etaconazole_RR_CONF44_octanol

Title:	etaconazole_RR_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209599
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_CONF44_octanol
Cl	0.416622	0.998857	-2.366539
Cl	3.193531	4.294088	0.766008
O	-1.309765	-0.510448	-0.538200
O	-0.593480	-1.127234	1.483459
N	-0.061247	-3.056269	-0.493963
N	-0.021064	-3.990226	0.458224
N	-1.466658	-4.571953	-1.149350
C	-0.159219	-0.712831	0.227991
C	-2.450366	-0.420749	0.313427
C	-1.840498	-0.497323	1.710723
C	0.686916	-1.833657	-0.382634
C	0.673449	0.566177	0.324825
C	-3.237540	0.845483	0.044353
C	-4.494313	0.915701	0.899999
C	0.968704	1.377907	-0.769287
C	1.208620	0.938315	1.554629
C	1.741401	2.523063	-0.642802
C	1.979887	2.077179	1.710772
C	-0.931189	-3.412171	-1.442967
C	2.236018	2.865305	0.603153
C	-0.875063	-4.878869	0.022546
H	-3.085806	-1.294159	0.124505
H	-1.706869	0.499612	2.150221
H	-2.415407	-1.107159	2.405808
H	1.561536	-2.022788	0.237758
H	1.041695	-1.543700	-1.370337
H	-2.603113	1.716485	0.233359
H	-3.513382	0.878094	-1.012232
H	-5.147861	0.060059	0.719880
H	-4.265532	0.937300	1.967513
H	-5.066233	1.816246	0.676230
H	1.020150	0.324670	2.424648
H	1.952896	3.135499	-1.508376
H	2.372190	2.338262	2.683718
H	-1.129346	-2.811458	-2.316365
H	-1.076412	-5.788666	0.566749

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	1.731961
Cl2	C20	1.727650
O3	C9	1.426284
O3	C8	1.397055
O4	C10	1.415447
O4	C8	1.391586
N5	C11	1.437679
N5	C19	1.335692
N5	N6	1.334373
N6	C21	1.307217
N7	C21	1.348155
N7	C19	1.310737
C8	C11	1.531358
C8	C12	1.529240
C9	C10	1.526512
C9	C13	1.515054
C9	H22	1.096504
C10	H23	1.097677
C10	H24	1.088836
C11	H25	1.088860
C11	H26	1.088807
C12	C15	1.393974
C12	C16	1.391874
C13	C14	1.522018
C13	H27	1.094013
C13	H28	1.092485
C14	H30	1.091968
C14	H29	1.091646
C14	H31	1.090021
C15	C17	1.387242
C16	C18	1.384285
C16	H32	1.081210
C17	C20	1.383539
C17	H33	1.081215
C18	C20	1.383317
C18	H34	1.081060
C19	H35	1.078400
C21	H36	1.079087

Solvation input


CPCM Dielectric	-0.02358570Eh
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	-1777.72765205	Eh
Nuclear Repulsion	2020.55872171	Eh
Electronic Energy	-3798.28637376	Eh
One Electron Energy	-6454.47245849	Eh
Two Electron Energy	2656.18608473	Eh
Potential Energy	-3550.53576263	Eh
Kinetic Energy	1772.80811058	Eh
Virial Ratio	2.00277500
Dispersion correction	-0.020072227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.56723	25.26180	-0.30543
y	-9.87971	11.37031	1.49061
z	9.64629	-8.98660	0.65969
μ [Debye]			4.21539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72765205	Eh
Final Single Point Energy	-1777.74772427
CPCM Dielectric	-0.0235857	Eh
Nuclear Repulsion	2020.55872171	Eh
Dispersion correction	-0.020072227	Eh

Report data

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