etaconazole_RS_CONF31_octanol

Title:	etaconazole_RS_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209409
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_CONF31_octanol
Cl	0.919662	-1.356179	2.574178
Cl	4.456674	-1.393648	-1.409958
O	-1.991947	-0.035707	-0.620040
O	-1.717134	-1.322753	1.206301
N	-0.580420	2.127939	0.636311
N	0.706189	2.444809	0.796540
N	-0.234350	3.755199	-0.754755
C	-1.164307	-0.260990	0.486271
C	-3.099922	-0.935573	-0.588222
C	-3.087126	-1.407736	0.854861
C	-1.166899	1.019326	1.344347
C	0.243933	-0.610940	0.030174
C	-4.371409	-0.233355	-1.009555
C	-4.349538	0.257071	-2.447989
C	1.234611	-1.070680	0.895102
C	0.604193	-0.405988	-1.297310
C	2.527720	-1.318628	0.461825
C	1.887534	-0.644620	-1.758356
C	-1.126888	2.910980	-0.296841
C	2.842664	-1.098162	-0.867282
C	0.868513	3.422790	-0.055358
H	-2.897669	-1.775762	-1.264913
H	-3.706875	-0.770430	1.498925
H	-3.416308	-2.440001	0.974053
H	-0.604667	0.879387	2.263918
H	-2.192098	1.273963	1.615994
H	-4.567972	0.599142	-0.327978
H	-5.194239	-0.942104	-0.878316
H	-4.158940	-0.561054	-3.144777
H	-5.307864	0.701310	-2.718561
H	-3.582011	1.015322	-2.607689
H	-0.133005	-0.045751	-2.000086
H	3.275780	-1.677136	1.155140
H	2.130731	-0.472192	-2.797448
H	-2.160860	2.840881	-0.593223
H	1.817105	3.923179	-0.171723

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	1.732050
Cl2	C20	1.728247
O3	C9	1.427718
O3	C8	1.399880
O4	C10	1.416902
O4	C8	1.396926
N5	C11	1.440241
N5	C19	1.335123
N5	N6	1.334707
N6	C21	1.307106
N7	C21	1.347575
N7	C19	1.311112
C8	C11	1.541269
C8	C12	1.521062
C9	C10	1.518417
C9	C13	1.512386
C9	H22	1.097604
C10	H23	1.097755
C10	H24	1.090018
C11	H26	1.090718
C11	H25	1.086876
C12	C15	1.393163
C12	C16	1.390686
C13	C14	1.519897
C13	H28	1.093891
C13	H27	1.093726
C14	H29	1.091407
C14	H31	1.090663
C14	H30	1.090388
C15	C17	1.386123
C16	C18	1.384367
C16	H32	1.080336
C17	C20	1.383590
C17	H33	1.081114
C18	C20	1.382746
C18	H34	1.081013
C19	H35	1.077893
C21	H36	1.078776

Solvation input


CPCM Dielectric	-0.02435679Eh
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	-1777.72569474	Eh
Nuclear Repulsion	2046.71750889	Eh
Electronic Energy	-3824.44320363	Eh
One Electron Energy	-6507.40565348	Eh
Two Electron Energy	2682.96244985	Eh
Potential Energy	-3550.54069465	Eh
Kinetic Energy	1772.81499991	Eh
Virial Ratio	2.00277000
Dispersion correction	-0.020760031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.10142	33.46502	-2.63640
y	6.26551	-7.23528	-0.96977
z	-9.99270	9.89454	-0.09815
μ [Debye]			7.14452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72569474	Eh
Final Single Point Energy	-1777.74645477
CPCM Dielectric	-0.02435679	Eh
Nuclear Repulsion	2046.71750889	Eh
Dispersion correction	-0.020760031	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License