etaconazole_RR_CONF80_water

Title:	etaconazole_RR_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209505
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_CONF80_water
Cl	0.096455	0.128142	-1.994683
Cl	3.648196	3.017336	0.698785
O	-2.056584	-0.453415	-0.149969
O	-1.790061	-0.508481	2.078294
N	0.054778	-2.602776	-0.263626
N	1.383260	-2.479565	-0.328133
N	0.581373	-3.356866	-2.231547
C	-1.122052	-0.702507	0.861101
C	-3.241300	0.114131	0.417832
C	-2.803892	0.450745	1.833686
C	-0.699990	-2.179301	0.883544
C	0.074318	0.243085	0.749944
C	-3.759974	1.277056	-0.407585
C	-2.787478	2.425327	-0.630543
C	0.657824	0.656173	-0.446792
C	0.658624	0.701053	1.928595
C	1.750403	1.511708	-0.468095
C	1.752264	1.548833	1.936772
C	-0.405692	-3.115914	-1.405192
C	2.286957	1.952776	0.727141
C	1.647325	-2.938209	-1.523188
H	-4.015774	-0.660488	0.449771
H	-2.410830	1.468596	1.926417
H	-3.597509	0.318155	2.566814
H	-1.597233	-2.795113	0.945227
H	-0.101250	-2.371785	1.772766
H	-4.096683	0.893775	-1.373516
H	-4.660171	1.641409	0.095376
H	-3.274728	3.219046	-1.197009
H	-2.439691	2.870447	0.302160
H	-1.913314	2.108981	-1.197415
H	0.247630	0.392468	2.879231
H	2.177946	1.821523	-1.411261
H	2.173926	1.884130	2.873667
H	-1.451252	-3.312690	-1.580273
H	2.658564	-2.987499	-1.895543

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	1.729138
Cl2	C20	1.728312
O3	C9	1.431104
O3	C8	1.399164
O4	C10	1.416969
O4	C8	1.401942
N5	C11	1.437012
N5	N6	1.335742
N5	C19	1.333610
N6	C21	1.306997
N7	C21	1.346588
N7	C19	1.309663
C8	C11	1.536086
C8	C12	1.528987
C9	C10	1.519631
C9	C13	1.517475
C9	H22	1.095840
C10	H23	1.095042
C10	H24	1.088524
C11	H25	1.089988
C11	H26	1.089154
C12	C15	1.394022
C12	C16	1.392970
C13	C14	1.521179
C13	H28	1.093653
C13	H27	1.092383
C14	H30	1.090423
C14	H29	1.090085
C14	H31	1.088844
C15	C17	1.387848
C16	C18	1.383780
C16	H32	1.080671
C17	C20	1.382397
C17	H33	1.080898
C18	C20	1.382850
C18	H34	1.080738
C19	H35	1.078225
C21	H36	1.078741

Solvation input


CPCM Dielectric	-0.02889667Eh
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	-1777.71523519	Eh
Nuclear Repulsion	2093.07526500	Eh
Electronic Energy	-3870.79050018	Eh
One Electron Energy	-6600.57138076	Eh
Two Electron Energy	2729.78088057	Eh
Potential Energy	-3550.53505745	Eh
Kinetic Energy	1772.81982227	Eh
Virial Ratio	2.00276137
Dispersion correction	-0.022201273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.16934	23.76727	-2.40207
y	-0.27159	0.89764	0.62605
z	6.44729	-4.64463	1.80266
μ [Debye]			7.79777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71523519	Eh
Final Single Point Energy	-1777.73743646
CPCM Dielectric	-0.02889667	Eh
Nuclear Repulsion	2093.075265	Eh
Dispersion correction	-0.022201273	Eh

Report data

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