tetraconazole_CONF276_water

Title:	tetraconazole_CONF276_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205956
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_CONF276_water
Cl	-1.394057	-0.418438	-2.094566
Cl	-4.775939	3.231377	-0.164450
F	3.010882	-0.084488	-1.141088
F	4.157984	1.401837	-0.083364
F	5.531868	-0.877499	-0.641237
F	4.068034	-2.061490	0.466523
O	2.671773	0.187294	1.056109
N	-0.873161	-2.051159	0.947001
N	-2.186693	-1.894286	1.124714
N	-1.779035	-3.661225	-0.198690
C	0.313543	0.053017	0.455221
C	0.094410	-1.100745	1.441263
C	1.463505	0.949800	0.909731
C	-0.949259	0.856663	0.269925
C	-1.778862	0.712065	-0.839876
C	-1.365429	1.754644	1.250760
C	3.568416	0.188637	0.064629
C	-2.952023	1.436050	-0.987591
C	-2.530741	2.491790	1.135740
C	-0.649864	-3.094636	0.147512
C	-3.315107	2.325498	0.007420
C	4.649467	-0.843444	0.381050
C	-2.682125	-2.880007	0.422296
H	0.594857	-0.381483	-0.504786
H	1.025378	-1.641263	1.606265
H	-0.246960	-0.735136	2.409040
H	1.592327	1.781634	0.215536
H	1.281885	1.372923	1.896294
H	-0.772660	1.886189	2.146416
H	-3.573236	1.300088	-1.861661
H	-2.819234	3.179097	1.918387
H	0.340736	-3.410749	-0.140698
H	5.172006	-0.619670	1.310864
H	-3.745599	-3.050822	0.364943

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	1.732154
Cl2	C21	1.727480
F3	C17	1.356169
F4	C17	1.356962
F5	C22	1.350875
F6	C22	1.352407
O7	C13	1.436229
O7	C17	1.336788
N8	C12	1.443529
N8	N9	1.334750
N8	C20	1.333375
N9	C23	1.307857
N10	C23	1.345919
N10	C20	1.309926
C11	C12	1.533449
C11	C13	1.527485
C11	C14	1.508261
C11	H24	1.090661
C12	H26	1.089402
C12	H25	1.089076
C13	H27	1.091077
C13	H28	1.088727
C14	C16	1.393415
C14	C15	1.393129
C15	C18	1.386463
C16	C19	1.383678
C16	H29	1.082072
C17	C22	1.527738
C18	C21	1.383110
C18	H30	1.080921
C19	C21	1.384193
C19	H31	1.080812
C20	H32	1.079018
C22	H33	1.089805
C23	H34	1.078631

Solvation input


CPCM Dielectric	-0.03298056Eh
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	-2061.43058645	Eh
Nuclear Repulsion	2350.65340059	Eh
Electronic Energy	-4412.08398704	Eh
One Electron Energy	-7513.24910927	Eh
Two Electron Energy	3101.16512223	Eh
Potential Energy	-4117.31027330	Eh
Kinetic Energy	2055.87968685	Eh
Virial Ratio	2.00270001
Dispersion correction	-0.019343079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.32149	9.70819	1.38670
y	-2.60386	4.03736	1.43350
z	13.11663	-11.10915	2.00747
μ [Debye]			7.19280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43058645	Eh
Final Single Point Energy	-2061.44992953
CPCM Dielectric	-0.03298056	Eh
Nuclear Repulsion	2350.65340059	Eh
Dispersion correction	-0.019343079	Eh

Report data

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