etaconazole_RR_CONF20_water

Title:	etaconazole_RR_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209555
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_CONF20_water
Cl	0.541008	0.874682	-2.432561
Cl	3.066847	4.377704	0.681329
O	-1.300807	-0.564529	-0.627521
O	-0.657290	-1.050970	1.468698
N	-0.011311	-3.066228	-0.412052
N	-0.043533	-3.926739	0.610276
N	-1.451013	-4.580650	-1.011222
C	-0.182844	-0.697708	0.197865
C	-2.461890	-0.413885	0.182462
C	-2.068328	-1.200191	1.423149
C	0.710642	-1.824767	-0.344317
C	0.624122	0.593928	0.291174
C	-2.800875	1.046404	0.444167
C	-4.173957	1.196457	1.082639
C	0.986707	1.344548	-0.826175
C	1.058484	1.051168	1.532024
C	1.734290	2.507598	-0.715687
C	1.806876	2.207448	1.671373
C	-0.863178	-3.462796	-1.359223
C	2.136280	2.929577	0.538727
C	-0.912705	-4.812991	0.201344
H	-3.287638	-0.892321	-0.349153
H	-2.495063	-0.802838	2.344863
H	-2.344827	-2.256185	1.345166
H	1.573719	-1.959298	0.304468
H	1.081765	-1.583210	-1.338551
H	-2.040854	1.504809	1.083884
H	-2.778288	1.584082	-0.506318
H	-4.236003	0.686255	2.045315
H	-4.409165	2.245694	1.258085
H	-4.955847	0.785794	0.441269
H	0.805930	0.495874	2.423238
H	1.995829	3.072800	-1.599265
H	2.123618	2.534054	2.651769
H	-1.004920	-2.928297	-2.284479
H	-1.164491	-5.672745	0.802022

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	1.732021
Cl2	C20	1.727241
O3	C9	1.423685
O3	C8	1.396009
O4	C10	1.419637
O4	C8	1.401752
N5	C11	1.437717
N5	N6	1.336664
N5	C19	1.334195
N6	C21	1.306954
N7	C21	1.346876
N7	C19	1.310058
C8	C11	1.537056
C8	C12	1.525852
C9	C13	1.521790
C9	C10	1.520682
C9	H22	1.092417
C10	H24	1.094375
C10	H23	1.090664
C11	H26	1.088386
C11	H25	1.088082
C12	C15	1.394047
C12	C16	1.391922
C13	C14	1.521682
C13	H27	1.094077
C13	H28	1.092259
C14	H31	1.091491
C14	H29	1.091284
C14	H30	1.089496
C15	C17	1.387002
C16	C18	1.384374
C16	H32	1.079999
C17	C20	1.383191
C17	H33	1.081002
C18	C20	1.383063
C18	H34	1.080821
C19	H35	1.077905
C21	H36	1.078604

Solvation input


CPCM Dielectric	-0.02621418Eh
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	-1777.71790022	Eh
Nuclear Repulsion	2033.18835831	Eh
Electronic Energy	-3810.90625853	Eh
One Electron Energy	-6479.82351121	Eh
Two Electron Energy	2668.91725268	Eh
Potential Energy	-3550.54244126	Eh
Kinetic Energy	1772.82454104	Eh
Virial Ratio	2.00276021
Dispersion correction	-0.020866061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.75312	24.33303	-0.42009
y	-10.14783	11.40175	1.25392
z	10.42832	-9.98688	0.44144
μ [Debye]			3.54366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71790022	Eh
Final Single Point Energy	-1777.73876628
CPCM Dielectric	-0.02621418	Eh
Nuclear Repulsion	2033.18835831	Eh
Dispersion correction	-0.020866061	Eh

Report data

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