myclobutanil_CONF102_water

Title:	myclobutanil_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436153
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF102_water
Cl	-2.395739	4.937602	0.232941
N	-0.502361	-2.858645	-0.628182
N	-0.730801	-3.733349	0.356025
N	0.424246	-4.703860	-1.305619
N	0.576025	-1.481757	2.562248
C	0.107085	-0.553242	0.163524
C	1.460602	-0.547254	-0.582267
C	-0.918908	-1.484052	-0.533471
C	2.481799	0.428337	-0.013088
C	-0.516462	0.836335	0.221909
C	3.795448	0.429543	-0.789758
C	0.352366	-1.063022	1.513505
C	-0.920232	1.428378	1.411636
C	-0.710101	1.534982	-0.968175
C	4.563641	-0.882385	-0.716701
C	-1.498867	2.689707	1.423423
C	-1.287708	2.792942	-0.973231
C	0.188536	-3.451373	-1.605214
C	-1.677768	3.363079	0.228707
C	-0.160408	-4.817729	-0.097732
H	1.267970	-0.310656	-1.632324
H	1.867277	-1.560541	-0.564549
H	-1.089688	-1.114759	-1.543184
H	-1.870293	-1.453230	-0.006596
H	2.685163	0.188183	1.035639
H	2.067215	1.438881	-0.022695
H	4.423820	1.232269	-0.397135
H	3.597687	0.683735	-1.835267
H	-0.791568	0.922171	2.359124
H	-0.405164	1.112604	-1.917153
H	5.530376	-0.797305	-1.214195
H	4.029865	-1.704340	-1.195621
H	4.752127	-1.171621	0.319145
H	-1.801872	3.133675	2.361423
H	-1.426357	3.319237	-1.907259
H	0.479200	-2.943560	-2.511511
H	-0.171837	-5.737217	0.465856

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	C19	1.730498
N2	C8	1.439440
N2	N3	1.336396
N2	C18	1.335386
N3	C20	1.306569
N4	C18	1.309214
N4	C20	1.346766
N5	C12	1.151184
C6	C7	1.545396
C6	C12	1.463724
C6	C10	1.524186
C6	C8	1.550765
C7	H21	1.093483
C7	C9	1.522690
C7	H22	1.091993
C8	H24	1.087971
C8	H23	1.088606
C9	H25	1.094924
C9	H26	1.092324
C9	C11	1.526071
C10	C14	1.393522
C10	C13	1.388883
C11	H27	1.092416
C11	H28	1.093989
C11	C15	1.522042
C13	C16	1.387771
C13	H29	1.081912
C14	H30	1.082566
C14	C17	1.384239
C15	H31	1.090557
C15	H33	1.091861
C15	H32	1.090821
C16	H34	1.081094
C16	C19	1.383034
C17	C19	1.386311
C17	H35	1.081026
C18	H36	1.078765
C20	H37	1.078527

Solvation input


CPCM Dielectric	-0.03665890Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1261.10409262	Eh
Nuclear Repulsion	1611.90956950	Eh
Electronic Energy	-2873.01366212	Eh
One Electron Energy	-4920.39947204	Eh
Two Electron Energy	2047.38580992	Eh
Potential Energy	-2518.04258325	Eh
Kinetic Energy	1256.93849063	Eh
Virial Ratio	2.00331409
Dispersion correction	-0.018954832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.01365	-25.09331	-0.07966
y	-11.15226	12.80148	1.64922
z	-7.90277	5.54291	-2.35986
μ [Debye]			7.32073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10409262	Eh
Final Single Point Energy	-1261.12304745
CPCM Dielectric	-0.0366589	Eh
Nuclear Repulsion	1611.9095695	Eh
Dispersion correction	-0.018954832	Eh

Report data

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