etaconazole_RS_CONF27_octanol

Title:	etaconazole_RS_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209414
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_CONF27_octanol
Cl	0.686674	-0.114087	2.150076
Cl	4.202310	-2.212106	-1.236527
O	-2.094134	-0.161331	-1.395453
O	-1.861663	0.028817	0.801876
N	-0.296649	2.484950	0.362993
N	1.010457	2.636701	0.138381
N	0.458546	3.461672	2.145065
C	-1.233949	0.317789	-0.400732
C	-2.861488	-1.240940	-0.857120
C	-2.457021	-1.243263	0.624159
C	-1.156583	1.835557	-0.588770
C	0.139946	-0.347259	-0.533077
C	-4.336264	-0.983456	-1.107325
C	-5.198415	-2.181442	-0.740609
C	1.034766	-0.556952	0.514571
C	0.557448	-0.727991	-1.806949
C	2.279704	-1.135231	0.304142
C	1.795326	-1.296712	-2.046217
C	-0.610661	2.976433	1.564922
C	2.649617	-1.498780	-0.976790
C	1.421411	3.224430	1.232025
H	-2.559835	-2.175448	-1.342161
H	-3.300896	-1.326107	1.309312
H	-1.750937	-2.048555	0.852434
H	-2.160033	2.251143	-0.491732
H	-0.791754	2.064294	-1.589132
H	-4.477796	-0.747063	-2.165109
H	-4.652021	-0.102071	-0.540650
H	-5.118015	-2.440140	0.316983
H	-6.250108	-1.977748	-0.942255
H	-4.919453	-3.065150	-1.317471
H	-0.104352	-0.577847	-2.648675
H	2.951391	-1.292411	1.136538
H	2.080773	-1.577054	-3.050508
H	-1.614007	2.965552	1.960680
H	2.455010	3.499194	1.375148

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	1.729790
Cl2	C20	1.728338
O3	C9	1.429752
O3	C8	1.399623
O4	C10	1.415705
O4	C8	1.387010
N5	C11	1.437724
N5	C19	1.335961
N5	N6	1.334918
N6	C21	1.307810
N7	C21	1.347974
N7	C19	1.309667
C8	C12	1.532120
C8	C11	1.531327
C9	C10	1.535509
C9	C13	1.517849
C9	H22	1.095246
C10	H24	1.095061
C10	H23	1.090148
C11	H25	1.090431
C11	H26	1.089103
C12	C15	1.393643
C12	C16	1.393562
C13	C14	1.520840
C13	H28	1.094378
C13	H27	1.093078
C14	H29	1.091737
C14	H31	1.091572
C14	H30	1.090051
C15	C17	1.388725
C16	C18	1.383125
C16	H32	1.081215
C17	C20	1.381952
C17	H33	1.081088
C18	C20	1.383589
C18	H34	1.081051
C19	H35	1.078632
C21	H36	1.079030

Solvation input


CPCM Dielectric	-0.02454681Eh
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	-1777.72444158	Eh
Nuclear Repulsion	2058.30202732	Eh
Electronic Energy	-3836.02646891	Eh
One Electron Energy	-6530.72990964	Eh
Two Electron Energy	2694.70344073	Eh
Potential Energy	-3550.53148657	Eh
Kinetic Energy	1772.80704498	Eh
Virial Ratio	2.00277379
Dispersion correction	-0.020871046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.96547	32.75759	-2.20789
y	-2.79263	1.53467	-1.25796
z	-7.73809	6.56926	-1.16884
μ [Debye]			7.10950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72444158	Eh
Final Single Point Energy	-1777.74531263
CPCM Dielectric	-0.02454681	Eh
Nuclear Repulsion	2058.30202732	Eh
Dispersion correction	-0.020871046	Eh

Report data

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