etaconazole_RS_CONF16_water

Title:	etaconazole_RS_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209334
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_CONF16_water
Cl	0.242187	-0.467116	-2.664839
Cl	4.494393	-1.791293	0.256785
O	-2.060464	-0.578310	-0.808559
O	-1.758178	0.067802	1.330647
N	-0.283489	2.412177	0.292780
N	0.937142	2.642863	-0.199304
N	0.801389	3.351278	1.925446
C	-1.221059	0.156170	0.037151
C	-3.018087	-1.283890	-0.020142
C	-3.086269	-0.418398	1.222144
C	-1.247103	1.622669	-0.431202
C	0.201784	-0.384738	0.068822
C	-4.317763	-1.422074	-0.780973
C	-5.371153	-2.154658	0.037559
C	0.926064	-0.668029	-1.086628
C	0.860404	-0.540484	1.284985
C	2.239814	-1.108144	-1.039539
C	2.174910	-0.968157	1.362160
C	-0.342029	2.825489	1.559447
C	2.853552	-1.252603	0.191561
C	1.542078	3.207649	0.810963
H	-2.627171	-2.277807	0.233855
H	-3.802478	0.404341	1.104292
H	-3.329956	-0.966753	2.130551
H	-2.244449	2.035972	-0.274946
H	-1.017202	1.705077	-1.490326
H	-4.133214	-1.967014	-1.709141
H	-4.681864	-0.429393	-1.058685
H	-5.026325	-3.144744	0.339352
H	-5.639830	-1.606804	0.942338
H	-6.284155	-2.287807	-0.541946
H	0.345628	-0.322809	2.209009
H	2.774504	-1.327702	-1.952791
H	2.653626	-1.075583	2.325077
H	-1.230258	2.746211	2.164653
H	2.566024	3.538887	0.739136

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	1.731705
Cl2	C20	1.728236
O3	C9	1.427055
O3	C8	1.399745
O4	C10	1.418446
O4	C8	1.403367
N5	C11	1.440842
N5	N6	1.336152
N5	C19	1.333679
N6	C21	1.305975
N7	C21	1.345854
N7	C19	1.310654
C8	C11	1.539692
C8	C12	1.522520
C9	C10	1.515586
C9	C13	1.512322
C9	H22	1.097816
C10	H23	1.097153
C10	H24	1.088706
C11	H25	1.090841
C11	H26	1.086917
C12	C15	1.392803
C12	C16	1.391794
C13	C14	1.521941
C13	H28	1.093210
C13	H27	1.092023
C14	H30	1.091309
C14	H29	1.090988
C14	H31	1.089554
C15	C17	1.386311
C16	C18	1.384480
C16	H32	1.079906
C17	C20	1.383167
C17	H33	1.080800
C18	C20	1.382666
C18	H34	1.080703
C19	H35	1.077734
C21	H36	1.078584

Solvation input


CPCM Dielectric	-0.02772029Eh
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	-1777.71760642	Eh
Nuclear Repulsion	2045.18850462	Eh
Electronic Energy	-3822.90611104	Eh
One Electron Energy	-6504.48207119	Eh
Two Electron Energy	2681.57596015	Eh
Potential Energy	-3550.54870761	Eh
Kinetic Energy	1772.83110119	Eh
Virial Ratio	2.00275633
Dispersion correction	-0.020683085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.17823	33.43365	-2.74458
y	-1.45198	0.51969	-0.93229
z	8.26333	-7.75315	0.51019
μ [Debye]			7.48092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71760642	Eh
Final Single Point Energy	-1777.73828951
CPCM Dielectric	-0.02772029	Eh
Nuclear Repulsion	2045.18850462	Eh
Dispersion correction	-0.020683085	Eh

Report data

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