etaconazole_RS_CONF94_water

Title:	etaconazole_RS_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209280
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_CONF94_water
Cl	1.615996	-0.447735	2.272883
Cl	4.013881	-3.544477	-1.336653
O	-1.387249	0.320245	-1.004072
O	-1.092707	0.019325	1.179133
N	-0.847182	2.731631	0.442219
N	-1.068011	3.085815	1.710656
N	-2.532981	4.099174	0.345071
C	-0.420529	0.345570	0.005142
C	-2.459129	-0.540406	-0.606513
C	-2.055475	-0.952556	0.812364
C	0.152028	1.760798	0.086183
C	0.704045	-0.645357	-0.300882
C	-3.779751	0.200200	-0.683461
C	-4.101027	0.721252	-2.074618
C	1.642282	-1.048239	0.648643
C	0.839628	-1.160482	-1.586332
C	2.658877	-1.939740	0.340853
C	1.846330	-2.049468	-1.923337
C	-1.733703	3.330738	-0.353528
C	2.747935	-2.434998	-0.948026
C	-2.079700	3.904896	1.598194
H	-2.484164	-1.409469	-1.271816
H	-2.879549	-0.910740	1.524158
H	-1.629369	-1.960696	0.836003
H	0.572063	2.025104	-0.883881
H	0.955994	1.819565	0.815982
H	-3.784125	1.019799	0.041072
H	-4.560955	-0.495656	-0.366318
H	-5.069264	1.221460	-2.086670
H	-3.359830	1.440120	-2.423313
H	-4.142728	-0.091473	-2.801798
H	0.141668	-0.862174	-2.355337
H	3.369069	-2.239046	1.098683
H	1.919127	-2.430424	-2.932017
H	-1.740852	3.206394	-1.423981
H	-2.507329	4.392616	2.459894

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	1.731892
Cl2	C20	1.727598
O3	C9	1.430979
O3	C8	1.397749
O4	C10	1.416331
O4	C8	1.391587
N5	C11	1.437950
N5	N6	1.335344
N5	C19	1.333440
N6	C21	1.306544
N7	C21	1.346672
N7	C19	1.310488
C8	C12	1.529789
C8	C11	1.528810
C9	C10	1.531671
C9	C13	1.516068
C9	H22	1.094772
C10	H24	1.094747
C10	H23	1.089723
C11	H25	1.089638
C11	H26	1.087392
C12	C15	1.394346
C12	C16	1.391445
C13	C14	1.519879
C13	H27	1.093942
C13	H28	1.093195
C14	H31	1.091353
C14	H29	1.089879
C14	H30	1.089831
C15	C17	1.386713
C16	C18	1.384672
C16	H32	1.080511
C17	C20	1.383626
C17	H33	1.080862
C18	C20	1.383024
C18	H34	1.080677
C19	H35	1.077674
C21	H36	1.078547

Solvation input


CPCM Dielectric	-0.02953047Eh
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	-1777.71975564	Eh
Nuclear Repulsion	2027.46337212	Eh
Electronic Energy	-3805.18312776	Eh
One Electron Energy	-6468.53173635	Eh
Two Electron Energy	2663.34860859	Eh
Potential Energy	-3550.54841251	Eh
Kinetic Energy	1772.82865687	Eh
Virial Ratio	2.00275892
Dispersion correction	-0.020752036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.24901	31.11529	-0.13371
y	9.80027	-11.35203	-1.55176
z	-10.44938	8.83936	-1.61002
μ [Debye]			5.69385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71975564	Eh
Final Single Point Energy	-1777.74050768
CPCM Dielectric	-0.02953047	Eh
Nuclear Repulsion	2027.46337212	Eh
Dispersion correction	-0.020752036	Eh

Report data

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