tetraconazole_CONF496_water

Title:	tetraconazole_CONF496_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205898
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF496_water
Cl	-0.439903	0.463238	-2.632044
Cl	-1.505002	4.820631	0.259972
F	1.713989	0.868005	1.278904
F	3.099615	-0.779736	1.392325
F	4.131564	1.392890	0.178851
F	2.508702	1.414015	-1.282441
O	1.474443	-0.850535	-0.135079
N	-1.919261	-3.338404	0.556152
N	-2.036499	-3.956531	-0.620673
N	-1.493306	-5.425081	0.987534
C	-0.899657	-1.171818	-0.027269
C	-2.044069	-1.903903	0.677688
C	0.446246	-1.533992	0.594909
C	-1.098238	0.322065	0.008009
C	-0.877889	1.138358	-1.098690
C	-1.441672	0.957255	1.199232
C	2.333446	-0.069369	0.522148
C	-0.999537	2.518712	-1.034960
C	-1.575237	2.330309	1.296571
C	-1.586886	-4.220916	1.497242
C	-1.349846	3.100953	0.168993
C	3.252518	0.611972	-0.490272
C	-1.777405	-5.199793	-0.307465
H	-0.894130	-1.511282	-1.064220
H	-2.077484	-1.682937	1.743624
H	-2.997939	-1.598414	0.250508
H	0.459168	-1.281020	1.657614
H	0.648165	-2.601868	0.504927
H	-1.600562	0.370634	2.094880
H	-0.822716	3.125072	-1.912175
H	-1.844246	2.786301	2.238754
H	-1.434161	-3.946057	2.529194
H	3.796191	-0.107949	-1.102003
H	-1.797142	-5.981999	-1.049782

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	1.731702
Cl2	C21	1.729058
F3	C17	1.354650
F4	C17	1.359722
F5	C22	1.352879
F6	C22	1.350580
O7	C13	1.434289
O7	C17	1.334187
N8	C12	1.445040
N8	N9	1.334445
N8	C20	1.332273
N9	C23	1.308025
N10	C23	1.344801
N10	C20	1.310943
C11	C12	1.530553
C11	C13	1.526345
C11	C14	1.507437
C11	H24	1.091116
C12	H25	1.089111
C12	H26	1.088887
C13	H27	1.092476
C13	H28	1.090517
C14	C16	1.392992
C14	C15	1.392721
C15	C18	1.387169
C16	C19	1.382965
C16	H29	1.082384
C17	C22	1.527715
C18	C21	1.382470
C18	H30	1.080946
C19	C21	1.384242
C19	H31	1.080742
C20	H32	1.078794
C22	H33	1.089991
C23	H34	1.078550

Solvation input


CPCM Dielectric	-0.03510205Eh
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	-2061.43078786	Eh
Nuclear Repulsion	2390.83281389	Eh
Electronic Energy	-4452.26360175	Eh
One Electron Energy	-7593.63153508	Eh
Two Electron Energy	3141.36793333	Eh
Potential Energy	-4117.31992917	Eh
Kinetic Energy	2055.88914131	Eh
Virial Ratio	2.00269550
Dispersion correction	-0.019340917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.00053	15.34801	-0.65252
y	-21.52408	21.27381	-0.25026
z	7.27752	-6.08274	1.19478
μ [Debye]			3.51826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43078786	Eh
Final Single Point Energy	-2061.45012878
CPCM Dielectric	-0.03510205	Eh
Nuclear Repulsion	2390.83281389	Eh
Dispersion correction	-0.019340917	Eh

Report data

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