etaconazole_RR_CONF64_octanol

Title:	etaconazole_RR_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437905
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF64_octanol
Cl	0.666722	0.998709	-2.318390
Cl	3.522856	4.144099	0.897378
O	-1.273175	-0.293311	-0.538957
O	-0.670927	-0.987123	1.510658
N	-0.220215	-2.942828	-0.467056
N	-0.862413	-3.173571	-1.614665
N	-1.427057	-4.703341	-0.078502
C	-0.172404	-0.599823	0.263098
C	-2.479325	-0.541361	0.174997
C	-2.004278	-0.520307	1.617186
C	0.622412	-1.790148	-0.293167
C	0.743644	0.614297	0.389000
C	-3.522179	0.500012	-0.169641
C	-4.839900	0.226474	0.541590
C	1.160114	1.375031	-0.702596
C	1.233816	0.975659	1.640065
C	2.010344	2.460922	-0.555195
C	2.084206	2.054247	1.816229
C	-0.570855	-3.858116	0.441711
C	2.463000	2.792443	0.709610
C	-1.570325	-4.237810	-1.336469
H	-2.861847	-1.537799	-0.085746
H	-2.037198	0.491367	2.042100
H	-2.554595	-1.193935	2.272778
H	1.429758	-2.040241	0.395907
H	1.071093	-1.550393	-1.254890
H	-3.147244	1.492841	0.095331
H	-3.684102	0.498926	-1.250237
H	-5.594022	0.959913	0.256152
H	-5.231785	-0.760703	0.289050
H	-4.739460	0.274134	1.627851
H	0.947425	0.402325	2.510391
H	2.313938	3.036016	-1.419060
H	2.442200	2.307521	2.804318
H	-0.174995	-3.874616	1.445019
H	-2.211516	-4.701241	-2.070506

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	1.730851
Cl2	C20	1.727867
O3	C9	1.423396
O3	C8	1.396044
O4	C10	1.416718
O4	C8	1.398189
N5	C19	1.336622
N5	C11	1.438377
N5	N6	1.335166
N6	C21	1.308104
N7	C19	1.310766
N7	C21	1.348972
C8	C12	1.526133
C8	C11	1.535590
C9	C10	1.518559
C9	H22	1.098726
C9	C13	1.513531
C10	H23	1.097780
C10	H24	1.089231
C11	H26	1.087984
C11	H25	1.090494
C12	C16	1.391407
C12	C15	1.394183
C13	H27	1.093845
C13	H28	1.092661
C13	C14	1.522190
C14	H29	1.090003
C14	H31	1.091935
C14	H30	1.091727
C15	C17	1.387003
C16	C18	1.384756
C16	H32	1.080833
C17	C20	1.383667
C17	H33	1.081279
C18	C20	1.383121
C18	H34	1.081031
C19	H35	1.078705
C21	H36	1.079215

Solvation input


CPCM Dielectric	-0.02404792Eh
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	-1777.72764127	Eh
Nuclear Repulsion	2017.94796474	Eh
Electronic Energy	-3795.67560601	Eh
One Electron Energy	-6449.54504652	Eh
Two Electron Energy	2653.86944051	Eh
Potential Energy	-3550.52117840	Eh
Kinetic Energy	1772.79353713	Eh
Virial Ratio	2.00278324
Dispersion correction	-0.019976656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.20887	28.14810	-0.06077
y	-12.70547	13.50966	0.80420
z	9.19525	-7.61099	1.58426
μ [Debye]			4.51861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72764127	Eh
Final Single Point Energy	-1777.74761792
CPCM Dielectric	-0.02404792	Eh
Nuclear Repulsion	2017.94796474	Eh
Dispersion correction	-0.019976656	Eh

Report data

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