etaconazole_RR_CONF54_water

Title:	etaconazole_RR_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209527
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_RR_CONF54_water
Cl	2.082124	-0.209127	1.886350
Cl	2.681674	4.618423	-0.281956
O	-1.556157	-0.497226	-0.782813
O	-0.671031	-0.970106	1.230467
N	-0.184027	-2.947000	-0.824706
N	-0.075940	-3.838485	0.165301
N	-1.622547	-4.499340	-1.322525
C	-0.350315	-0.607244	-0.082039
C	-2.657079	-0.567158	0.122985
C	-2.045494	-1.309114	1.300296
C	0.494774	-1.679433	-0.791494
C	0.420439	0.708578	-0.086859
C	-3.210451	0.803577	0.472860
C	-3.763961	1.555126	-0.726526
C	1.508434	0.961991	0.747172
C	0.074367	1.701409	-0.998098
C	2.205105	2.160442	0.696726
C	0.752224	2.906259	-1.071494
C	-1.116735	-3.348182	-1.690302
C	1.814725	3.125862	-0.213855
C	-0.952306	-4.744618	-0.180318
H	-3.433649	-1.164176	-0.361362
H	-2.439148	-0.979935	2.262484
H	-2.191752	-2.391243	1.224828
H	1.454466	-1.816820	-0.299108
H	0.691797	-1.363204	-1.815468
H	-4.011325	0.649459	1.200767
H	-2.446352	1.400570	0.980214
H	-2.996358	1.770762	-1.469939
H	-4.551200	0.983088	-1.221042
H	-4.194485	2.508736	-0.420922
H	-0.747539	1.536506	-1.678861
H	3.042459	2.331557	1.358413
H	0.451164	3.654949	-1.790440
H	-1.373922	-2.792116	-2.577301
H	-1.107886	-5.631478	0.413675

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	1.731579
Cl2	C20	1.727419
O3	C9	1.427372
O3	C8	1.399015
O4	C10	1.417375
O4	C8	1.398999
N5	C11	1.438263
N5	N6	1.336616
N5	C19	1.334222
N6	C21	1.307114
N7	C21	1.346856
N7	C19	1.310065
C8	C11	1.538535
C8	C12	1.524950
C9	C10	1.520065
C9	C13	1.519061
C9	H22	1.092741
C10	H24	1.094573
C10	H23	1.090471
C11	H26	1.089652
C11	H25	1.087349
C12	C15	1.394116
C12	C16	1.391343
C13	C14	1.519778
C13	H28	1.094375
C13	H27	1.093161
C14	H30	1.091567
C14	H29	1.090127
C14	H31	1.090008
C15	C17	1.387148
C16	C18	1.384392
C16	H32	1.079889
C17	C20	1.383326
C17	H33	1.080866
C18	C20	1.382996
C18	H34	1.080767
C19	H35	1.078018
C21	H36	1.078681

Solvation input


CPCM Dielectric	-0.02768928Eh
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	-1777.71750709	Eh
Nuclear Repulsion	2034.74322041	Eh
Electronic Energy	-3812.46072751	Eh
One Electron Energy	-6483.06618445	Eh
Two Electron Energy	2670.60545695	Eh
Potential Energy	-3550.54036587	Eh
Kinetic Energy	1772.82285878	Eh
Virial Ratio	2.00276093
Dispersion correction	-0.021054524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.84610	27.88828	-0.95782
y	-6.99816	8.36431	1.36614
z	-6.16271	5.43295	-0.72976
μ [Debye]			4.62880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71750709	Eh
Final Single Point Energy	-1777.73856162
CPCM Dielectric	-0.02768928	Eh
Nuclear Repulsion	2034.74322041	Eh
Dispersion correction	-0.021054524	Eh

Report data

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