myclobutanil_CONF83_octanol

Title:	myclobutanil_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207585
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_CONF83_octanol
Cl	-3.599629	3.257941	0.423175
N	-0.418742	-2.139657	-0.829551
N	-0.447708	-3.186972	-0.001966
N	-2.513943	-2.681792	-0.699494
N	1.671051	-1.648732	2.234449
C	1.174730	-0.409909	-0.013481
C	2.475631	0.333301	-0.405337
C	0.808717	-1.444971	-1.106822
C	3.733387	-0.526786	-0.472102
C	0.002441	0.549959	0.158280
C	4.957534	0.264153	-0.928530
C	1.433618	-1.114990	1.244455
C	-0.915854	0.414183	1.193424
C	-0.221406	1.537242	-0.798809
C	5.365120	1.385292	0.016734
C	-2.023868	1.243665	1.283654
C	-1.321989	2.374331	-0.721576
C	-1.659190	-1.844276	-1.231733
C	-2.219048	2.219913	0.323068
C	-1.721360	-3.479561	0.044327
H	2.611741	1.147327	0.308942
H	2.315595	0.797389	-1.380670
H	1.597024	-2.184858	-1.228592
H	0.698983	-0.916709	-2.053417
H	3.586408	-1.360448	-1.163531
H	3.942358	-0.970167	0.506030
H	4.776457	0.672110	-1.927667
H	5.792255	-0.433082	-1.034550
H	-0.789898	-0.345889	1.954009
H	0.457025	1.672258	-1.630646
H	4.622258	2.182966	0.062625
H	6.302386	1.842777	-0.303293
H	5.513174	1.013497	1.032948
H	-2.724944	1.118226	2.097329
H	-1.473168	3.136716	-1.473583
H	-1.882642	-1.030955	-1.904677
H	-2.094099	-4.304009	0.632086

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	1.730181
N2	C8	1.437402
N2	C18	1.337053
N2	N3	1.335142
N3	C20	1.307647
N4	C20	1.348293
N4	C18	1.309700
N5	C12	1.149497
C6	C8	1.549424
C6	C7	1.548630
C6	C10	1.524831
C6	C12	1.465116
C7	C9	1.525175
C7	H22	1.091908
C7	H21	1.091494
C8	H24	1.089562
C8	H23	1.087975
C9	C11	1.527235
C9	H26	1.094074
C9	H25	1.093009
C10	C14	1.393146
C10	C13	1.390404
C11	C15	1.522039
C11	H27	1.094300
C11	H28	1.092765
C13	C16	1.387039
C13	H29	1.082619
C14	C17	1.384906
C14	H30	1.081874
C15	H33	1.092173
C15	H31	1.090978
C15	H32	1.090953
C16	C19	1.383431
C16	H34	1.081346
C17	C19	1.385583
C17	H35	1.081481
C18	H36	1.079016
C20	H37	1.078939

Solvation input


CPCM Dielectric	-0.03228399Eh
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	-1261.11156244	Eh
Nuclear Repulsion	1637.79989056	Eh
Electronic Energy	-2898.91145300	Eh
One Electron Energy	-4972.48109801	Eh
Two Electron Energy	2073.56964501	Eh
Potential Energy	-2518.03722543	Eh
Kinetic Energy	1256.92566300	Eh
Virial Ratio	2.00333027
Dispersion correction	-0.019676279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.99261	-34.57210	1.42051
y	-2.53125	4.07904	1.54779
z	-7.62189	5.18996	-2.43193
μ [Debye]			8.16855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11156244	Eh
Final Single Point Energy	-1261.13123872
CPCM Dielectric	-0.03228399	Eh
Nuclear Repulsion	1637.79989056	Eh
Dispersion correction	-0.019676279	Eh

Report data

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