etaconazole_RS_CONF28_octanol

Title:	etaconazole_RS_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209413
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_CONF28_octanol
Cl	0.693420	-0.123836	2.155438
Cl	4.171896	-2.200532	-1.282747
O	-2.115282	-0.113437	-1.366420
O	-1.865360	0.048151	0.827554
N	-0.274109	2.500148	0.391964
N	1.031152	2.633895	0.144884
N	0.526151	3.458062	2.164459
C	-1.243888	0.348740	-0.376003
C	-2.819913	-1.244715	-0.851171
C	-2.461443	-1.223327	0.644766
C	-1.159251	1.867628	-0.548457
C	0.125165	-0.322697	-0.525690
C	-4.299623	-1.094130	-1.149966
C	-5.082421	-2.350508	-0.800489
C	1.026728	-0.550150	0.512254
C	0.530509	-0.690860	-1.807037
C	2.266935	-1.132254	0.285613
C	1.762967	-1.264241	-2.062631
C	-0.560226	2.990462	1.600875
C	2.624544	-1.482920	-1.002360
C	1.469469	3.210124	1.234139
H	-2.439001	-2.156629	-1.324311
H	-3.328861	-1.292187	1.302248
H	-1.768633	-2.028990	0.907880
H	-2.157099	2.289687	-0.425438
H	-0.813764	2.104845	-1.553641
H	-4.424878	-0.874483	-2.213362
H	-4.695859	-0.235528	-0.599318
H	-5.018288	-2.594432	0.261772
H	-6.138919	-2.228001	-1.039214
H	-4.718696	-3.214963	-1.359106
H	-0.136780	-0.526295	-2.641830
H	2.944345	-1.302388	1.110795
H	2.038910	-1.534481	-3.072302
H	-1.556333	2.993258	2.014398
H	2.509320	3.469433	1.359604

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	1.729998
Cl2	C20	1.728549
O3	C9	1.428907
O3	C8	1.397806
O4	C10	1.416115
O4	C8	1.387491
N5	C11	1.438037
N5	C19	1.335566
N5	N6	1.335157
N6	C21	1.307914
N7	C21	1.347894
N7	C19	1.310149
C8	C12	1.532168
C8	C11	1.530988
C9	C10	1.538436
C9	C13	1.517068
C9	H22	1.095693
C10	H24	1.094672
C10	H23	1.090614
C11	H25	1.090398
C11	H26	1.089049
C12	C15	1.393513
C12	C16	1.393448
C13	C14	1.520984
C13	H28	1.094264
C13	H27	1.093044
C14	H29	1.091792
C14	H31	1.091619
C14	H30	1.090039
C15	C17	1.388641
C16	C18	1.383129
C16	H32	1.081312
C17	C20	1.381928
C17	H33	1.081090
C18	C20	1.383586
C18	H34	1.081023
C19	H35	1.078535
C21	H36	1.079015

Solvation input


CPCM Dielectric	-0.02453208Eh
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	-1777.72440007	Eh
Nuclear Repulsion	2059.09921966	Eh
Electronic Energy	-3836.82361972	Eh
One Electron Energy	-6532.31565076	Eh
Two Electron Energy	2695.49203104	Eh
Potential Energy	-3550.53000939	Eh
Kinetic Energy	1772.80560932	Eh
Virial Ratio	2.00277458
Dispersion correction	-0.020883120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.55133	32.36165	-2.18968
y	-3.32948	2.07378	-1.25570
z	-7.79918	6.62351	-1.17567
μ [Debye]			7.07775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72440007	Eh
Final Single Point Energy	-1777.74528318
CPCM Dielectric	-0.02453208	Eh
Nuclear Repulsion	2059.09921966	Eh
Dispersion correction	-0.020883120	Eh

Report data

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