etaconazole_RS_CONF74_water

Title:	etaconazole_RS_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209291
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_CONF74_water
Cl	0.742666	-0.950716	2.649285
Cl	4.240468	-1.493508	-1.332517
O	-2.186419	0.028829	-0.638926
O	-1.929081	-1.006520	1.309847
N	-0.454044	2.242725	0.637249
N	-0.675523	2.804330	-0.552799
N	1.395166	3.284256	0.170286
C	-1.350605	-0.047549	0.475819
C	-2.821194	-1.239535	-0.823558
C	-2.432347	-2.010134	0.444995
C	-1.368212	1.296530	1.217910
C	0.066389	-0.440548	0.049252
C	-4.314055	-1.043021	-0.994864
C	-4.675501	-0.170547	-2.185579
C	1.047975	-0.856779	0.946285
C	0.434908	-0.337793	-1.288754
C	2.330103	-1.185623	0.533627
C	1.707521	-0.656458	-1.731193
C	0.785636	2.521540	1.041519
C	2.645435	-1.084830	-0.809796
C	0.455679	3.416244	-0.783995
H	-2.408794	-1.727526	-1.713394
H	-3.279916	-2.493537	0.930621
H	-1.672055	-2.769827	0.240131
H	-1.080906	1.155358	2.258007
H	-2.377663	1.705768	1.205306
H	-4.732539	-0.624831	-0.074488
H	-4.760279	-2.033187	-1.116654
H	-4.276982	-0.582265	-3.114535
H	-5.757532	-0.096944	-2.297399
H	-4.289900	0.843165	-2.078589
H	-0.289305	0.000531	-2.015231
H	3.068958	-1.510487	1.252685
H	1.955175	-0.569447	-2.779667
H	1.189801	2.173440	1.978883
H	0.607826	3.998016	-1.678975

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	1.732699
Cl2	C20	1.727537
O3	C9	1.430306
O3	C8	1.395376
O4	C10	1.417211
O4	C8	1.396375
N5	C11	1.438108
N5	N6	1.334416
N5	C19	1.333409
N6	C21	1.306717
N7	C21	1.345626
N7	C19	1.308552
C8	C11	1.535434
C8	C12	1.531104
C9	C10	1.534357
C9	C13	1.515453
C9	H22	1.095453
C10	H24	1.094142
C10	H23	1.089901
C11	H26	1.089324
C11	H25	1.088244
C12	C15	1.393351
C12	C16	1.391627
C13	C14	1.519755
C13	H27	1.094122
C13	H28	1.092876
C14	H29	1.091462
C14	H30	1.090281
C14	H31	1.089838
C15	C17	1.386462
C16	C18	1.384501
C16	H32	1.080146
C17	C20	1.383611
C17	H33	1.080966
C18	C20	1.382808
C18	H34	1.080834
C19	H35	1.078506
C21	H36	1.078238

Solvation input


CPCM Dielectric	-0.02724271Eh
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	-1777.71665971	Eh
Nuclear Repulsion	2069.04658775	Eh
Electronic Energy	-3846.76324746	Eh
One Electron Energy	-6551.96477559	Eh
Two Electron Energy	2705.20152813	Eh
Potential Energy	-3550.55968442	Eh
Kinetic Energy	1772.84302471	Eh
Virial Ratio	2.00274905
Dispersion correction	-0.021503366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.98456	31.54703	-1.43753
y	1.29340	-2.87705	-1.58365
z	-10.37579	10.44730	0.07150
μ [Debye]			5.43942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71665971	Eh
Final Single Point Energy	-1777.73816308
CPCM Dielectric	-0.02724271	Eh
Nuclear Repulsion	2069.04658775	Eh
Dispersion correction	-0.021503366	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License