etaconazole_RS_CONF105_water

Title:	etaconazole_RS_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209354
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_CONF105_water
Cl	0.620298	-1.514874	2.448914
Cl	4.456465	-1.602318	-1.243349
O	-1.907012	0.273431	-0.833417
O	-1.899554	-1.075119	0.941718
N	-0.518447	2.288599	0.639856
N	-1.190964	3.152327	-0.125478
N	0.998259	3.649429	-0.117114
C	-1.183225	-0.058237	0.312121
C	-2.716161	-0.840679	-1.218563
C	-2.456582	-1.856147	-0.101329
C	-1.153682	1.152514	1.252835
C	0.232653	-0.501205	-0.064808
C	-4.161513	-0.400036	-1.373146
C	-4.779801	0.226473	-0.132833
C	1.097401	-1.133769	0.828010
C	0.730356	-0.214302	-1.332498
C	2.393736	-1.477578	0.475168
C	2.019354	-0.546630	-1.713431
C	0.780982	2.593024	0.625076
C	2.842020	-1.179234	-0.799422
C	-0.242869	3.945648	-0.548196
H	-2.357845	-1.231968	-2.175139
H	-3.360068	-2.340148	0.268766
H	-1.758798	-2.635536	-0.423805
H	-0.617144	0.911740	2.168916
H	-2.170886	1.427163	1.527355
H	-4.736070	-1.278613	-1.678102
H	-4.223943	0.302853	-2.207962
H	-4.261442	1.140700	0.157157
H	-5.819422	0.492651	-0.324369
H	-4.775975	-0.448931	0.724063
H	0.096981	0.286023	-2.050796
H	3.040951	-1.968814	1.188284
H	2.370319	-0.309923	-2.707819
H	1.522300	2.038197	1.178846
H	-0.456785	4.782486	-1.194128

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	1.732108
Cl2	C20	1.726993
O3	C9	1.429790
O3	C8	1.395037
O4	C10	1.417121
O4	C8	1.394119
N5	C11	1.438734
N5	N6	1.335680
N5	C19	1.334694
N6	C21	1.306496
N7	C21	1.346839
N7	C19	1.309216
C8	C11	1.533536
C8	C12	1.530688
C9	C10	1.531917
C9	C13	1.518916
C9	H22	1.093862
C10	H24	1.094687
C10	H23	1.089731
C11	H26	1.088805
C11	H25	1.088600
C12	C15	1.394651
C12	C16	1.391783
C13	C14	1.520911
C13	H27	1.093166
C13	H28	1.093100
C14	H31	1.091080
C14	H29	1.090230
C14	H30	1.090114
C15	C17	1.386790
C16	C18	1.384582
C16	H32	1.080482
C17	C20	1.383672
C17	H33	1.081080
C18	C20	1.382888
C18	H34	1.080747
C19	H35	1.078910
C21	H36	1.078557

Solvation input


CPCM Dielectric	-0.02718084Eh
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	-1777.71616213	Eh
Nuclear Repulsion	2058.66694471	Eh
Electronic Energy	-3836.38310684	Eh
One Electron Energy	-6530.95684287	Eh
Two Electron Energy	2694.57373603	Eh
Potential Energy	-3550.54239900	Eh
Kinetic Energy	1772.82623688	Eh
Virial Ratio	2.00275827
Dispersion correction	-0.021611450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.75658	31.73102	-1.02555
y	5.25924	-6.95726	-1.69802
z	-6.78208	6.54523	-0.23685
μ [Debye]			5.07796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71616213	Eh
Final Single Point Energy	-1777.73777358
CPCM Dielectric	-0.02718084	Eh
Nuclear Repulsion	2058.66694471	Eh
Dispersion correction	-0.021611450	Eh

Report data

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