etaconazole_RS_CONF143_water

Title:	etaconazole_RS_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437758
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_RS_CONF143_water
Cl	1.284959	-0.823664	2.382091
Cl	4.096334	-3.438463	-1.308223
O	-1.279246	0.463385	-1.098468
O	-1.230840	-0.070444	1.048332
N	-0.830663	2.753363	0.518640
N	-1.362590	2.987245	1.720443
N	-2.285445	4.330336	0.175422
C	-0.425183	0.366556	0.000106
C	-2.226503	-0.602317	-0.996723
C	-2.120768	-1.016431	0.482379
C	0.166033	1.740765	0.299178
C	0.719984	-0.610414	-0.288409
C	-3.598469	-0.141702	-1.449050
C	-4.179310	1.034672	-0.681289
C	1.513344	-1.183384	0.703640
C	1.029344	-0.925037	-1.608635
C	2.549295	-2.054991	0.400072
C	2.058807	-1.787875	-1.942021
C	-1.399715	3.546871	-0.388611
C	2.808292	-2.352803	-0.925629
C	-2.221806	3.937184	1.461366
H	-1.908101	-1.431276	-1.637709
H	-3.069116	-0.963264	1.017636
H	-1.730400	-2.033666	0.582223
H	0.786722	2.047827	-0.542512
H	0.810025	1.695671	1.175029
H	-4.261601	-1.007043	-1.365451
H	-3.555034	0.096469	-2.514639
H	-4.238573	0.844454	0.391370
H	-3.595921	1.942171	-0.826244
H	-5.192641	1.242010	-1.025811
H	0.452874	-0.484868	-2.409872
H	3.144487	-2.489643	1.190606
H	2.265494	-2.010974	-2.978938
H	-1.124361	3.538647	-1.430979
H	-2.829088	4.372762	2.238874

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	1.731692
Cl2	C20	1.727451
O3	C9	1.429464
O3	C8	1.394871
O4	C8	1.392419
O4	C10	1.416745
N5	C11	1.437679
N5	N6	1.334907
N5	C19	1.332884
N6	C21	1.306812
N7	C21	1.346206
N7	C19	1.310141
C8	C11	1.525592
C8	C12	1.532684
C9	C10	1.539615
C9	H22	1.095178
C9	C13	1.516264
C10	H24	1.094131
C10	H23	1.090271
C11	H26	1.088060
C11	H25	1.089947
C12	C15	1.393512
C12	C16	1.392009
C13	H28	1.092745
C13	H27	1.093411
C13	C14	1.520095
C14	H29	1.091005
C14	H30	1.088535
C14	H31	1.090195
C15	C17	1.387461
C16	C18	1.383991
C16	H32	1.080762
C17	C20	1.383204
C17	H33	1.080796
C18	C20	1.383446
C18	H34	1.080597
C19	H35	1.078155
C21	H36	1.078443

Solvation input


CPCM Dielectric	-0.03034228Eh
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	-1777.71793671	Eh
Nuclear Repulsion	2031.66660460	Eh
Electronic Energy	-3809.38454131	Eh
One Electron Energy	-6476.95293246	Eh
Two Electron Energy	2667.56839115	Eh
Potential Energy	-3550.54618486	Eh
Kinetic Energy	1772.82824815	Eh
Virial Ratio	2.00275813
Dispersion correction	-0.021063643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.83195	30.06080	0.22885
y	10.77294	-12.26091	-1.48796
z	-9.18867	7.46033	-1.72835
μ [Debye]			5.82598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71793671	Eh
Final Single Point Energy	-1777.73900036
CPCM Dielectric	-0.03034228	Eh
Nuclear Repulsion	2031.6666046	Eh
Dispersion correction	-0.021063643	Eh

Report data

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