etaconazole_RR_CONF68_octanol

Title:	etaconazole_RR_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209580
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_CONF68_octanol
Cl	2.075044	-0.306239	1.830147
Cl	2.869656	4.561364	-0.178231
O	-1.512293	-0.384486	-0.904970
O	-0.691991	-0.994850	1.078646
N	-0.233408	-2.931459	-0.892472
N	-0.014753	-3.853600	0.046854
N	-1.661135	-4.506281	-1.322150
C	-0.320886	-0.579865	-0.194673
C	-2.611847	-0.317116	0.005142
C	-1.919801	-0.354612	1.363829
C	0.479046	-1.682261	-0.894475
C	0.496406	0.712419	-0.162450
C	-3.460307	0.913860	-0.238424
C	-4.680927	0.939110	0.670697
C	1.569027	0.909950	0.706803
C	0.201767	1.742249	-1.051122
C	2.300053	2.088828	0.710145
C	0.917353	2.927369	-1.072732
C	-1.221201	-3.330278	-1.698522
C	1.962324	3.091304	-0.181348
C	-0.888083	-4.778979	-0.252069
H	-3.223784	-1.215835	-0.136688
H	-1.757968	0.654546	1.765206
H	-2.452666	-0.942002	2.109915
H	1.439138	-1.845771	-0.410315
H	0.675876	-1.379422	-1.922799
H	-2.857301	1.813024	-0.081345
H	-3.783928	0.926111	-1.282037
H	-5.302481	0.053029	0.528823
H	-4.407140	0.985435	1.726553
H	-5.301272	1.810447	0.460882
H	-0.611848	1.622855	-1.752126
H	3.122144	2.217570	1.400366
H	0.656858	3.706539	-1.775400
H	-1.571931	-2.748314	-2.535871
H	-0.970570	-5.689711	0.320914

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	1.731205
Cl2	C20	1.727524
O3	C9	1.428937
O3	C8	1.400766
O4	C10	1.413772
O4	C8	1.389702
N5	C11	1.438086
N5	C19	1.335855
N5	N6	1.334349
N6	C21	1.307053
N7	C21	1.347979
N7	C19	1.310794
C8	C11	1.531304
C8	C12	1.529380
C9	C10	1.525242
C9	C13	1.514764
C9	H22	1.096485
C10	H23	1.098041
C10	H24	1.088860
C11	H26	1.089910
C11	H25	1.087623
C12	C15	1.394681
C12	C16	1.391797
C13	C14	1.522186
C13	H27	1.093977
C13	H28	1.092707
C14	H30	1.091759
C14	H29	1.091603
C14	H31	1.089990
C15	C17	1.387142
C16	C18	1.384572
C16	H32	1.080570
C17	C20	1.383394
C17	H33	1.081117
C18	C20	1.383259
C18	H34	1.081067
C19	H35	1.078354
C21	H36	1.079142

Solvation input


CPCM Dielectric	-0.02507003Eh
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	-1777.72780793	Eh
Nuclear Repulsion	2016.47045499	Eh
Electronic Energy	-3794.19826292	Eh
One Electron Energy	-6446.41978782	Eh
Two Electron Energy	2652.22152490	Eh
Potential Energy	-3550.53688213	Eh
Kinetic Energy	1772.80907420	Eh
Virial Ratio	2.00277454
Dispersion correction	-0.020062561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.41652	30.54718	-0.86934
y	-5.75400	7.63016	1.87616
z	-3.77836	3.19599	-0.58237
μ [Debye]			5.46036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72780793	Eh
Final Single Point Energy	-1777.74787049
CPCM Dielectric	-0.02507003	Eh
Nuclear Repulsion	2016.47045499	Eh
Dispersion correction	-0.020062561	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License