etaconazole_RS_CONF25_octanol

Title:	etaconazole_RS_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437803
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_CONF25_octanol
Cl	0.570851	-1.318804	2.499112
Cl	4.452446	-1.448949	-1.149201
O	-1.987801	0.166102	-0.908165
O	-1.958287	-1.086007	0.931078
N	-0.500852	2.234655	0.580088
N	0.756724	2.425651	0.984956
N	0.253959	3.820625	-0.691264
C	-1.267954	-0.078380	0.265205
C	-2.732006	-1.004255	-1.255480
C	-2.456593	-1.945541	-0.076838
C	-1.310615	1.183047	1.135543
C	0.169105	-0.479169	-0.073047
C	-4.191454	-0.645905	-1.477327
C	-4.901048	-0.031145	-0.280906
C	1.051425	-1.014885	0.863016
C	0.665423	-0.247545	-1.351775
C	2.364860	-1.320321	0.541712
C	1.973113	-0.539382	-1.701381
C	-0.785340	3.067652	-0.425514
C	2.813840	-1.076776	-0.744420
C	1.168638	3.386118	0.199206
H	-2.328411	-1.428432	-2.180167
H	-3.346326	-2.449032	0.301546
H	-1.719567	-2.711361	-0.340603
H	-0.945633	0.975434	2.138398
H	-2.342716	1.524379	1.217018
H	-4.704807	-1.560106	-1.787902
H	-4.254973	0.035108	-2.330508
H	-4.904448	-0.688592	0.589966
H	-4.451494	0.916939	0.015678
H	-5.943338	0.173337	-0.528082
H	0.018135	0.179321	-2.104528
H	3.026753	-1.736938	1.288309
H	2.323543	-0.345845	-2.705649
H	-1.745664	3.095389	-0.915631
H	2.164871	3.793935	0.273506

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	1.732088
Cl2	C20	1.728407
O3	C8	1.398123
O3	C9	1.429757
O4	C8	1.391136
O4	C10	1.415275
N5	N6	1.334876
N5	C19	1.336433
N5	C11	1.438793
N6	C21	1.307506
N7	C21	1.348470
N7	C19	1.310623
C8	C11	1.533136
C8	C12	1.529766
C9	H22	1.094468
C9	C13	1.519085
C9	C10	1.533319
C10	H24	1.095107
C10	H23	1.090093
C11	H25	1.087213
C11	H26	1.090128
C12	C15	1.393447
C12	C16	1.391088
C13	H27	1.093504
C13	C14	1.520814
C13	H28	1.093495
C14	H30	1.090378
C14	H31	1.090540
C14	H29	1.091177
C15	C17	1.386232
C16	H32	1.080663
C16	C18	1.384719
C17	H33	1.081240
C17	C20	1.383847
C18	H34	1.081116
C18	C20	1.382530
C19	H35	1.078520
C21	H36	1.079034

Solvation input


CPCM Dielectric	-0.02358365Eh
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	-1777.72587988	Eh
Nuclear Repulsion	2065.45076784	Eh
Electronic Energy	-3843.17664772	Eh
One Electron Energy	-6544.82476118	Eh
Two Electron Energy	2701.64811347	Eh
Potential Energy	-3550.52730903	Eh
Kinetic Energy	1772.80142915	Eh
Virial Ratio	2.00277778
Dispersion correction	-0.021736880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.26681	32.20427	-2.06253
y	3.64858	-4.95020	-1.30162
z	-8.46297	7.66869	-0.79427
μ [Debye]			6.51967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72587988	Eh
Final Single Point Energy	-1777.74761676
CPCM Dielectric	-0.02358365	Eh
Nuclear Repulsion	2065.45076784	Eh
Dispersion correction	-0.021736880	Eh

Report data

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