etaconazole_RS_CONF36_octanol

Title:	etaconazole_RS_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209406
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_CONF36_octanol
Cl	1.556537	-0.445638	2.234863
Cl	4.080004	-3.535421	-1.297273
O	-1.284109	0.405503	-1.169344
O	-1.090518	-0.000071	1.032614
N	-0.773950	2.719274	0.503799
N	-1.615283	3.346083	-0.321924
N	-2.098267	3.836367	1.809534
C	-0.376564	0.374413	-0.113843
C	-2.472036	-0.281543	-0.790472
C	-2.470180	-0.081904	0.714708
C	0.214644	1.786570	0.034435
C	0.744604	-0.626649	-0.373591
C	-3.658941	0.309942	-1.518791
C	-4.966648	-0.345132	-1.098989
C	1.644920	-1.037573	0.608678
C	0.921640	-1.141563	-1.653652
C	2.669877	-1.930245	0.334778
C	1.934976	-2.036166	-1.955119
C	-1.080132	3.012221	1.770699
C	2.802983	-2.424446	-0.950889
C	-2.386032	4.007080	0.503270
H	-2.378831	-1.349444	-1.031651
H	-2.996661	0.835768	1.004865
H	-2.907232	-0.916873	1.262312
H	0.599796	2.128949	-0.925308
H	1.044520	1.790146	0.738758
H	-3.516602	0.183942	-2.594861
H	-3.695422	1.385536	-1.326658
H	-4.945660	-1.425056	-1.256064
H	-5.195031	-0.167929	-0.046350
H	-5.799207	0.052766	-1.678991
H	0.252407	-0.838488	-2.446406
H	3.352380	-2.232762	1.116724
H	2.040421	-2.417651	-2.961077
H	-0.536016	2.617117	2.614084
H	-3.184551	4.641739	0.151211

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	1.732823
Cl2	C20	1.727724
O3	C9	1.423639
O3	C8	1.392367
O4	C10	1.418178
O4	C8	1.401546
N5	C11	1.437900
N5	C19	1.335890
N5	N6	1.335121
N6	C21	1.308402
N7	C21	1.348435
N7	C19	1.310467
C8	C11	1.538083
C8	C12	1.525324
C9	C10	1.518363
C9	C13	1.512960
C9	H22	1.098757
C10	H23	1.097039
C10	H24	1.089981
C11	H25	1.089345
C11	H26	1.088475
C12	C15	1.394374
C12	C16	1.391055
C13	C14	1.521661
C13	H28	1.093228
C13	H27	1.092732
C14	H30	1.091608
C14	H29	1.091489
C14	H31	1.089899
C15	C17	1.386514
C16	C18	1.384936
C16	H32	1.080827
C17	C20	1.383796
C17	H33	1.081095
C18	C20	1.382995
C18	H34	1.081018
C19	H35	1.078642
C21	H36	1.079060

Solvation input


CPCM Dielectric	-0.02274394Eh
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	-1777.72737208	Eh
Nuclear Repulsion	2018.01089195	Eh
Electronic Energy	-3795.73826403	Eh
One Electron Energy	-6449.55461553	Eh
Two Electron Energy	2653.81635150	Eh
Potential Energy	-3550.52679511	Eh
Kinetic Energy	1772.79942303	Eh
Virial Ratio	2.00277976
Dispersion correction	-0.020383614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.52784	33.38482	-0.14302
y	9.30895	-10.40134	-1.09239
z	-8.08884	7.37032	-0.71852
μ [Debye]			3.34325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72737208	Eh
Final Single Point Energy	-1777.74775569
CPCM Dielectric	-0.02274394	Eh
Nuclear Repulsion	2018.01089195	Eh
Dispersion correction	-0.020383614	Eh

Report data

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