myclobutanil_CONF2_octanol

Title:	myclobutanil_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436174
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_CONF2_octanol
Cl	-3.134145	3.383744	0.640194
N	-0.635588	-2.405003	-0.471587
N	-0.248521	-2.699229	-1.716418
N	-2.450863	-2.303014	-1.654390
N	2.411061	-1.036970	2.891103
C	1.060677	-0.953502	0.653762
C	2.100137	-0.858167	-0.483797
C	0.297877	-2.313346	0.616119
C	2.926726	0.420615	-0.480876
C	0.052669	0.187825	0.665789
C	3.936521	0.444328	-1.621933
C	1.806806	-0.978156	1.914764
C	-0.433461	0.701018	-0.533801
C	-0.473461	0.678783	1.855988
C	4.725459	1.742981	-1.676852
C	-1.412144	1.681079	-0.549509
C	-1.451175	1.661959	1.857688
C	-1.950775	-2.164193	-0.452376
C	-1.914698	2.156198	0.650630
C	-1.367694	-2.624727	-2.389575
H	1.587901	-0.969762	-1.440196
H	2.760848	-1.725685	-0.402352
H	-0.262588	-2.442132	1.541049
H	1.009448	-3.134640	0.539775
H	3.457583	0.525234	0.470962
H	2.272671	1.293364	-0.562486
H	3.414839	0.295044	-2.572265
H	4.625053	-0.399559	-1.517250
H	-0.055089	0.349908	-1.484681
H	-0.128774	0.303914	2.811881
H	5.278818	1.914657	-0.751356
H	4.067483	2.600919	-1.829694
H	5.448395	1.735743	-2.493911
H	-1.774672	2.064923	-1.493220
H	-1.840856	2.033452	2.795497
H	-2.488179	-1.906948	0.447241
H	-1.407239	-2.819644	-3.450084

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	1.730326
N2	C18	1.337189
N2	N3	1.336411
N2	C8	1.436267
N3	C20	1.308143
N4	C20	1.348055
N4	C18	1.309273
N5	C12	1.149705
C6	C10	1.522778
C6	C12	1.465415
C6	C8	1.559633
C6	C7	1.543893
C7	H22	1.093508
C7	H21	1.090660
C7	C9	1.522676
C8	H24	1.089351
C8	H23	1.089129
C9	H25	1.094874
C9	H26	1.093681
C9	C11	1.523896
C10	C14	1.390837
C10	C13	1.392374
C11	H27	1.094335
C11	C15	1.520506
C11	H28	1.094157
C13	H29	1.081950
C13	C16	1.385131
C14	C17	1.386565
C14	H30	1.083082
C15	H31	1.091889
C15	H33	1.090997
C15	H32	1.091948
C16	C19	1.385147
C16	H34	1.081366
C17	C19	1.384238
C17	H35	1.081362
C18	H36	1.079022
C20	H37	1.078998

Solvation input


CPCM Dielectric	-0.02639520Eh
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	-1261.11347192	Eh
Nuclear Repulsion	1645.92548270	Eh
Electronic Energy	-2907.03895462	Eh
One Electron Energy	-4988.49812288	Eh
Two Electron Energy	2081.45916827	Eh
Potential Energy	-2518.03382228	Eh
Kinetic Energy	1256.92035036	Eh
Virial Ratio	2.00333603
Dispersion correction	-0.019943233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.71159	-28.55972	0.15187
y	-4.79083	4.53757	-0.25326
z	-9.68607	9.36056	-0.32551
μ [Debye]			1.11713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11347192	Eh
Final Single Point Energy	-1261.13341515
CPCM Dielectric	-0.0263952	Eh
Nuclear Repulsion	1645.9254827	Eh
Dispersion correction	-0.019943233	Eh

Report data

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