etaconazole_RR_CONF72_gas

Title:	etaconazole_RR_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437947
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_CONF72_gas
Cl	0.349226	1.173201	-2.189864
Cl	3.469343	4.168627	0.919606
O	-1.337806	-0.301013	-0.308991
O	-0.497215	-1.120849	1.607514
N	-0.240147	-2.924841	-0.543358
N	-0.974378	-3.115784	-1.643317
N	-1.395777	-4.719892	-0.133079
C	-0.152114	-0.634027	0.339408
C	-2.449726	-0.660057	0.494906
C	-1.825474	-0.725616	1.879450
C	0.590898	-1.764264	-0.390531
C	0.747511	0.591846	0.451767
C	-3.556710	0.360846	0.340891
C	-4.094471	0.449337	-1.079978
C	1.016471	1.442760	-0.619823
C	1.366290	0.877168	1.664460
C	1.850083	2.542538	-0.479997
C	2.202032	1.968319	1.827308
C	-0.510829	-3.888278	0.351484
C	2.435240	2.800248	0.746854
C	-1.648921	-4.200772	-1.354399
H	-2.818933	-1.650521	0.193307
H	-1.855391	0.251303	2.379700
H	-2.286078	-1.468694	2.530170
H	1.484448	-2.030017	0.177006
H	0.903130	-1.441735	-1.381313
H	-4.364315	0.084697	1.025781
H	-3.190422	1.338384	0.667326
H	-4.474856	-0.514606	-1.420724
H	-4.911850	1.167258	-1.140785
H	-3.319169	0.764682	-1.776596
H	1.186057	0.229219	2.510453
H	2.038237	3.189332	-1.324965
H	2.664536	2.167101	2.783603
H	-0.040280	-3.943147	1.320393
H	-2.340783	-4.642764	-2.054045

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	1.727109
Cl2	C20	1.723854
O3	C9	1.418284
O3	C8	1.391828
O4	C8	1.401493
O4	C10	1.412243
N5	C11	1.435594
N5	N6	1.336213
N5	C19	1.342469
N6	C21	1.309840
N7	C21	1.350996
N7	C19	1.307485
C8	C12	1.524701
C8	C11	1.536982
C9	H22	1.099225
C9	C10	1.520181
C9	C13	1.513730
C10	H24	1.089843
C10	H23	1.097960
C11	H26	1.087733
C11	H25	1.091400
C12	C16	1.391014
C12	C15	1.394525
C13	H28	1.093758
C13	H27	1.094330
C13	C14	1.521804
C14	H29	1.090865
C14	H31	1.088950
C14	H30	1.089595
C15	C17	1.387073
C16	C18	1.384050
C16	H32	1.080753
C17	C20	1.383469
C17	H33	1.080609
C18	C20	1.383428
C18	H34	1.080705
C19	H35	1.078523
C21	H36	1.078673

Total SCF energy

	Value	Units
Total Energy	-1777.70233800	Eh
Nuclear Repulsion	2029.63053140	Eh
Electronic Energy	-3807.33286940	Eh
One Electron Energy	-6472.67774025	Eh
Two Electron Energy	2665.34487085	Eh
Potential Energy	-3550.51226653	Eh
Kinetic Energy	1772.80992853	Eh
Virial Ratio	2.00275969
Dispersion correction	-0.020381687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.15879	25.13657	-0.02221
y	-13.32247	13.94773	0.62526
z	5.99699	-4.94356	1.05343
μ [Debye]			3.11425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.702338	Eh
Final Single Point Energy	-1777.72271969
Nuclear Repulsion	2029.6305314	Eh
Dispersion correction	-0.020381687	Eh

Report data

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