tetraconazole_CONF235_water

Title:	tetraconazole_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205974
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF235_water
Cl	-2.245232	0.592940	-2.579416
Cl	-2.237693	5.013730	0.422817
F	2.897129	-1.950487	0.266042
F	3.205641	-0.668392	-1.443905
F	3.129251	0.231412	1.946351
F	3.491670	1.505157	0.208652
O	1.452882	-0.291255	-0.114988
N	-0.868565	-3.020561	0.874614
N	-1.912976	-3.666961	0.352801
N	-0.209033	-5.084361	0.702763
C	-0.863151	-0.824880	-0.230306
C	-0.901927	-1.593269	1.093901
C	0.481459	-0.959757	-0.931621
C	-1.228366	0.628512	-0.057308
C	-1.847501	1.355113	-1.073474
C	-0.924217	1.321213	1.111987
C	2.726082	-0.674203	-0.175677
C	-2.165309	2.697692	-0.941652
C	-1.228971	2.661648	1.277421
C	0.136961	-3.873573	1.067594
C	-1.849356	3.339334	0.242735
C	3.598603	0.242948	0.679143
C	-1.469326	-4.894381	0.273885
H	-1.596977	-1.292353	-0.891044
H	-0.061951	-1.348910	1.742254
H	-1.813279	-1.355588	1.640855
H	0.732855	-2.012741	-1.079043
H	0.448706	-0.488089	-1.914734
H	-0.437659	0.811027	1.931794
H	-2.648387	3.229065	-1.749635
H	-0.978485	3.164902	2.200491
H	1.083267	-3.581127	1.493681
H	4.645130	-0.063463	0.672154
H	-2.086272	-5.691298	-0.110491

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	1.734059
Cl2	C21	1.728247
F3	C17	1.361350
F4	C17	1.355881
F5	C22	1.351385
F6	C22	1.351284
O7	C13	1.434380
O7	C17	1.330928
N8	C12	1.444425
N8	N9	1.334510
N8	C20	1.332649
N9	C23	1.307522
N10	C23	1.344755
N10	C20	1.311038
C11	C12	1.531486
C11	C13	1.522501
C11	C14	1.508529
C11	H24	1.092523
C12	H26	1.089134
C12	H25	1.088868
C13	H27	1.092570
C13	H28	1.090896
C14	C15	1.394228
C14	C16	1.392692
C15	C18	1.385964
C16	C19	1.384561
C16	H29	1.081255
C17	C22	1.527474
C18	C21	1.383584
C18	H30	1.080999
C19	C21	1.383731
C19	H31	1.080771
C20	H32	1.078225
C22	H33	1.090484
C23	H34	1.078631

Solvation input


CPCM Dielectric	-0.02901709Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43297534	Eh
Nuclear Repulsion	2346.39934712	Eh
Electronic Energy	-4407.83232246	Eh
One Electron Energy	-7504.22070960	Eh
Two Electron Energy	3096.38838715	Eh
Potential Energy	-4117.31092267	Eh
Kinetic Energy	2055.87794733	Eh
Virial Ratio	2.00270202
Dispersion correction	-0.018482187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.25827	8.93169	0.67342
y	-14.83882	15.38136	0.54254
z	5.69818	-5.06525	0.63293
μ [Debye]			2.72392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43297534	Eh
CPCM Dielectric	-0.02901709	Eh
Nuclear Repulsion	2346.39934712	Eh
Dispersion correction	-0.018482187	Eh

Report data

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