6576.94685824	Eh
Two Electron Energy	2717.69487010	Eh
Potential Energy	-3550.54855306	Eh
Kinetic Energy	1772.83199626	Eh
Virial Ratio	2.00275523
Dispersion correction	-0.022236963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.80331	26.39346	-2.40985
y	0.93004	0.00950	0.93955
z	-12.99459	13.17717	0.18258
μ [Debye]			6.59079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71655681	Eh
Final Single Point Energy	-1777.73879377
CPCM Dielectric	-0.02607304	Eh
Nuclear Repulsion	2081.53543134	Eh
Dispersion correction	-0.022236963	Eh

Report data

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