etaconazole_RR_CONF14_water

Title:	etaconazole_RR_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209560
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_CONF14_water
Cl	-0.493025	1.056985	-2.391217
Cl	3.683605	2.545390	0.560539
O	-2.464021	-0.023937	-0.456910
O	-1.753812	-1.207252	1.302187
N	0.126707	-2.605311	-0.516345
N	1.262902	-2.326825	-1.163075
N	1.674637	-3.617393	0.625655
C	-1.368276	-0.738244	0.042661
C	-3.346673	0.310276	0.618817
C	-2.611823	-0.217438	1.846053
C	-1.111261	-1.952947	-0.859176
C	-0.118746	0.134449	0.154273
C	-3.674667	1.792504	0.648228
C	-2.479630	2.734229	0.659032
C	0.343360	0.944075	-0.879554
C	0.654390	0.079158	1.309540
C	1.504457	1.691855	-0.763829
C	1.820688	0.810900	1.454184
C	0.392062	-3.360066	0.552203
C	2.233246	1.617599	0.409904
C	2.154450	-2.956773	-0.445675
H	-4.275753	-0.250882	0.476792
H	-2.040386	0.561258	2.362813
H	-3.277498	-0.689117	2.566557
H	-1.052343	-1.652875	-1.902041
H	-1.935636	-2.659092	-0.759602
H	-4.311073	2.027335	-0.208030
H	-4.295193	1.961097	1.533119
H	-1.785477	2.526877	1.474437
H	-1.921286	2.682950	-0.274625
H	-2.817396	3.763636	0.780261
H	0.345212	-0.553688	2.129358
H	1.836421	2.315423	-1.582175
H	2.393601	0.744574	2.368237
H	-0.369478	-3.713455	1.228456
H	3.199899	-2.945931	-0.710975

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	1.731304
Cl2	C20	1.728302
O3	C9	1.431070
O3	C8	1.400165
O4	C10	1.418346
O4	C8	1.398218
N5	C11	1.440721
N5	N6	1.336695
N5	C19	1.334864
N6	C21	1.306275
N7	C21	1.346992
N7	C19	1.310195
C8	C11	1.534559
C8	C12	1.528194
C9	C10	1.524662
C9	C13	1.518369
C9	H22	1.094650
C10	H23	1.095422
C10	H24	1.088453
C11	H26	1.090023
C11	H25	1.086776
C12	C15	1.392061
C12	C16	1.391200
C13	C14	1.521537
C13	H28	1.093850
C13	H27	1.092399
C14	H29	1.090747
C14	H31	1.090166
C14	H30	1.089079
C15	C17	1.385898
C16	C18	1.384420
C16	H32	1.080827
C17	C20	1.383581
C17	H33	1.081077
C18	C20	1.382566
C18	H34	1.080797
C19	H35	1.078028
C21	H36	1.078640

Solvation input


CPCM Dielectric	-0.02716842Eh
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	-1777.71636967	Eh
Nuclear Repulsion	2095.37125856	Eh
Electronic Energy	-3873.08762822	Eh
One Electron Energy	-6604.85002019	Eh
Two Electron Energy	2731.76239196	Eh
Potential Energy	-3550.53920111	Eh
Kinetic Energy	1772.82283145	Eh
Virial Ratio	2.00276031
Dispersion correction	-0.023045977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.40412	21.05683	-2.34729
y	-1.14490	1.62172	0.47682
z	11.34517	-10.09951	1.24566
μ [Debye]			6.86228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71636967	Eh
Final Single Point Energy	-1777.73941564
CPCM Dielectric	-0.02716842	Eh
Nuclear Repulsion	2095.37125856	Eh
Dispersion correction	-0.023045977	Eh

Report data

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