myclobutanil_CONF22_octanol

Title:	myclobutanil_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207607
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_CONF22_octanol
Cl	-2.976526	3.552830	0.320713
N	-0.755250	-2.447851	-0.690465
N	-0.781497	-3.489022	0.145680
N	-2.850335	-2.705038	-0.194045
N	1.686580	-2.011608	2.038223
C	1.103848	-0.854775	-0.231745
C	2.446950	-0.386528	-0.836183
C	0.487852	-1.915918	-1.177994
C	3.159335	0.688397	-0.028466
C	0.111296	0.282415	-0.038261
C	4.487069	1.090893	-0.658474
C	1.407097	-1.500698	1.047219
C	-0.138042	1.148783	-1.101081
C	-0.615649	0.446630	1.133772
C	5.193704	2.185649	0.125707
C	-1.082132	2.155503	-0.998149
C	-1.565441	1.451366	1.253051
C	-1.996590	-1.984984	-0.877258
C	-1.792475	2.298994	0.184111
C	-2.055258	-3.608171	0.414953
H	2.258171	-0.027089	-1.850586
H	3.092847	-1.262265	-0.942823
H	1.181536	-2.742319	-1.323500
H	0.313184	-1.455318	-2.149363
H	3.339418	0.333139	0.991202
H	2.521096	1.571902	0.062056
H	4.315352	1.429569	-1.684686
H	5.136652	0.213573	-0.731375
H	0.401858	1.052370	-2.034731
H	-0.459615	-0.207829	1.981765
H	6.142921	2.458904	-0.337288
H	5.407263	1.869000	1.148563
H	4.584546	3.090019	0.182793
H	-1.258518	2.818541	-1.834159
H	-2.120663	1.560678	2.174564
H	-2.223612	-1.145088	-1.515520
H	-2.428476	-4.380126	1.069851

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	1.729954
N2	C8	1.437338
N2	C18	1.337932
N2	N3	1.335614
N3	C20	1.307353
N4	C20	1.348583
N4	C18	1.309251
N5	C12	1.149447
C6	C8	1.549472
C6	C7	1.545485
C6	C10	1.521774
C6	C12	1.464556
C7	C9	1.521632
C7	H22	1.093376
C7	H21	1.092633
C8	H24	1.089137
C8	H23	1.088719
C9	C11	1.523742
C9	H25	1.094697
C9	H26	1.093675
C10	C13	1.393682
C10	C14	1.388912
C11	C15	1.520777
C11	H27	1.094212
C11	H28	1.094058
C13	C16	1.383975
C13	H29	1.082816
C14	C17	1.387742
C14	H30	1.082476
C15	H33	1.091887
C15	H32	1.091837
C15	H31	1.090892
C16	C19	1.386692
C16	H34	1.081501
C17	C19	1.382986
C17	H35	1.081391
C18	H36	1.079047
C20	H37	1.078934

Solvation input


CPCM Dielectric	-0.03188652Eh
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	-1261.11446478	Eh
Nuclear Repulsion	1639.11690073	Eh
Electronic Energy	-2900.23136551	Eh
One Electron Energy	-4975.10701504	Eh
Two Electron Energy	2074.87564952	Eh
Potential Energy	-2518.04575885	Eh
Kinetic Energy	1256.93129407	Eh
Virial Ratio	2.00332808
Dispersion correction	-0.019602055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.46824	-31.22759	1.24065
y	0.03326	1.29136	1.32462
z	-6.85927	4.26972	-2.58956
μ [Debye]			8.03773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11446478	Eh
Final Single Point Energy	-1261.13406684
CPCM Dielectric	-0.03188652	Eh
Nuclear Repulsion	1639.11690073	Eh
Dispersion correction	-0.019602055	Eh

Report data

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