etaconazole_RS_CONF39_water

Title:	etaconazole_RS_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437746
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF39_water
Cl	0.872332	0.018140	2.153482
Cl	4.205640	-2.190385	-1.341876
O	-2.168157	-0.419056	-1.149342
O	-1.781469	-0.058282	1.011639
N	-0.407837	2.431946	0.306627
N	0.879255	2.643133	0.017773
N	0.367029	3.521022	2.018882
C	-1.261756	0.170199	-0.257078
C	-2.893388	-1.445799	-0.463331
C	-2.338581	-1.360057	0.961161
C	-1.274397	1.672130	-0.553452
C	0.128679	-0.442131	-0.451489
C	-4.383025	-1.179360	-0.558076
C	-4.898819	-1.123819	-1.987159
C	1.110486	-0.535958	0.532903
C	0.465393	-0.897386	-1.724772
C	2.361306	-1.077303	0.265591
C	1.706135	-1.431762	-2.021136
C	-0.691456	2.949179	1.502429
C	2.647566	-1.520560	-1.011241
C	1.296058	3.293417	1.071883
H	-2.657471	-2.413022	-0.917448
H	-3.106096	-1.440199	1.730141
H	-1.578375	-2.125252	1.149774
H	-2.291579	2.043651	-0.429789
H	-0.975847	1.847564	-1.585418
H	-4.619855	-0.249160	-0.032505
H	-4.892847	-1.980233	-0.016484
H	-4.450826	-0.304495	-2.549274
H	-4.686799	-2.051170	-2.522683
H	-5.978828	-0.977051	-2.002906
H	-0.263527	-0.835871	-2.520118
H	3.101593	-1.144097	1.050196
H	1.926370	-1.773794	-3.022210
H	-1.674546	2.904744	1.942756
H	2.317281	3.629716	1.156641

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	1.729167
Cl2	C20	1.727883
O3	C8	1.401756
O3	C9	1.432052
O4	C8	1.389945
O4	C10	1.416877
N5	N6	1.335905
N5	C19	1.333384
N5	C11	1.438048
N6	C21	1.306806
N7	C19	1.309244
N7	C21	1.345996
C8	C11	1.530945
C8	C12	1.531683
C9	C10	1.531124
C9	C13	1.516240
C9	H22	1.094257
C10	H24	1.094994
C10	H23	1.089418
C11	H26	1.088514
C11	H25	1.089945
C12	C15	1.393476
C12	C16	1.393515
C13	C14	1.520331
C13	H28	1.092995
C13	H27	1.094342
C14	H31	1.090050
C14	H30	1.091659
C14	H29	1.089937
C15	C17	1.388906
C16	C18	1.383051
C16	H32	1.080594
C17	C20	1.381565
C17	H33	1.080783
C18	H34	1.080573
C18	C20	1.383497
C19	H35	1.078113
C21	H36	1.078507

Solvation input


CPCM Dielectric	-0.02838597Eh
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	-1777.71642899	Eh
Nuclear Repulsion	2063.39736353	Eh
Electronic Energy	-3841.11379252	Eh
One Electron Energy	-6541.01188063	Eh
Two Electron Energy	2699.89808811	Eh
Potential Energy	-3550.55288761	Eh
Kinetic Energy	1772.83645862	Eh
Virial Ratio	2.00275263
Dispersion correction	-0.020990681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.93026	32.61746	-2.31280
y	-1.46078	-0.02298	-1.48376
z	-8.92216	7.96480	-0.95737
μ [Debye]			7.39623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71642899	Eh
Final Single Point Energy	-1777.73741967
CPCM Dielectric	-0.02838597	Eh
Nuclear Repulsion	2063.39736353	Eh
Dispersion correction	-0.020990681	Eh

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