etaconazole_RS_CONF23_octanol

Title:	etaconazole_RS_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437804
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF23_octanol
Cl	0.237503	-0.723378	-2.626385
Cl	4.482760	-1.700165	0.441713
O	-2.088692	-0.742685	-0.789075
O	-1.877822	0.059249	1.276411
N	-0.398244	2.359401	0.119340
N	0.804152	2.592451	-0.410917
N	0.630454	3.570003	1.595115
C	-1.286987	0.066211	0.013002
C	-2.787861	-1.677796	0.031170
C	-2.425846	-1.236239	1.454622
C	-1.345951	1.495748	-0.536213
C	0.154707	-0.438477	0.091017
C	-4.271022	-1.648839	-0.294858
C	-4.945969	-0.298719	-0.110823
C	0.903758	-0.788202	-1.029627
C	0.800291	-0.481647	1.323020
C	2.229824	-1.180865	-0.931910
C	2.123110	-0.868286	1.452451
C	-0.486730	2.942529	1.317615
C	2.827956	-1.217226	0.315013
C	1.383302	3.324087	0.504606
H	-2.399838	-2.682741	-0.161734
H	-3.285061	-1.159330	2.121254
H	-1.699536	-1.915442	1.912757
H	-2.352724	1.890696	-0.397348
H	-1.122705	1.506210	-1.600059
H	-4.754805	-2.398906	0.337408
H	-4.410110	-1.991604	-1.323743
H	-4.855017	0.080253	0.908385
H	-4.539639	0.454788	-0.786205
H	-6.012499	-0.379262	-0.324918
H	0.263590	-0.199012	2.217700
H	2.786468	-1.447967	-1.819194
H	2.589425	-0.889276	2.427528
H	-1.368897	2.889143	1.935406
H	2.387645	3.697751	0.381343

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	1.731397
Cl2	C20	1.728485
O3	C9	1.426910
O3	C8	1.392972
O4	C8	1.394753
O4	C10	1.417878
N5	N6	1.334631
N5	C19	1.335564
N5	C11	1.440068
N6	C21	1.307245
N7	C21	1.347763
N7	C19	1.311042
C8	C11	1.532544
C8	C12	1.529470
C9	C10	1.533702
C9	H22	1.094389
C9	C13	1.518848
C10	H24	1.094866
C10	H23	1.090213
C11	H26	1.087068
C11	H25	1.090348
C12	C16	1.391572
C12	C15	1.392562
C13	H28	1.093361
C13	H27	1.093804
C13	C14	1.520607
C14	H31	1.090784
C14	H30	1.090421
C14	H29	1.091181
C15	C17	1.386428
C16	H32	1.080918
C16	C18	1.384230
C17	C20	1.383438
C17	H33	1.080957
C18	C20	1.382871
C18	H34	1.081048
C19	H35	1.078302
C21	H36	1.078667

Solvation input


CPCM Dielectric	-0.02357108Eh
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	-1777.72546427	Eh
Nuclear Repulsion	2065.35477338	Eh
Electronic Energy	-3843.08023765	Eh
One Electron Energy	-6544.66909116	Eh
Two Electron Energy	2701.58885351	Eh
Potential Energy	-3550.53885009	Eh
Kinetic Energy	1772.81338582	Eh
Virial Ratio	2.00277078
Dispersion correction	-0.021612811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.51546	31.42574	-2.08972
y	1.04763	-2.41680	-1.36917
z	8.49482	-7.80278	0.69204
μ [Debye]			6.58933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72546427	Eh
Final Single Point Energy	-1777.74707708
CPCM Dielectric	-0.02357108	Eh
Nuclear Repulsion	2065.35477338	Eh
Dispersion correction	-0.021612811	Eh

Report data

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