etaconazole_RR_CONF31_octanol

Title:	etaconazole_RR_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209610
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_CONF31_octanol
Cl	0.443009	-0.835289	2.823894
Cl	3.738600	2.577896	0.399213
O	-2.222872	-0.114562	-0.745167
O	-2.162401	-0.489306	1.449611
N	-0.066454	-2.321114	-0.881015
N	-0.196737	-2.040967	-2.178131
N	1.890036	-2.718809	-1.727467
C	-1.410127	-0.601904	0.282172
C	-3.211249	0.758735	-0.190586
C	-2.925635	0.692556	1.309490
C	-1.132635	-2.096245	0.056715
C	-0.109962	0.203600	0.352524
C	-3.134212	2.157934	-0.766821
C	-3.376644	2.210406	-2.266440
C	0.760109	0.158765	1.439905
C	0.274674	0.984412	-0.733540
C	1.940927	0.886204	1.465782
C	1.448230	1.718012	-0.738409
C	1.183032	-2.716507	-0.624439
C	2.271054	1.666351	0.372108
C	0.998766	-2.296349	-2.645432
H	-4.192406	0.327186	-0.416748
H	-2.364329	1.569699	1.654740
H	-3.826866	0.601879	1.914162
H	-2.040143	-2.585160	-0.297241
H	-0.847306	-2.564134	0.996710
H	-3.889103	2.760952	-0.252788
H	-2.166995	2.606044	-0.520717
H	-3.348127	3.238501	-2.628836
H	-2.623024	1.648355	-2.819967
H	-4.353650	1.797919	-2.526666
H	-0.359498	1.024923	-1.606884
H	2.592488	0.838372	2.327212
H	1.711137	2.315460	-1.600230
H	1.520578	-2.996537	0.361979
H	1.238638	-2.176138	-3.690729

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	1.733240
Cl2	C20	1.727814
O3	C9	1.430768
O3	C8	1.397670
O4	C10	1.413845
O4	C8	1.393380
N5	C11	1.437583
N5	C19	1.335433
N5	N6	1.333404
N6	C21	1.308747
N7	C21	1.347403
N7	C19	1.310164
C8	C11	1.536518
C8	C12	1.531083
C9	C10	1.528458
C9	C13	1.515170
C9	H22	1.095469
C10	H23	1.097106
C10	H24	1.089067
C11	H25	1.089905
C11	H26	1.088082
C12	C15	1.393352
C12	C16	1.391814
C13	C14	1.519995
C13	H27	1.094404
C13	H28	1.094019
C14	H31	1.091972
C14	H30	1.090980
C14	H29	1.090469
C15	C17	1.387144
C16	C18	1.383989
C16	H32	1.080067
C17	C20	1.383378
C17	H33	1.081148
C18	C20	1.383097
C18	H34	1.081110
C19	H35	1.079525
C21	H36	1.079183

Solvation input


CPCM Dielectric	-0.02434357Eh
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	-1777.72492284	Eh
Nuclear Repulsion	2074.59136934	Eh
Electronic Energy	-3852.31629218	Eh
One Electron Energy	-6563.04054859	Eh
Two Electron Energy	2710.72425641	Eh
Potential Energy	-3550.53531442	Eh
Kinetic Energy	1772.81039158	Eh
Virial Ratio	2.00277217
Dispersion correction	-0.021870272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.21891	25.50999	-1.70892
y	5.28592	-4.36051	0.92541
z	-13.47876	14.30124	0.82248
μ [Debye]			5.36389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72492284	Eh
Final Single Point Energy	-1777.74679311
CPCM Dielectric	-0.02434357	Eh
Nuclear Repulsion	2074.59136934	Eh
Dispersion correction	-0.021870272	Eh

Report data

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