etaconazole_RR_CONF39_water

Title:	etaconazole_RR_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437876
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_RR_CONF39_water
Cl	-0.232205	0.808072	-2.562358
Cl	3.829284	2.414794	0.485378
O	-2.392192	0.051051	-0.662361
O	-1.830953	-0.924482	1.283172
N	0.113173	-2.568717	-0.429222
N	0.304611	-3.137420	0.763639
N	2.246373	-2.982370	-0.353443
C	-1.367640	-0.639833	-0.009113
C	-3.270093	0.598206	0.316568
C	-3.157397	-0.435805	1.425438
C	-1.131608	-1.946453	-0.792549
C	-0.076814	0.171506	0.095170
C	-2.880498	2.011581	0.725198
C	-3.974422	2.682543	1.542508
C	0.493858	0.834277	-0.989210
C	0.618350	0.213946	1.300753
C	1.688620	1.529899	-0.879240
C	1.814958	0.895226	1.438728
C	1.279506	-2.467672	-1.070139
C	2.338678	1.553911	0.341314
C	1.591396	-3.369446	0.757132
H	-4.270809	0.606155	-0.121528
H	-3.274642	-0.019979	2.426795
H	-3.881903	-1.245381	1.299701
H	-1.096345	-1.745062	-1.861150
H	-1.956413	-2.635526	-0.613519
H	-1.945984	2.001892	1.293599
H	-2.691669	2.594518	-0.179245
H	-4.186435	2.143328	2.467471
H	-3.684899	3.695936	1.819064
H	-4.906633	2.748530	0.978709
H	0.218428	-0.295844	2.164114
H	2.104183	2.039759	-1.737090
H	2.325395	0.907313	2.391336
H	1.371162	-2.040125	-2.056536
H	2.081165	-3.848768	1.590045

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	1.732815
Cl2	C20	1.727362
O3	C9	1.424216
O3	C8	1.397770
O4	C8	1.402029
O4	C10	1.420739
N5	C19	1.334660
N5	N6	1.335286
N5	C11	1.438297
N6	C21	1.307553
N7	C21	1.346180
N7	C19	1.308969
C8	C11	1.541668
C8	C12	1.528194
C9	C13	1.521970
C9	H22	1.092439
C9	C10	1.520353
C10	H23	1.090584
C10	H24	1.093678
C11	H25	1.087984
C11	H26	1.089576
C12	C15	1.393130
C12	C16	1.392295
C13	H27	1.093842
C13	H28	1.092469
C13	C14	1.521465
C14	H30	1.089620
C14	H29	1.091448
C14	H31	1.091440
C15	C17	1.386881
C16	C18	1.383853
C16	H32	1.079452
C17	H33	1.080998
C17	C20	1.383078
C18	H34	1.080812
C18	C20	1.382919
C19	H35	1.078970
C21	H36	1.078595

Solvation input


CPCM Dielectric	-0.02828280Eh
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	-1777.71550515	Eh
Nuclear Repulsion	2078.14914175	Eh
Electronic Energy	-3855.86464690	Eh
One Electron Energy	-6570.32767527	Eh
Two Electron Energy	2714.46302837	Eh
Potential Energy	-3550.54318547	Eh
Kinetic Energy	1772.82768032	Eh
Virial Ratio	2.00275708
Dispersion correction	-0.022041982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.22896	25.08958	-2.13939
y	0.10773	0.76149	0.86921
z	12.17263	-12.02168	0.15095
μ [Debye]			5.88210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71550515	Eh
Final Single Point Energy	-1777.73754713
CPCM Dielectric	-0.0282828	Eh
Nuclear Repulsion	2078.14914175	Eh
Dispersion correction	-0.022041982	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License