etaconazole_RS_CONF140_water

Title:	etaconazole_RS_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209338
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_CONF140_water
Cl	0.313560	0.905269	-1.912534
Cl	4.465918	-2.071679	-0.455247
O	-1.990911	0.038918	-0.415146
O	-1.870305	-1.300573	1.350221
N	-0.418640	2.040808	1.150740
N	-0.996904	2.985516	0.405362
N	1.201708	3.388709	0.622014
C	-1.198705	-0.269866	0.681587
C	-2.682902	-1.140185	-0.823892
C	-2.420381	-2.118914	0.330315
C	-1.145600	0.908334	1.658956
C	0.213137	-0.724641	0.295455
C	-4.146391	-0.819713	-1.069206
C	-4.882998	-0.236442	0.126479
C	0.943625	-0.251480	-0.793113
C	0.856345	-1.622596	1.146707
C	2.248296	-0.666367	-1.031135
C	2.154293	-2.049432	0.935436
C	0.887633	2.289841	1.259984
C	2.841210	-1.563067	-0.163277
C	0.010945	3.765144	0.118256
H	-2.239327	-1.520355	-1.749498
H	-3.322056	-2.594819	0.715032
H	-1.718237	-2.904979	0.037145
H	-0.663180	0.583421	2.581106
H	-2.159116	1.226753	1.902577
H	-4.628585	-1.746651	-1.390816
H	-4.220274	-0.135359	-1.918132
H	-4.460733	0.718712	0.438057
H	-5.929310	-0.061698	-0.125066
H	-4.872537	-0.903971	0.989445
H	0.330426	-2.004760	2.010449
H	2.790563	-0.284109	-1.884522
H	2.616762	-2.746940	1.619083
H	1.558299	1.665336	1.829203
H	-0.118178	4.653220	-0.479795

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	1.728628
Cl2	C20	1.727313
O3	C9	1.426958
O3	C8	1.387718
O4	C10	1.418617
O4	C8	1.400170
N5	C11	1.438489
N5	N6	1.335085
N5	C19	1.334279
N6	C21	1.306143
N7	C21	1.346622
N7	C19	1.308877
C8	C12	1.532715
C8	C11	1.531739
C9	C10	1.535911
C9	C13	1.518118
C9	H22	1.094548
C10	H24	1.094008
C10	H23	1.089730
C11	H25	1.090256
C11	H26	1.089934
C12	C16	1.394514
C12	C15	1.393727
C13	C14	1.520677
C13	H27	1.093233
C13	H28	1.092920
C14	H31	1.091061
C14	H30	1.090220
C14	H29	1.089820
C15	C17	1.389587
C16	C18	1.382568
C16	H32	1.081060
C17	C20	1.381592
C17	H33	1.080946
C18	C20	1.384043
C18	H34	1.080633
C19	H35	1.078800
C21	H36	1.078433

Solvation input


CPCM Dielectric	-0.03087043Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71465495	Eh
Nuclear Repulsion	2081.86967261	Eh
Electronic Energy	-3859.58432756	Eh
One Electron Energy	-6577.77045386	Eh
Two Electron Energy	2718.18612630	Eh
Potential Energy	-3550.54952294	Eh
Kinetic Energy	1772.83486799	Eh
Virial Ratio	2.00275253
Dispersion correction	-0.021983336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.88953	30.87152	-1.01801
y	-3.95562	1.53875	-2.41687
z	7.55684	-6.62864	0.92820
μ [Debye]			7.07111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71465495	Eh
Final Single Point Energy	-1777.73663828
CPCM Dielectric	-0.03087043	Eh
Nuclear Repulsion	2081.86967261	Eh
Dispersion correction	-0.021983336	Eh

Report data

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