etaconazole_RS_CONF49_octanol

Title:	etaconazole_RS_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209396
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_CONF49_octanol
Cl	1.687322	-0.550270	2.323345
Cl	3.851327	-3.579986	-1.490186
O	-1.378217	0.471840	-0.832752
O	-1.039942	-0.011275	1.334495
N	-0.796560	2.775304	0.590832
N	-1.205753	3.018136	1.838043
N	-2.424132	4.192201	0.370370
C	-0.401340	0.392572	0.154902
C	-2.499229	-0.309704	-0.430676
C	-2.421247	-0.194430	1.081254
C	0.212000	1.793898	0.297772
C	0.683530	-0.614276	-0.221034
C	-3.764724	0.238683	-1.049282
C	-3.782864	0.153095	-2.567375
C	1.639994	-1.085043	0.677356
C	0.756820	-1.080580	-1.530042
C	2.615217	-1.995122	0.296623
C	1.717686	-1.990449	-1.936992
C	-1.537207	3.474052	-0.273841
C	2.640942	-2.443684	-1.012110
C	-2.178396	3.874073	1.657789
H	-2.353124	-1.353422	-0.742174
H	-2.999514	0.658079	1.456309
H	-2.767298	-1.094947	1.589985
H	0.704465	2.070034	-0.634868
H	0.960150	1.817668	1.086930
H	-3.905268	1.274201	-0.725007
H	-4.603137	-0.330796	-0.638518
H	-2.993739	0.757200	-3.016593
H	-3.652027	-0.875079	-2.910569
H	-4.733346	0.511733	-2.963690
H	0.042232	-0.728304	-2.260525
H	3.342578	-2.346357	1.015434
H	1.740024	-2.335416	-2.961371
H	-1.387357	3.435433	-1.341172
H	-2.729977	4.291707	2.485933

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	1.731330
Cl2	C20	1.727649
O3	C9	1.424480
O3	C8	1.391414
O4	C10	1.416220
O4	C8	1.400837
N5	C11	1.437440
N5	C19	1.335839
N5	N6	1.334894
N6	C21	1.308111
N7	C21	1.348718
N7	C19	1.310489
C8	C11	1.536331
C8	C12	1.527093
C9	C10	1.518322
C9	C13	1.511582
C9	H22	1.098965
C10	H23	1.096280
C10	H24	1.090637
C11	H25	1.090225
C11	H26	1.087687
C12	C15	1.394112
C12	C16	1.391515
C13	C14	1.520612
C13	H27	1.094168
C13	H28	1.093604
C14	H30	1.091807
C14	H29	1.090623
C14	H31	1.090460
C15	C17	1.387177
C16	C18	1.384461
C16	H32	1.080898
C17	C20	1.383709
C17	H33	1.081254
C18	C20	1.383196
C18	H34	1.081135
C19	H35	1.078491
C21	H36	1.079112

Solvation input


CPCM Dielectric	-0.02425690Eh
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	-1777.72760849	Eh
Nuclear Repulsion	2021.89654774	Eh
Electronic Energy	-3799.62415623	Eh
One Electron Energy	-6457.37179341	Eh
Two Electron Energy	2657.74763718	Eh
Potential Energy	-3550.53008567	Eh
Kinetic Energy	1772.80247718	Eh
Virial Ratio	2.00277816
Dispersion correction	-0.020478657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.06246	30.71839	-0.34407
y	10.68231	-11.69175	-1.00945
z	-11.27454	9.77663	-1.49791
μ [Debye]			4.67380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72760849	Eh
Final Single Point Energy	-1777.74808715
CPCM Dielectric	-0.0242569	Eh
Nuclear Repulsion	2021.89654774	Eh
Dispersion correction	-0.020478657	Eh

Report data

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