tetraconazole_CONF767_water

Title:	tetraconazole_CONF767_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205851
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_CONF767_water
Cl	-0.461938	1.230745	-2.482631
Cl	-4.348028	4.450548	-0.725817
F	2.464578	-0.343912	-0.939906
F	3.518601	0.676878	0.641590
F	4.792185	-1.538576	-0.090897
F	2.997067	-2.751417	0.157047
O	1.695170	-0.499219	1.154419
N	-0.525661	-2.498662	1.052301
N	-0.475640	-3.213086	-0.073652
N	0.612353	-4.272264	1.577496
C	-0.563868	-0.136409	0.281237
C	-1.225060	-1.237907	1.117765
C	0.660953	0.476874	0.956499
C	-1.526526	0.992573	0.007985
C	-1.546545	1.675714	-1.207196
C	-2.403290	1.437711	0.994902
C	2.778774	-0.432072	0.375308
C	-2.410095	2.732928	-1.447998
C	-3.273920	2.494120	0.789045
C	0.133623	-3.134492	2.018566
C	-3.269916	3.131301	-0.439576
C	3.649188	-1.663849	0.619715
C	0.219586	-4.259376	0.291017
H	-0.265608	-0.579140	-0.670488
H	-1.282958	-0.963905	2.170770
H	-2.244452	-1.403407	0.770076
H	1.022916	1.331780	0.382258
H	0.396310	0.845274	1.948540
H	-2.416636	0.951864	1.961749
H	-2.407080	3.236254	-2.404568
H	-3.941343	2.810475	1.578118
H	0.223764	-2.744143	3.019824
H	3.886973	-1.795256	1.675323
H	0.439681	-5.057253	-0.400976

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	1.732370
Cl2	C21	1.727620
F3	C17	1.355094
F4	C17	1.359419
F5	C22	1.351704
F6	C22	1.349862
O7	C13	1.435805
O7	C17	1.336308
N8	C12	1.443242
N8	N9	1.334419
N8	C20	1.331391
N9	C23	1.308069
N10	C23	1.345162
N10	C20	1.310820
C11	C12	1.533053
C11	C13	1.527181
C11	C14	1.508634
C11	H24	1.091215
C12	H26	1.089696
C12	H25	1.089609
C13	H27	1.091620
C13	H28	1.090825
C14	C15	1.394183
C14	C16	1.393150
C15	C18	1.386148
C16	C19	1.384331
C16	H29	1.082136
C17	C22	1.527950
C18	C21	1.383802
C18	H30	1.080913
C19	C21	1.384025
C19	H31	1.080819
C20	H32	1.078432
C22	H33	1.090008
C23	H34	1.078844

Solvation input


CPCM Dielectric	-0.03602941Eh
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	-2061.43073187	Eh
Nuclear Repulsion	2356.16154783	Eh
Electronic Energy	-4417.59227970	Eh
One Electron Energy	-7524.45398133	Eh
Two Electron Energy	3106.86170163	Eh
Potential Energy	-4117.30482647	Eh
Kinetic Energy	2055.87409460	Eh
Virial Ratio	2.00270281
Dispersion correction	-0.019169290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.47061	11.09014	-1.38047
y	-7.18041	8.68568	1.50528
z	13.97849	-11.64829	2.33020
μ [Debye]			7.87604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43073187	Eh
Final Single Point Energy	-2061.44990116
CPCM Dielectric	-0.03602941	Eh
Nuclear Repulsion	2356.16154783	Eh
Dispersion correction	-0.019169290	Eh

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