etaconazole_RR_CONF83_octanol

Title:	etaconazole_RR_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209572
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_CONF83_octanol
Cl	0.642425	0.056068	3.029448
Cl	4.148216	2.600799	-0.069605
O	-1.886673	-0.013751	-0.682568
O	-1.905346	0.141085	1.562129
N	-0.215942	-2.322210	-0.555769
N	-0.897657	-2.739083	-1.624322
N	1.305308	-2.884003	-1.996927
C	-1.139745	-0.271545	0.459514
C	-3.255997	0.070824	-0.307788
C	-3.143056	0.650629	1.090475
C	-0.886706	-1.788864	0.600365
C	0.174018	0.489836	0.365859
C	-4.016170	0.923434	-1.297787
C	-4.080359	0.317749	-2.691294
C	1.030344	0.659995	1.452821
C	0.596701	0.991915	-0.861964
C	2.248997	1.311044	1.329246
C	1.809661	1.641419	-1.013771
C	1.096347	-2.408542	-0.794211
C	2.627933	1.796387	0.090568
C	0.052602	-3.067504	-2.460045
H	-3.697824	-0.934660	-0.271774
H	-3.127255	1.746513	1.071706
H	-3.943730	0.323901	1.754362
H	-1.835191	-2.313336	0.714998
H	-0.288009	-2.003523	1.484252
H	-5.029161	1.055287	-0.907660
H	-3.565309	1.919176	-1.334731
H	-4.649261	0.958670	-3.365456
H	-3.087165	0.187166	-3.121529
H	-4.567260	-0.659118	-2.678730
H	-0.033136	0.873496	-1.731735
H	2.890678	1.433153	2.190705
H	2.106608	2.015901	-1.983411
H	1.847371	-2.129318	-0.071336
H	-0.163739	-3.463667	-3.440194

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	1.732328
Cl2	C20	1.727424
O3	C9	1.422203
O3	C8	1.388780
O4	C10	1.419161
O4	C8	1.404339
N5	C11	1.439107
N5	C19	1.336567
N5	N6	1.334288
N6	C21	1.307396
N7	C21	1.348118
N7	C19	1.310059
C8	C11	1.544709
C8	C12	1.521330
C9	C10	1.517916
C9	C13	1.511590
C9	H22	1.098866
C10	H23	1.096159
C10	H24	1.090218
C11	H25	1.089879
C11	H26	1.088932
C12	C15	1.394179
C12	C16	1.392226
C13	C14	1.520801
C13	H28	1.093683
C13	H27	1.093497
C14	H31	1.091558
C14	H29	1.090378
C14	H30	1.090224
C15	C17	1.387174
C16	C18	1.384259
C16	H32	1.080379
C17	C20	1.383284
C17	H33	1.081100
C18	C20	1.383166
C18	H34	1.081025
C19	H35	1.079144
C21	H36	1.079092

Solvation input


CPCM Dielectric	-0.02247877Eh
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	-1777.72481571	Eh
Nuclear Repulsion	2042.43439043	Eh
Electronic Energy	-3820.15920614	Eh
One Electron Energy	-6498.55060769	Eh
Two Electron Energy	2678.39140155	Eh
Potential Energy	-3550.53417261	Eh
Kinetic Energy	1772.80935691	Eh
Virial Ratio	2.00277269
Dispersion correction	-0.020538759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.01208	30.34580	-1.66628
y	-4.52867	5.19533	0.66666
z	-14.95800	15.56362	0.60562
μ [Debye]			4.81447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72481571	Eh
Final Single Point Energy	-1777.74535446
CPCM Dielectric	-0.02247877	Eh
Nuclear Repulsion	2042.43439043	Eh
Dispersion correction	-0.020538759	Eh

Report data

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