myclobutanil_CONF21_water

Title:	myclobutanil_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207573
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_CONF21_water
Cl	-3.026562	3.481329	0.356975
N	-0.737087	-2.420948	-0.771135
N	-0.817387	-3.457762	0.069041
N	-2.855673	-2.604089	-0.322861
N	1.691100	-2.053610	2.028086
C	1.122267	-0.854336	-0.224322
C	2.470158	-0.368471	-0.801690
C	0.528377	-1.894831	-1.205628
C	3.173249	0.687595	0.037279
C	0.117842	0.269448	-0.019377
C	4.499156	1.111410	-0.581765
C	1.414245	-1.525330	1.043452
C	-0.657589	0.372173	1.128544
C	-0.102403	1.176156	-1.054275
C	5.201938	2.188733	0.228902
C	-1.625848	1.358230	1.253171
C	-1.064509	2.165370	-0.945689
C	-1.956213	-1.917113	-0.980882
C	-1.821613	2.248227	0.212878
C	-2.101256	-3.529359	0.301479
H	2.290132	0.013748	-1.808903
H	3.117897	-1.240641	-0.922745
H	1.220362	-2.722623	-1.347379
H	0.387351	-1.413288	-2.171946
H	3.353697	0.306478	1.047399
H	2.530932	1.565555	0.149127
H	4.324306	1.474446	-1.598647
H	5.151154	0.238401	-0.677131
H	-0.526513	-0.317171	1.952649
H	0.471617	1.123502	-1.970550
H	6.148410	2.478176	-0.228982
H	5.418491	1.846374	1.242483
H	4.587649	3.087406	0.309968
H	-2.217904	1.421454	2.155555
H	-1.218403	2.860960	-1.759007
H	-2.141161	-1.074337	-1.628514
H	-2.514708	-4.288290	0.946688

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	1.730089
N2	C8	1.437700
N2	N3	1.336910
N2	C18	1.335706
N3	C20	1.306703
N4	C20	1.347245
N4	C18	1.309181
N5	C12	1.151187
C6	C8	1.548643
C6	C7	1.544742
C6	C10	1.521106
C6	C12	1.463808
C7	C9	1.521013
C7	H22	1.093115
C7	H21	1.092236
C8	H24	1.088826
C8	H23	1.088199
C9	C11	1.523438
C9	H25	1.094602
C9	H26	1.093570
C10	C14	1.393428
C10	C13	1.389089
C11	C15	1.520430
C11	H27	1.093808
C11	H28	1.093774
C13	C16	1.387576
C13	H29	1.082370
C14	C17	1.384190
C14	H30	1.082512
C15	H33	1.091575
C15	H32	1.091536
C15	H31	1.090525
C16	C19	1.382978
C16	H34	1.081122
C17	C19	1.386488
C17	H35	1.081210
C18	H36	1.078844
C20	H37	1.078524

Solvation input


CPCM Dielectric	-0.03706180Eh
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	-1261.10678000	Eh
Nuclear Repulsion	1642.21228488	Eh
Electronic Energy	-2903.31906488	Eh
One Electron Energy	-4981.23755274	Eh
Two Electron Energy	2077.91848786	Eh
Potential Energy	-2518.05730662	Eh
Kinetic Energy	1256.95052661	Eh
Virial Ratio	2.00330662
Dispersion correction	-0.019724638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.76928	-31.42500	1.34429
y	0.34295	1.05378	1.39672
z	-6.44580	3.74607	-2.69972
μ [Debye]			8.44797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10678	Eh
Final Single Point Energy	-1261.12650464
CPCM Dielectric	-0.0370618	Eh
Nuclear Repulsion	1642.21228488	Eh
Dispersion correction	-0.019724638	Eh

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