tetraconazole_CONF468_octanol

Title:	tetraconazole_CONF468_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433215
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF468_octanol
Cl	-1.692046	-0.435484	-2.451023
Cl	-4.699797	3.290963	-0.091868
F	4.059413	1.296334	-0.178591
F	3.857060	0.410168	1.777579
F	6.022455	-0.460844	0.380824
F	4.728564	-1.179712	-1.225645
O	2.542805	-0.313816	0.123204
N	-1.116692	-2.177043	0.895843
N	-1.033170	-3.120351	-0.043263
N	-3.099146	-3.051881	0.814484
C	0.169487	-0.268292	0.055009
C	0.001755	-1.307513	1.169365
C	1.422872	0.574006	0.246922
C	-1.045392	0.623460	-0.024444
C	-1.938651	0.611246	-1.093497
C	-1.336037	1.491481	1.027565
C	3.756119	0.136456	0.451116
C	-3.062718	1.424796	-1.125019
C	-2.445707	2.316857	1.025410
C	-2.354410	-2.141262	1.393913
C	-3.303615	2.273773	-0.060637
C	4.788674	-0.935180	0.101892
C	-2.241647	-3.620569	-0.055092
H	0.286475	-0.808788	-0.885965
H	0.893426	-1.925289	1.265615
H	-0.171358	-0.829693	2.134068
H	1.468315	1.339815	-0.529255
H	1.430222	1.068876	1.221219
H	-0.680357	1.530319	1.888782
H	-3.738384	1.390777	-1.968277
H	-2.634645	2.977441	1.859923
H	-2.658734	-1.452007	2.166524
H	4.620543	-1.861626	0.652366
H	-2.516108	-4.429724	-0.714224

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	1.731859
Cl2	C21	1.727708
F3	C17	1.354192
F4	C17	1.358165
F5	C22	1.350931
F6	C22	1.351208
O7	C13	1.434498
O7	C17	1.335066
N8	C20	1.334653
N8	N9	1.333689
N8	C12	1.442851
N9	C23	1.307966
N10	C20	1.311334
N10	C23	1.347172
C11	C13	1.522258
C11	H24	1.091446
C11	C12	1.532940
C11	C14	1.509127
C12	H25	1.089031
C12	H26	1.090382
C13	H28	1.092797
C13	H27	1.091320
C14	C15	1.393174
C14	C16	1.394510
C15	C18	1.387942
C16	H29	1.083106
C16	C19	1.382974
C17	C22	1.528572
C18	C21	1.382643
C18	H30	1.081095
C19	H31	1.080963
C19	C21	1.384688
C20	H32	1.079173
C22	H33	1.090684
C23	H34	1.079127

Solvation input


CPCM Dielectric	-0.03043913Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44289625	Eh
Nuclear Repulsion	2300.91155669	Eh
Electronic Energy	-4362.35445295	Eh
One Electron Energy	-7413.26704597	Eh
Two Electron Energy	3050.91259302	Eh
Potential Energy	-4117.29690832	Eh
Kinetic Energy	2055.85401207	Eh
Virial Ratio	2.00271852
Dispersion correction	-0.018465319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.18329	12.40265	0.21936
y	-6.67003	7.54448	0.87445
z	9.44128	-7.78302	1.65826
μ [Debye]			4.79762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44289625	Eh
Final Single Point Energy	-2061.46136157
CPCM Dielectric	-0.03043913	Eh
Nuclear Repulsion	2300.91155669	Eh
Dispersion correction	-0.018465319	Eh

Report data

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