fenbuconazole_CONF2_water

Title:	fenbuconazole_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466556
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF2_water
Cl	-2.211312	-3.969534	-2.001228
N	1.589094	3.084778	0.444469
N	2.377070	2.856520	-0.622910
N	1.212831	4.677498	-0.890618
N	-1.851582	2.278921	1.287024
C	0.454124	1.046696	1.341252
C	0.493445	0.143512	2.602544
C	1.515820	2.153048	1.552785
C	0.723085	0.282007	0.047691
C	-0.738893	-0.729532	2.847756
C	-1.143121	-1.591305	1.684620
C	-0.847662	1.715163	1.294118
C	-0.172188	0.268884	-1.013535
C	1.923308	-0.415206	-0.078753
C	-2.363376	-1.403538	1.046592
C	-0.283918	-2.571370	1.191892
C	0.113253	-0.446828	-2.170131
C	2.211675	-1.122725	-1.233544
C	0.879433	4.181816	0.291240
C	1.303192	-1.147020	-2.284316
C	-2.712385	-2.141722	-0.076969
C	-0.608354	-3.312500	0.068870
C	2.134968	3.840417	-1.426787
C	-1.820427	-3.079545	-0.565100
H	0.625526	0.782990	3.477805
H	1.389577	-0.473423	2.533842
H	1.287581	2.727294	2.448908
H	2.498675	1.705351	1.679574
H	-1.580924	-0.101649	3.145102
H	-0.509965	-1.355865	3.713343
H	-1.110703	0.804758	-0.955283
H	2.645904	-0.416712	0.728191
H	-3.052976	-0.654461	1.416350
H	0.668774	-2.747851	1.676568
H	-0.604294	-0.455160	-2.980126
H	3.148112	-1.659233	-1.310647
H	0.182563	4.608267	0.994984
H	1.523507	-1.706275	-3.183988
H	-3.660934	-1.971427	-0.568115
H	0.079625	-4.054818	-0.312673
H	2.596452	3.992071	-2.387874
H	0.846927	5.530376	-1.300581

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.734167
N2	N3	1.346219
N2	C8	1.449777
N2	C19	1.315519
N3	C23	1.293401
N4	C23	1.355920
N4	H42	1.014572
N4	C19	1.324252
N5	C12	1.151403
C6	C7	1.551820
C6	C12	1.464144
C6	C9	1.526561
C6	C8	1.547889
C7	H26	1.090129
C7	H25	1.091998
C7	C10	1.530030
C8	H28	1.087434
C8	H27	1.088526
C9	C14	1.393782
C9	C13	1.388484
C10	H29	1.091635
C10	H30	1.092676
C10	C11	1.502976
C11	C15	1.389733
C11	C16	1.393391
C13	C17	1.389761
C13	H31	1.082296
C14	C18	1.384659
C14	H32	1.083192
C15	C21	1.388925
C15	H33	1.083229
C16	C22	1.384092
C16	H34	1.083364
C17	H35	1.082144
C17	C20	1.385374
C18	H36	1.081989
C18	C20	1.389264
C19	H37	1.078306
C20	H38	1.081996
C21	H39	1.081652
C21	C24	1.383247
C22	C24	1.387554
C22	H40	1.081631
C23	H41	1.076873

Solvation input


CPCM Dielectric	-0.13118519Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.98607558	Eh
Nuclear Repulsion	2199.50388833	Eh
Electronic Energy	-3613.48996391	Eh
One Electron Energy	-6278.45925682	Eh
Two Electron Energy	2664.96929291	Eh
Potential Energy	-2823.01584122	Eh
Kinetic Energy	1409.02976564	Eh
Virial Ratio	2.00351753

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.08189	-6.19607	3.88581
y	10.01665	-2.30244	7.71421
z	10.84298	-9.94975	0.89323
μ [Debye]			22.07218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98607558	Eh
Dispersion correction	-0.02817839	Eh
Final Single Point Energy	-1414.01425397	Eh
CPCM Dielectric	-0.13118519	Eh
Nuclear Repulsion	2199.50388833	Eh

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