etaconazole_RS_CONF95_octanol

Title:	etaconazole_RS_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209363
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_CONF95_octanol
Cl	1.638646	-0.424707	2.250793
Cl	3.974283	-3.579819	-1.351065
O	-1.397609	0.321945	-0.996605
O	-1.069428	0.065360	1.183735
N	-0.832782	2.742842	0.431259
N	-0.989759	3.099997	1.706940
N	-2.532811	4.089254	0.421214
C	-0.416040	0.361193	-0.004825
C	-2.448906	-0.551497	-0.578935
C	-2.054578	-0.897499	0.862841
C	0.159199	1.778014	0.041647
C	0.699552	-0.640735	-0.310851
C	-3.786957	0.148891	-0.707303
C	-4.104959	0.592621	-2.125905
C	1.643584	-1.042746	0.633372
C	0.820261	-1.167472	-1.593309
C	2.649685	-1.945816	0.323417
C	1.816050	-2.067931	-1.931917
C	-1.761422	3.335161	-0.323687
C	2.723076	-2.453856	-0.961507
C	-2.014802	3.909047	1.652928
H	-2.441406	-1.448955	-1.207293
H	-2.878383	-0.797206	1.570096
H	-1.656840	-1.914789	0.941082
H	0.544671	2.034935	-0.945058
H	0.986853	1.845154	0.744826
H	-3.819499	1.003123	-0.023880
H	-4.555788	-0.549503	-0.364335
H	-4.122335	-0.254329	-2.814546
H	-5.084244	1.069449	-2.171869
H	-3.377440	1.310989	-2.503409
H	0.118143	-0.868621	-2.358896
H	3.364710	-2.244314	1.077332
H	1.876145	-2.458020	-2.938238
H	-1.826844	3.200699	-1.391269
H	-2.404374	4.392673	2.535231

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	1.731487
Cl2	C20	1.727735
O3	C9	1.429187
O3	C8	1.395939
O4	C10	1.414422
O4	C8	1.388203
N5	C11	1.437608
N5	C19	1.335349
N5	N6	1.334003
N6	C21	1.306978
N7	C21	1.348305
N7	C19	1.310944
C8	C12	1.530378
C8	C11	1.529850
C9	C10	1.534252
C9	C13	1.515718
C9	H22	1.095592
C10	H24	1.095078
C10	H23	1.090377
C11	H25	1.090038
C11	H26	1.088108
C12	C15	1.394405
C12	C16	1.391661
C13	C14	1.520018
C13	H27	1.094458
C13	H28	1.093838
C14	H29	1.091720
C14	H30	1.090173
C14	H31	1.089883
C15	C17	1.387028
C16	C18	1.384586
C16	H32	1.080928
C17	C20	1.383662
C17	H33	1.081087
C18	C20	1.383232
C18	H34	1.080955
C19	H35	1.078003
C21	H36	1.078943

Solvation input


CPCM Dielectric	-0.02527713Eh
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	-1777.72734211	Eh
Nuclear Repulsion	2026.79375922	Eh
Electronic Energy	-3804.52110133	Eh
One Electron Energy	-6467.16171346	Eh
Two Electron Energy	2662.64061212	Eh
Potential Energy	-3550.54072909	Eh
Kinetic Energy	1772.81338698	Eh
Virial Ratio	2.00277184
Dispersion correction	-0.020680180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.31017	31.12293	-0.18724
y	9.49014	-10.98422	-1.49408
z	-10.44835	8.91300	-1.53535
μ [Debye]			5.46613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72734211	Eh
Final Single Point Energy	-1777.74802229
CPCM Dielectric	-0.02527713	Eh
Nuclear Repulsion	2026.79375922	Eh
Dispersion correction	-0.020680180	Eh

Report data

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