myclobutanil_CONF9_water

Title:	myclobutanil_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207551
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF9_water
Cl	-4.104502	2.733016	0.635437
N	-0.147793	-2.064290	-0.432536
N	0.251290	-2.258922	-1.694585
N	-1.988677	-2.318355	-1.560029
N	2.448901	0.152111	2.864472
C	1.151815	-0.226633	0.625049
C	2.092068	0.148907	-0.541016
C	0.768322	-1.736750	0.624723
C	3.479848	-0.477161	-0.488163
C	-0.133395	0.593557	0.637529
C	4.287551	-0.146860	-1.737874
C	1.875713	-0.001116	1.877661
C	-0.681293	1.072628	-0.547809
C	-0.841903	0.781172	1.820886
C	5.711557	-0.675029	-1.667757
C	-1.902343	1.729141	-0.555361
C	-2.060154	1.440836	1.830690
C	-1.481358	-2.086672	-0.375857
C	-2.582380	1.909613	0.636530
C	-0.884139	-2.408469	-2.324874
H	2.188334	1.236692	-0.559487
H	1.610328	-0.140516	-1.474937
H	0.286405	-1.993811	1.566668
H	1.653619	-2.362204	0.531582
H	3.412769	-1.564520	-0.389598
H	4.021725	-0.119064	0.392086
H	4.307065	0.937338	-1.882024
H	3.782875	-0.562576	-2.614665
H	-0.172615	0.941663	-1.492783
H	-0.454922	0.413277	2.763248
H	6.257274	-0.232211	-0.832519
H	6.265959	-0.448565	-2.579163
H	5.728542	-1.758256	-1.533786
H	-2.311978	2.092364	-1.487607
H	-2.591024	1.581021	2.762048
H	-2.031828	-1.953355	0.542411
H	-0.916834	-2.599599	-3.385930

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	1.730563
N2	C8	1.436783
N2	N3	1.337878
N2	C18	1.334957
N3	C20	1.307221
N4	C20	1.346519
N4	C18	1.308936
N5	C12	1.151442
C6	C8	1.558050
C6	C7	1.544284
C6	C10	1.524674
C6	C12	1.464214
C7	C9	1.523380
C7	H21	1.092193
C7	H22	1.089976
C8	H23	1.088846
C8	H24	1.087942
C9	C11	1.524225
C9	H26	1.093939
C9	H25	1.093876
C10	C14	1.391947
C10	C13	1.390945
C11	C15	1.520418
C11	H27	1.093913
C11	H28	1.093746
C13	C16	1.386373
C13	H29	1.081148
C14	C17	1.385420
C14	H30	1.083119
C15	H33	1.091612
C15	H31	1.091566
C15	H32	1.090554
C16	C19	1.384061
C16	H34	1.081117
C17	C19	1.385096
C17	H35	1.081158
C18	H36	1.078891
C20	H37	1.078629

Solvation input


CPCM Dielectric	-0.02990121Eh
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	-1261.10360346	Eh
Nuclear Repulsion	1642.01241029	Eh
Electronic Energy	-2903.11601375	Eh
One Electron Energy	-4980.64133271	Eh
Two Electron Energy	2077.52531896	Eh
Potential Energy	-2518.04699201	Eh
Kinetic Energy	1256.94338854	Eh
Virial Ratio	2.00330979
Dispersion correction	-0.019964955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.66163	-34.34185	0.31978
y	-9.75225	9.43000	-0.32225
z	-9.88429	9.52276	-0.36153
μ [Debye]			1.47515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10360346	Eh
Final Single Point Energy	-1261.12356842
CPCM Dielectric	-0.02990121	Eh
Nuclear Repulsion	1642.01241029	Eh
Dispersion correction	-0.019964955	Eh

Report data

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