etaconazole_RR_CONF45_octanol

Title:	etaconazole_RR_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209598
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_CONF45_octanol
Cl	1.807766	-0.254026	1.997640
Cl	2.919023	4.536444	-0.051242
O	-1.447982	-0.376003	-1.128891
O	-0.858421	-0.881846	0.977235
N	-0.163656	-2.937116	-0.807765
N	-0.951173	-3.357533	-1.799667
N	-1.009745	-4.799655	-0.087841
C	-0.352034	-0.542826	-0.282799
C	-2.635577	-0.254022	-0.352457
C	-2.264088	-1.052389	0.887294
C	0.518794	-1.673168	-0.856057
C	0.483049	0.730492	-0.187661
C	-3.007073	1.196147	-0.076300
C	-4.387442	1.318167	0.552251
C	1.455013	0.937200	0.790342
C	0.312997	1.733406	-1.136975
C	2.205387	2.102573	0.840461
C	1.048519	2.906002	-1.111420
C	-0.214265	-3.801599	0.209308
C	1.989242	3.081762	-0.112728
C	-1.432470	-4.478017	-1.327024
H	-3.437011	-0.737803	-0.916121
H	-2.719640	-0.676271	1.804427
H	-2.528939	-2.109919	0.786513
H	1.448461	-1.763177	-0.297105
H	0.778834	-1.453503	-1.890600
H	-2.260577	1.661937	0.573928
H	-2.990436	1.747279	-1.019841
H	-5.160573	0.906091	-0.098957
H	-4.452051	0.798838	1.510061
H	-4.636904	2.363161	0.736709
H	-0.416920	1.602717	-1.922931
H	2.947588	2.239442	1.614552
H	0.883942	3.666551	-1.861895
H	0.340746	-3.666292	1.124179
H	-2.109763	-5.092958	-1.899176

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	1.732346
Cl2	C20	1.727534
O3	C9	1.424118
O3	C8	1.394562
O4	C10	1.418828
O4	C8	1.399660
N5	C11	1.437232
N5	C19	1.335788
N5	N6	1.334467
N6	C21	1.307869
N7	C21	1.348229
N7	C19	1.310420
C8	C11	1.537738
C8	C12	1.525698
C9	C13	1.522256
C9	C10	1.520650
C9	H22	1.092729
C10	H24	1.094839
C10	H23	1.090929
C11	H26	1.089106
C11	H25	1.088490
C12	C15	1.394250
C12	C16	1.391385
C13	C14	1.521639
C13	H27	1.094081
C13	H28	1.092837
C14	H29	1.091609
C14	H30	1.091456
C14	H31	1.090077
C15	C17	1.386963
C16	C18	1.384423
C16	H32	1.080549
C17	C20	1.383510
C17	H33	1.081116
C18	C20	1.383198
C18	H34	1.081080
C19	H35	1.078580
C21	H36	1.078998

Solvation input


CPCM Dielectric	-0.02327340Eh
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	-1777.72573956	Eh
Nuclear Repulsion	2027.87390412	Eh
Electronic Energy	-3805.59964368	Eh
One Electron Energy	-6469.18158349	Eh
Two Electron Energy	2663.58193981	Eh
Potential Energy	-3550.53243187	Eh
Kinetic Energy	1772.80669231	Eh
Virial Ratio	2.00277472
Dispersion correction	-0.020706087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.23452	28.76655	-0.46797
y	-6.38823	7.70656	1.31833
z	-4.31442	4.34419	0.02977
μ [Debye]			3.55659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72573956	Eh
Final Single Point Energy	-1777.74644565
CPCM Dielectric	-0.0232734	Eh
Nuclear Repulsion	2027.87390412	Eh
Dispersion correction	-0.020706087	Eh

Report data

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