etaconazole_RR_CONF53_octanol

Title:	etaconazole_RR_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209591
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_CONF53_octanol
Cl	2.093293	-0.197476	1.871535
Cl	2.667569	4.623976	-0.316145
O	-1.584353	-0.486925	-0.740709
O	-0.642218	-0.971509	1.240486
N	-0.217000	-2.940917	-0.841554
N	-0.070386	-3.841214	0.133773
N	-1.563373	-4.556089	-1.375180
C	-0.360699	-0.603203	-0.075242
C	-2.657996	-0.539333	0.196046
C	-2.018774	-1.274170	1.365868
C	0.461481	-1.674077	-0.814095
C	0.416058	0.709797	-0.095478
C	-3.194453	0.838574	0.547468
C	-3.773371	1.583179	-0.644927
C	1.508052	0.967550	0.732618
C	0.068752	1.694868	-1.014815
C	2.201236	2.167834	0.673039
C	0.745053	2.899888	-1.097746
C	-1.115122	-3.377042	-1.730078
C	1.807244	3.127905	-0.241633
C	-0.892554	-4.792428	-0.229270
H	-3.453574	-1.134844	-0.259257
H	-2.369927	-0.916025	2.334810
H	-2.191551	-2.353868	1.320177
H	1.433072	-1.816150	-0.345564
H	0.633090	-1.348985	-1.839875
H	-3.978862	0.696739	1.295940
H	-2.414790	1.435258	1.031235
H	-4.176133	2.549741	-0.340548
H	-3.026596	1.772928	-1.416690
H	-4.587623	1.019804	-1.105942
H	-0.754002	1.520677	-1.692908
H	3.039494	2.344814	1.332573
H	0.443436	3.643868	-1.821979
H	-1.395078	-2.816578	-2.608334
H	-1.009787	-5.694941	0.350827

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	1.731163
Cl2	C20	1.727408
O3	C9	1.425821
O3	C8	1.397747
O4	C10	1.415002
O4	C8	1.395006
N5	C11	1.437350
N5	C19	1.336526
N5	N6	1.335400
N6	C21	1.308651
N7	C21	1.348690
N7	C19	1.310356
C8	C11	1.539043
C8	C12	1.525690
C9	C10	1.522194
C9	C13	1.519839
C9	H22	1.093105
C10	H24	1.094389
C10	H23	1.091066
C11	H26	1.089660
C11	H25	1.087978
C12	C15	1.394500
C12	C16	1.391462
C13	C14	1.520325
C13	H28	1.094503
C13	H27	1.093446
C14	H31	1.092215
C14	H30	1.090548
C14	H29	1.090461
C15	C17	1.387348
C16	C18	1.384317
C16	H32	1.080313
C17	C20	1.383326
C17	H33	1.081195
C18	C20	1.383174
C18	H34	1.081200
C19	H35	1.078809
C21	H36	1.079252

Solvation input


CPCM Dielectric	-0.02418997Eh
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	-1777.72544933	Eh
Nuclear Repulsion	2031.12151721	Eh
Electronic Energy	-3808.84696654	Eh
One Electron Energy	-6475.79840277	Eh
Two Electron Energy	2666.95143623	Eh
Potential Energy	-3550.52198879	Eh
Kinetic Energy	1772.79653946	Eh
Virial Ratio	2.00278030
Dispersion correction	-0.020921129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.82251	27.86365	-0.95886
y	-6.86162	8.20112	1.33950
z	-5.65938	5.03230	-0.62708
μ [Debye]			4.48027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72544933	Eh
Final Single Point Energy	-1777.74637046
CPCM Dielectric	-0.02418997	Eh
Nuclear Repulsion	2031.12151721	Eh
Dispersion correction	-0.020921129	Eh

Report data

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