myclobutanil_CONF31_octanol

Title:	myclobutanil_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436168
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_CONF31_octanol
Cl	-2.988342	3.524904	0.403509
N	-0.641493	-2.347036	-0.851272
N	-0.777169	-3.424950	-0.074813
N	-2.783555	-2.614837	-0.648609
N	1.511974	-2.153595	2.165063
C	1.165509	-0.824612	-0.058747
C	2.563207	-0.322056	-0.484939
C	0.654173	-1.800896	-1.147850
C	3.203342	0.657397	0.488828
C	0.153634	0.298285	0.118947
C	4.592458	1.110209	0.047868
C	1.333720	-1.566757	1.192862
C	-0.720797	0.345104	1.197400
C	0.033904	1.268274	-0.874322
C	4.601103	1.908786	-1.248066
C	-1.688281	1.335093	1.293786
C	-0.925665	2.262499	-0.792917
C	-1.847057	-1.869151	-1.179063
C	-1.784018	2.287597	0.295654
C	-2.075373	-3.548821	0.018223
H	2.467406	0.125777	-1.475875
H	3.211621	-1.193516	-0.612018
H	1.354614	-2.624223	-1.278553
H	0.594859	-1.262524	-2.092987
H	3.282068	0.192292	1.475462
H	2.562518	1.535015	0.613311
H	5.246656	0.238723	-0.051717
H	5.022564	1.720456	0.845795
H	-0.669862	-0.392843	1.987767
H	0.688031	1.265466	-1.737112
H	3.930534	2.768977	-1.187668
H	4.292534	1.310624	-2.107008
H	5.600088	2.288190	-1.467580
H	-2.358446	1.352018	2.142275
H	-0.999089	3.007224	-1.573681
H	-1.987070	-0.999593	-1.802526
H	-2.531506	-4.348442	0.580979

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	1.730017
N2	C8	1.437003
N2	C18	1.337612
N2	N3	1.335363
N3	C20	1.307415
N4	C20	1.348522
N4	C18	1.309373
N5	C12	1.149490
C6	C8	1.549432
C6	C12	1.464786
C6	C7	1.545238
C6	C10	1.521961
C7	C9	1.522276
C7	H22	1.093633
C7	H21	1.091644
C8	H23	1.088838
C8	H24	1.089333
C9	C11	1.526148
C9	H26	1.093785
C9	H25	1.093603
C10	C14	1.393484
C10	C13	1.389202
C11	H28	1.092740
C11	C15	1.522250
C11	H27	1.094249
C13	C16	1.387586
C13	H29	1.082516
C14	C17	1.384154
C14	H30	1.082726
C15	H31	1.092355
C15	H33	1.090919
C15	H32	1.091235
C16	H34	1.081361
C16	C19	1.383003
C17	H35	1.081480
C17	C19	1.386502
C18	H36	1.079093
C20	H37	1.078956

Solvation input


CPCM Dielectric	-0.03167887Eh
Parameters:
Epsilon	9.8629
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	-1261.11322122	Eh
Nuclear Repulsion	1647.84509249	Eh
Electronic Energy	-2908.95831371	Eh
One Electron Energy	-4992.52508438	Eh
Two Electron Energy	2083.56677067	Eh
Potential Energy	-2518.04454455	Eh
Kinetic Energy	1256.93132333	Eh
Virial Ratio	2.00332707
Dispersion correction	-0.020116999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.99180	-30.45528	1.53652
y	-0.15728	1.64498	1.48770
z	-7.86023	5.56225	-2.29798
μ [Debye]			7.97933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11322122	Eh
Final Single Point Energy	-1261.13333822
CPCM Dielectric	-0.03167887	Eh
Nuclear Repulsion	1647.84509249	Eh
Dispersion correction	-0.020116999	Eh

Report data

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