etaconazole_RS_CONF18_octanol

Title:	etaconazole_RS_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209421
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_CONF18_octanol
Cl	1.217162	-0.830938	2.410926
Cl	4.201476	-3.459807	-1.130021
O	-1.107280	0.539647	-1.212248
O	-1.238818	-0.091789	0.921093
N	-0.829489	2.702496	0.575471
N	-1.194588	3.543820	-0.393980
N	-2.474969	3.835859	1.418810
C	-0.354376	0.371782	-0.047880
C	-2.341482	-0.171339	-1.098233
C	-2.180298	-0.896776	0.236476
C	0.210466	1.730135	0.378805
C	0.790887	-0.613621	-0.287242
C	-3.510492	0.797648	-1.147762
C	-4.846827	0.078170	-1.247502
C	1.536926	-1.182007	0.745012
C	1.146704	-0.953652	-1.589080
C	2.584137	-2.056418	0.494949
C	2.185613	-1.825259	-1.867622
C	-1.604908	2.882668	1.648454
C	2.897731	-2.371776	-0.815183
C	-2.179128	4.205677	0.155852
H	-2.414814	-0.883484	-1.926314
H	-3.093600	-0.941770	0.829420
H	-1.806583	-1.917967	0.103511
H	0.886953	2.104739	-0.387387
H	0.782359	1.632529	1.299957
H	-3.385241	1.455399	-2.011101
H	-3.496707	1.437586	-0.260458
H	-4.904977	-0.537679	-2.147078
H	-5.029780	-0.573366	-0.390663
H	-5.668796	0.793212	-1.286862
H	0.597232	-0.527368	-2.416308
H	3.144756	-2.483117	1.315016
H	2.430392	-2.069912	-2.891859
H	-1.494115	2.316170	2.559459
H	-2.703191	4.988756	-0.370039

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	1.732272
Cl2	C20	1.727045
O3	C9	1.428900
O3	C8	1.396709
O4	C10	1.415305
O4	C8	1.391418
N5	C11	1.437244
N5	C19	1.336050
N5	N6	1.334526
N6	C21	1.307551
N7	C21	1.348833
N7	C19	1.310845
C8	C11	1.531741
C8	C12	1.529686
C9	C10	1.527641
C9	C13	1.519202
C9	H22	1.094644
C10	H24	1.095524
C10	H23	1.089829
C11	H26	1.088627
C11	H25	1.088583
C12	C15	1.394699
C12	C16	1.391765
C13	C14	1.520983
C13	H28	1.094084
C13	H27	1.092556
C14	H30	1.091853
C14	H29	1.091736
C14	H31	1.090168
C15	C17	1.387003
C16	C18	1.384419
C16	H32	1.080714
C17	C20	1.383560
C17	H33	1.081145
C18	C20	1.383265
C18	H34	1.081126
C19	H35	1.078483
C21	H36	1.079081

Solvation input


CPCM Dielectric	-0.02351872Eh
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	-1777.72755791	Eh
Nuclear Repulsion	2022.20073356	Eh
Electronic Energy	-3799.92829147	Eh
One Electron Energy	-6457.86244938	Eh
Two Electron Energy	2657.93415791	Eh
Potential Energy	-3550.53110627	Eh
Kinetic Energy	1772.80354836	Eh
Virial Ratio	2.00277753
Dispersion correction	-0.020670823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.77200	31.77219	0.00019
y	10.28230	-11.77015	-1.48786
z	-9.26421	8.72427	-0.53994
μ [Debye]			4.02316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72755791	Eh
Final Single Point Energy	-1777.74822873
CPCM Dielectric	-0.02351872	Eh
Nuclear Repulsion	2022.20073356	Eh
Dispersion correction	-0.020670823	Eh

Report data

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