etaconazole_RR_CONF31_water

Title:	etaconazole_RR_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209547
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_CONF31_water
Cl	0.429442	-0.867081	2.828703
Cl	3.751865	2.497011	0.376396
O	-2.243310	-0.145212	-0.737355
O	-2.188680	-0.506415	1.461497
N	-0.095209	-2.328301	-0.885474
N	-0.264119	-2.103886	-2.191190
N	1.899511	-2.493839	-1.733491
C	-1.430371	-0.625881	0.295131
C	-3.216100	0.751723	-0.189288
C	-2.937574	0.685510	1.312438
C	-1.146902	-2.119233	0.072826
C	-0.129840	0.179068	0.362476
C	-3.108599	2.147972	-0.767944
C	-3.314380	2.199177	-2.273017
C	0.747453	0.124893	1.443927
C	0.256432	0.954538	-0.726819
C	1.938614	0.834640	1.460270
C	1.440368	1.671217	-0.741267
C	1.197406	-2.539968	-0.629907
C	2.271080	1.608073	0.362462
C	0.953804	-2.221053	-2.652315
H	-4.203711	0.339159	-0.419252
H	-2.364956	1.555736	1.655129
H	-3.842202	0.609879	1.913049
H	-2.054667	-2.620012	-0.261022
H	-0.837068	-2.583610	1.006752
H	-3.868300	2.759066	-0.272143
H	-2.142385	2.585334	-0.500979
H	-3.277730	3.226807	-2.633987
H	-2.545890	1.638859	-2.806530
H	-4.283611	1.785167	-2.556734
H	-0.384031	1.005259	-1.594993
H	2.596858	0.776797	2.315766
H	1.703852	2.266321	-1.604147
H	1.574075	-2.745622	0.359998
H	1.169912	-2.110748	-3.703217

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	1.732844
Cl2	C20	1.727174
O3	C9	1.432198
O3	C8	1.399264
O4	C10	1.415537
O4	C8	1.396322
N5	C11	1.438091
N5	N6	1.335585
N5	C19	1.334530
N6	C21	1.307555
N7	C21	1.346481
N7	C19	1.308807
C8	C11	1.536188
C8	C12	1.530967
C9	C10	1.528771
C9	C13	1.515226
C9	H22	1.094746
C10	H23	1.096641
C10	H24	1.088488
C11	H25	1.089161
C11	H26	1.088054
C12	C15	1.393598
C12	C16	1.391806
C13	C14	1.519938
C13	H27	1.093801
C13	H28	1.093675
C14	H31	1.091471
C14	H30	1.090490
C14	H29	1.089801
C15	C17	1.386677
C16	C18	1.384031
C16	H32	1.080042
C17	C20	1.383443
C17	H33	1.080974
C18	C20	1.382855
C18	H34	1.080803
C19	H35	1.078928
C21	H36	1.078548

Solvation input


CPCM Dielectric	-0.02818592Eh
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	-1777.71687887	Eh
Nuclear Repulsion	2082.80919584	Eh
Electronic Energy	-3860.52607471	Eh
One Electron Energy	-6579.48576961	Eh
Two Electron Energy	2718.95969490	Eh
Potential Energy	-3550.54579084	Eh
Kinetic Energy	1772.82891197	Eh
Virial Ratio	2.00275716
Dispersion correction	-0.022241788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.95753	25.27646	-1.68107
y	5.63224	-4.63788	0.99437
z	-13.43501	14.31920	0.88419
μ [Debye]			5.44949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71687887	Eh
Final Single Point Energy	-1777.73912065
CPCM Dielectric	-0.02818592	Eh
Nuclear Repulsion	2082.80919584	Eh
Dispersion correction	-0.022241788	Eh

Report data

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