etaconazole_RR_CONF62_octanol

Title:	etaconazole_RR_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209583
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_CONF62_octanol
Cl	0.584848	0.881423	-2.393516
Cl	2.979628	4.367139	0.844375
O	-1.289777	-0.604204	-0.657950
O	-0.707515	-1.116279	1.441613
N	0.014490	-3.106447	-0.417296
N	-0.618797	-3.465131	-1.535229
N	-0.956612	-4.981945	0.077295
C	-0.199456	-0.738009	0.191949
C	-2.445930	-0.328134	0.120251
C	-2.126117	-1.057858	1.421301
C	0.719389	-1.857844	-0.314880
C	0.601139	0.557383	0.325099
C	-2.708124	1.163302	0.278962
C	-4.077175	1.434489	0.883841
C	0.981697	1.331794	-0.769510
C	1.002447	0.995299	1.583702
C	1.710200	2.502576	-0.618805
C	1.732237	2.157712	1.762509
C	-0.201899	-4.015181	0.537945
C	2.076925	2.907180	0.652091
C	-1.182387	-4.593847	-1.193690
H	-3.291502	-0.790373	-0.395339
H	-2.478541	-0.531583	2.310606
H	-2.541700	-2.069042	1.436852
H	1.552376	-1.978047	0.377521
H	1.136281	-1.619500	-1.290899
H	-1.932969	1.625449	0.896991
H	-2.645667	1.633106	-0.705471
H	-4.253344	2.505821	0.979150
H	-4.876246	1.025190	0.262920
H	-4.181897	1.002643	1.880896
H	0.735525	0.419074	2.457846
H	1.984502	3.087878	-1.485423
H	2.022200	2.468670	2.756289
H	0.213151	-3.937962	1.530261
H	-1.776184	-5.165746	-1.889704

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	1.731392
Cl2	C20	1.727231
O3	C9	1.420740
O3	C8	1.388896
O4	C10	1.419950
O4	C8	1.401025
N5	C11	1.437491
N5	C19	1.336079
N5	N6	1.333972
N6	C21	1.307013
N7	C21	1.347960
N7	C19	1.310123
C8	C11	1.534660
C8	C12	1.528634
C9	C10	1.525617
C9	C13	1.522602
C9	H22	1.092927
C10	H24	1.093364
C10	H23	1.091802
C11	H25	1.089833
C11	H26	1.087759
C12	C15	1.393810
C12	C16	1.391726
C13	C14	1.521092
C13	H27	1.093803
C13	H28	1.092577
C14	H30	1.091597
C14	H31	1.091593
C14	H29	1.089895
C15	C17	1.387141
C16	C18	1.384113
C16	H32	1.080468
C17	C20	1.383246
C17	H33	1.081132
C18	C20	1.383308
C18	H34	1.080913
C19	H35	1.078388
C21	H36	1.078934

Solvation input


CPCM Dielectric	-0.02494422Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72563244	Eh
Nuclear Repulsion	2031.64728523	Eh
Electronic Energy	-3809.37291766	Eh
One Electron Energy	-6476.88341188	Eh
Two Electron Energy	2667.51049422	Eh
Potential Energy	-3550.54559825	Eh
Kinetic Energy	1772.81996582	Eh
Virial Ratio	2.00276715
Dispersion correction	-0.020732764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.99009	23.84173	-0.14836
y	-9.31059	10.45006	1.13947
z	10.67639	-9.17562	1.50078
μ [Debye]			4.80442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72563244	Eh
Final Single Point Energy	-1777.7463652
CPCM Dielectric	-0.02494422	Eh
Nuclear Repulsion	2031.64728523	Eh
Dispersion correction	-0.020732764	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License