etaconazole_RS_CONF14_water

Title:	etaconazole_RS_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209339
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_CONF14_water
Cl	1.313214	0.413436	-2.214080
Cl	4.031986	-3.783601	-0.384191
O	-1.170701	0.450820	-0.631631
O	-1.125482	-0.088023	1.550147
N	-0.719082	2.677958	1.005653
N	-1.269150	2.885992	2.206916
N	-2.345620	4.071950	0.634151
C	-0.326771	0.319554	0.469162
C	-2.356580	-0.296146	-0.383961
C	-2.475515	-0.182800	1.124958
C	0.298862	1.685951	0.790835
C	0.771109	-0.711275	0.225240
C	-3.511593	0.290190	-1.165141
C	-4.804947	-0.469736	-0.905955
C	1.541215	-0.735310	-0.937642
C	1.059825	-1.664237	1.197820
C	2.540895	-1.676397	-1.134158
C	2.054941	-2.612488	1.029605
C	-1.381445	3.377274	0.082104
C	2.786473	-2.610582	-0.143785
C	-2.230846	3.727878	1.931900
H	-2.205241	-1.344295	-0.675526
H	-3.037105	0.711409	1.421560
H	-2.936442	-1.053491	1.589698
H	0.944094	2.019998	-0.019274
H	0.911859	1.611504	1.686710
H	-3.275788	0.260085	-2.230898
H	-3.634167	1.342665	-0.893454
H	-4.699827	-1.530564	-1.139854
H	-5.124059	-0.389205	0.134488
H	-5.613060	-0.076852	-1.522489
H	0.493076	-1.675841	2.117155
H	3.117630	-1.675814	-2.048523
H	2.248919	-3.339634	1.805414
H	-1.115932	3.371690	-0.962884
H	-2.876373	4.117673	2.703420

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	1.732309
Cl2	C20	1.727736
O3	C9	1.423238
O3	C8	1.393267
O4	C10	1.418576
O4	C8	1.404488
N5	C11	1.437510
N5	N6	1.337492
N5	C19	1.334433
N6	C21	1.307389
N7	C21	1.347483
N7	C19	1.310330
C8	C11	1.536857
C8	C12	1.525597
C9	C10	1.517837
C9	C13	1.512642
C9	H22	1.098422
C10	H23	1.096798
C10	H24	1.089284
C11	H25	1.088204
C11	H26	1.088072
C12	C15	1.394968
C12	C16	1.391907
C13	C14	1.522311
C13	H28	1.093866
C13	H27	1.091947
C14	H29	1.091382
C14	H30	1.091256
C14	H31	1.089733
C15	C17	1.386948
C16	C18	1.384822
C16	H32	1.080054
C17	C20	1.383419
C17	H33	1.081058
C18	C20	1.382746
C18	H34	1.080855
C19	H35	1.078206
C21	H36	1.078837

Solvation input


CPCM Dielectric	-0.02566638Eh
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	-1777.71939629	Eh
Nuclear Repulsion	2022.84240228	Eh
Electronic Energy	-3800.56179858	Eh
One Electron Energy	-6459.17557286	Eh
Two Electron Energy	2658.61377428	Eh
Potential Energy	-3550.53129268	Eh
Kinetic Energy	1772.81189639	Eh
Virial Ratio	2.00276820
Dispersion correction	-0.020485013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.11861	31.98342	-0.13519
y	6.61367	-7.88756	-1.27389
z	5.20466	-5.50451	-0.29985
μ [Debye]			3.34416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71939629	Eh
Final Single Point Energy	-1777.73988131
CPCM Dielectric	-0.02566638	Eh
Nuclear Repulsion	2022.84240228	Eh
Dispersion correction	-0.020485013	Eh

Report data

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