myclobutanil_CONF61_octanol

Title:	myclobutanil_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207592
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_CONF61_octanol
Cl	-3.049311	3.549201	0.385376
N	-0.625396	-2.396379	-0.649886
N	-0.478745	-3.458862	0.146701
N	-2.604773	-2.759879	0.158553
N	2.021135	-1.770037	1.717333
C	1.170957	-0.667724	-0.494071
C	2.396539	-0.170979	-1.304119
C	0.500123	-1.800730	-1.317095
C	3.019250	1.152841	-0.869215
C	0.148405	0.424252	-0.223404
C	3.610164	1.218989	0.535835
C	1.638714	-1.266423	0.757317
C	-0.401719	0.640726	1.033160
C	-0.310642	1.194197	-1.290778
C	4.787414	0.282536	0.763678
C	-1.384525	1.601289	1.229377
C	-1.289492	2.155487	-1.111868
C	-1.899641	-1.987808	-0.629194
C	-1.822244	2.351528	0.153711
C	-1.688158	-3.641081	0.607664
H	2.077994	-0.068735	-2.344319
H	3.143509	-0.967909	-1.307988
H	1.221680	-2.586067	-1.535882
H	0.164730	-1.386448	-2.266588
H	2.283655	1.952481	-0.982622
H	3.809482	1.376675	-1.591676
H	2.837147	1.038676	1.287704
H	3.940928	2.246765	0.705038
H	-0.080387	0.061774	1.889392
H	0.090356	1.055213	-2.287031
H	5.200192	0.412507	1.765124
H	5.590564	0.481435	0.051008
H	4.514061	-0.768507	0.665987
H	-1.801108	1.750828	2.216020
H	-1.630592	2.742661	-1.953397
H	-2.259565	-1.147075	-1.201513
H	-1.921975	-4.443221	1.290131

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	1.730255
N2	C8	1.437623
N2	C18	1.338304
N2	N3	1.336012
N3	C20	1.307046
N4	C20	1.348481
N4	C18	1.309141
N5	C12	1.149567
C6	C8	1.552768
C6	C7	1.550801
C6	C10	1.520291
C6	C12	1.463970
C7	C9	1.526240
C7	H21	1.092676
C7	H22	1.092280
C8	H24	1.088878
C8	H23	1.088699
C9	C11	1.525687
C9	H26	1.093855
C9	H25	1.092422
C10	C14	1.393853
C10	C13	1.388687
C11	C15	1.521438
C11	H27	1.093332
C11	H28	1.092867
C13	C16	1.388197
C13	H29	1.082392
C14	C17	1.383559
C14	H30	1.082883
C15	H32	1.092021
C15	H31	1.090950
C15	H33	1.090393
C16	C19	1.382575
C16	H34	1.081373
C17	C19	1.387064
C17	H35	1.081339
C18	H36	1.078854
C20	H37	1.078824

Solvation input


CPCM Dielectric	-0.03149642Eh
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	-1261.10988647	Eh
Nuclear Repulsion	1667.67976972	Eh
Electronic Energy	-2928.78965619	Eh
One Electron Energy	-5032.38084361	Eh
Two Electron Energy	2103.59118742	Eh
Potential Energy	-2518.03995164	Eh
Kinetic Energy	1256.93006517	Eh
Virial Ratio	2.00332542
Dispersion correction	-0.021152148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.71320	-28.83058	0.88262
y	-3.17773	4.59717	1.41945
z	-5.83057	3.13601	-2.69455
μ [Debye]			8.05973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10988647	Eh
Final Single Point Energy	-1261.13103861
CPCM Dielectric	-0.03149642	Eh
Nuclear Repulsion	1667.67976972	Eh
Dispersion correction	-0.021152148	Eh

Report data

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