etaconazole_RS_CONF40_octanol

Title:	etaconazole_RS_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209401
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_CONF40_octanol
Cl	0.871790	0.007286	2.167953
Cl	4.157060	-2.198666	-1.377117
O	-2.195807	-0.351910	-1.116119
O	-1.790615	-0.033342	1.040379
N	-0.376274	2.449848	0.351935
N	0.905686	2.632519	0.027140
N	0.461955	3.553285	2.018823
C	-1.276403	0.210358	-0.225229
C	-2.839901	-1.451412	-0.466953
C	-2.344712	-1.334656	0.982415
C	-1.275538	1.717268	-0.497447
C	0.106400	-0.414481	-0.437313
C	-4.342771	-1.326361	-0.619537
C	-4.807042	-1.319896	-2.067507
C	1.094924	-0.527989	0.538566
C	0.426219	-0.865161	-1.716537
C	2.337636	-1.079318	0.255492
C	1.658274	-1.411440	-2.027628
C	-0.624864	2.997511	1.544594
C	2.608517	-1.515595	-1.027428
C	1.368630	3.294870	1.055345
H	-2.497599	-2.388547	-0.919174
H	-3.145000	-1.402972	1.719578
H	-1.595349	-2.097520	1.217955
H	-2.285481	2.098802	-0.343993
H	-0.997612	1.905410	-1.533550
H	-4.684741	-0.422264	-0.105960
H	-4.796124	-2.171514	-0.094441
H	-4.487951	-2.222789	-2.592005
H	-5.895026	-1.276879	-2.125244
H	-4.418059	-0.461785	-2.616062
H	-0.310934	-0.791057	-2.503988
H	3.084169	-1.159755	1.033226
H	1.865624	-1.750107	-3.033048
H	-1.597528	2.976300	2.010173
H	2.398701	3.611094	1.110200

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	1.729512
Cl2	C20	1.728252
O3	C9	1.430097
O3	C8	1.398261
O4	C10	1.415557
O4	C8	1.387648
N5	C11	1.437637
N5	C19	1.335727
N5	N6	1.335021
N6	C21	1.307758
N7	C21	1.348009
N7	C19	1.309562
C8	C12	1.532171
C8	C11	1.531300
C9	C10	1.536070
C9	C13	1.515763
C9	H22	1.095398
C10	H24	1.094982
C10	H23	1.090201
C11	H25	1.090459
C11	H26	1.089105
C12	C15	1.393701
C12	C16	1.393489
C13	C14	1.520594
C13	H27	1.094576
C13	H28	1.093407
C14	H29	1.091848
C14	H30	1.090364
C14	H31	1.090218
C15	C17	1.388678
C16	C18	1.383170
C16	H32	1.081187
C17	C20	1.381882
C17	H33	1.081042
C18	C20	1.383550
C18	H34	1.080999
C19	H35	1.078559
C21	H36	1.078913

Solvation input


CPCM Dielectric	-0.02458170Eh
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	-1777.72474914	Eh
Nuclear Repulsion	2063.03091520	Eh
Electronic Energy	-3840.75566435	Eh
One Electron Energy	-6540.23190779	Eh
Two Electron Energy	2699.47624344	Eh
Potential Energy	-3550.53690800	Eh
Kinetic Energy	1772.81215885	Eh
Virial Ratio	2.00277107
Dispersion correction	-0.020965843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.48264	32.26701	-2.21563
y	-2.05840	0.63925	-1.41915
z	-9.10910	8.18666	-0.92243
μ [Debye]			7.08696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72474914	Eh
Final Single Point Energy	-1777.74571499
CPCM Dielectric	-0.0245817	Eh
Nuclear Repulsion	2063.0309152	Eh
Dispersion correction	-0.020965843	Eh

Report data

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