etaconazole_RS_CONF16_octanol

Title:	etaconazole_RS_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209423
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_CONF16_octanol
Cl	0.264504	-0.407974	-2.662795
Cl	4.458848	-1.902770	0.259046
O	-2.058969	-0.555308	-0.804981
O	-1.752768	0.084198	1.333248
N	-0.274686	2.425462	0.303977
N	0.944399	2.653464	-0.187926
N	0.762678	3.499120	1.876409
C	-1.215229	0.167432	0.041777
C	-3.000476	-1.281832	-0.019641
C	-3.068180	-0.434318	1.236497
C	-1.233114	1.634005	-0.423191
C	0.200463	-0.394283	0.071533
C	-4.303851	-1.421826	-0.774621
C	-5.351574	-2.166901	0.039547
C	0.931313	-0.656932	-1.085141
C	0.840024	-0.609737	1.288322
C	2.235304	-1.125305	-1.037486
C	2.143477	-1.069714	1.366187
C	-0.367650	2.926955	1.537580
C	2.831539	-1.325789	0.194439
C	1.528710	3.300917	0.785557
H	-2.597680	-2.275982	0.217065
H	-3.806958	0.372021	1.144235
H	-3.284617	-1.002233	2.140758
H	-2.232035	2.046003	-0.271217
H	-0.998878	1.719430	-1.481414
H	-4.119997	-1.956586	-1.709444
H	-4.673880	-0.428416	-1.043329
H	-5.003836	-3.159556	0.330750
H	-5.622031	-1.630031	0.950891
H	-6.266449	-2.298188	-0.538554
H	0.315519	-0.415185	2.212245
H	2.776171	-1.325797	-1.951703
H	2.607289	-1.223271	2.330523
H	-1.263154	2.861855	2.134778
H	2.546746	3.649276	0.705725

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	1.730782
Cl2	C20	1.727778
O3	C9	1.425143
O3	C8	1.396871
O4	C10	1.417226
O4	C8	1.401347
N5	C11	1.440056
N5	C19	1.334883
N5	N6	1.334212
N6	C21	1.307013
N7	C21	1.347608
N7	C19	1.311419
C8	C11	1.538620
C8	C12	1.523349
C9	C10	1.516821
C9	C13	1.512739
C9	H22	1.098457
C10	H23	1.097492
C10	H24	1.089523
C11	H25	1.091184
C11	H26	1.087198
C12	C15	1.393205
C12	C16	1.391414
C13	C14	1.521752
C13	H28	1.093613
C13	H27	1.092550
C14	H30	1.091753
C14	H29	1.091368
C14	H31	1.090153
C15	C17	1.386375
C16	C18	1.384425
C16	H32	1.080088
C17	C20	1.383231
C17	H33	1.080984
C18	C20	1.382750
C18	H34	1.081039
C19	H35	1.078337
C21	H36	1.078946

Solvation input


CPCM Dielectric	-0.02434537Eh
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	-1777.72675084	Eh
Nuclear Repulsion	2040.06734918	Eh
Electronic Energy	-3817.79410002	Eh
One Electron Energy	-6494.20229398	Eh
Two Electron Energy	2676.40819397	Eh
Potential Energy	-3550.54441092	Eh
Kinetic Energy	1772.81766008	Eh
Virial Ratio	2.00276909
Dispersion correction	-0.020426283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.07859	33.43024	-2.64835
y	-1.47475	0.49542	-0.97934
z	8.26937	-7.79503	0.47433
μ [Debye]			7.27765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72675084	Eh
Final Single Point Energy	-1777.74717712
CPCM Dielectric	-0.02434537	Eh
Nuclear Repulsion	2040.06734918	Eh
Dispersion correction	-0.020426283	Eh

Report data

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