etaconazole_RR_CONF57_octanol

Title:	etaconazole_RR_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209588
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_CONF57_octanol
Cl	2.186754	-0.417790	1.869366
Cl	2.887838	4.551725	0.087283
O	-1.531238	-0.345669	-0.697593
O	-0.633707	-1.052594	1.225073
N	-0.331239	-2.857544	-0.957510
N	-1.068462	-3.077534	-2.047762
N	-1.368548	-4.719511	-0.556004
C	-0.317125	-0.579693	-0.047324
C	-2.602362	-0.385616	0.246280
C	-1.867115	-0.457243	1.576609
C	0.454351	-1.661913	-0.809604
C	0.508871	0.706153	0.016227
C	-3.517534	0.811166	0.104345
C	-4.231793	0.875355	-1.236069
C	1.627385	0.855514	0.835492
C	0.166997	1.786132	-0.792278
C	2.362220	2.031782	0.863758
C	0.882279	2.971376	-0.785277
C	-0.525375	-3.839898	-0.073492
C	1.977880	3.083627	0.051483
C	-1.667876	-4.204184	-1.765217
H	-3.174244	-1.306085	0.075900
H	-1.717069	0.538340	2.013715
H	-2.365628	-1.086375	2.312739
H	1.382390	-1.906989	-0.295532
H	0.713955	-1.301777	-1.803743
H	-4.256707	0.751501	0.908966
H	-2.948160	1.729191	0.276878
H	-4.917384	1.722645	-1.269612
H	-3.532128	0.988750	-2.064957
H	-4.818123	-0.027290	-1.418410
H	-0.685840	1.707401	-1.450892
H	3.221932	2.121419	1.513117
H	0.582694	3.789782	-1.424901
H	-0.030470	-3.878120	0.883710
H	-2.345821	-4.676847	-2.458897

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	1.732943
Cl2	C20	1.727604
O3	C9	1.428215
O3	C8	1.397028
O4	C10	1.413972
O4	C8	1.393863
N5	C11	1.438249
N5	C19	1.335738
N5	N6	1.334370
N6	C21	1.307084
N7	C21	1.348093
N7	C19	1.310526
C8	C11	1.532138
C8	C12	1.529610
C9	C10	1.521675
C9	C13	1.513266
C9	H22	1.096969
C10	H23	1.097616
C10	H24	1.089133
C11	H25	1.088847
C11	H26	1.088763
C12	C15	1.394481
C12	C16	1.391730
C13	C14	1.520196
C13	H27	1.094236
C13	H28	1.093949
C14	H31	1.091696
C14	H30	1.090617
C14	H29	1.090441
C15	C17	1.387223
C16	C18	1.384370
C16	H32	1.080417
C17	C20	1.383433
C17	H33	1.081114
C18	C20	1.383152
C18	H34	1.081045
C19	H35	1.078252
C21	H36	1.078986

Solvation input


CPCM Dielectric	-0.02333593Eh
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	-1777.72781673	Eh
Nuclear Repulsion	2020.69031225	Eh
Electronic Energy	-3798.41812898	Eh
One Electron Energy	-6454.79033489	Eh
Two Electron Energy	2656.37220591	Eh
Potential Energy	-3550.54034448	Eh
Kinetic Energy	1772.81252775	Eh
Virial Ratio	2.00277259
Dispersion correction	-0.020239311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.22216	29.85307	-0.36908
y	-6.34261	7.79311	1.45050
z	-6.64599	7.25580	0.60981
μ [Debye]			4.10801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72781673	Eh
Final Single Point Energy	-1777.74805604
CPCM Dielectric	-0.02333593	Eh
Nuclear Repulsion	2020.69031225	Eh
Dispersion correction	-0.020239311	Eh

Report data

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