myclobutanil_CONF11_octanol

Title:	myclobutanil_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436179
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_CONF11_octanol
Cl	-2.672683	3.570238	0.053099
N	-0.774915	-2.474780	-0.508378
N	-1.866090	-1.926257	-1.048104
N	-2.416079	-3.183779	0.719849
N	1.884168	-1.971102	2.090392
C	1.235692	-1.014580	-0.253923
C	2.553656	-0.697967	-1.001543
C	0.537134	-2.173173	-1.015668
C	3.555959	0.205971	-0.291421
C	0.279637	0.163614	-0.137664
C	3.134153	1.654863	-0.073625
C	1.594255	-1.522227	1.071875
C	-0.069655	0.868824	-1.285548
C	-0.314122	0.521352	1.065422
C	4.281423	2.504602	0.451825
C	-0.971466	1.916525	-1.235166
C	-1.222607	1.567789	1.133520
C	-1.117753	-3.218556	0.549722
C	-1.542838	2.260098	-0.019670
C	-2.823568	-2.378355	-0.281953
H	2.293685	-0.276130	-1.974710
H	3.042451	-1.653082	-1.211166
H	1.152895	-3.071235	-0.975243
H	0.430548	-1.893922	-2.062348
H	4.463287	0.195791	-0.902664
H	3.846994	-0.239468	0.665385
H	2.299674	1.710185	0.628281
H	2.767378	2.076197	-1.014556
H	0.357172	0.612164	-2.246562
H	-0.078855	-0.003575	1.982464
H	4.655004	2.124924	1.405282
H	3.968911	3.537546	0.612145
H	5.120998	2.520459	-0.246499
H	-1.226141	2.454779	-2.137911
H	-1.670059	1.831477	2.082071
H	-0.403828	-3.767105	1.144770
H	-3.858366	-2.127136	-0.456708

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	1.731563
N2	N3	1.335232
N2	C18	1.338027
N2	C8	1.438674
N3	C20	1.306960
N4	C18	1.309887
N4	C20	1.348467
N5	C12	1.150181
C6	C12	1.464245
C6	C7	1.547969
C6	C8	1.552603
C6	C10	1.521742
C7	H22	1.093210
C7	H21	1.092056
C7	C9	1.525119
C8	H24	1.088522
C8	H23	1.089638
C9	H25	1.094059
C9	C11	1.524678
C9	H26	1.094804
C10	C14	1.388504
C10	C13	1.391748
C11	C15	1.521309
C11	H28	1.094257
C11	H27	1.091828
C13	H29	1.082406
C13	C16	1.383286
C14	C17	1.387448
C14	H30	1.082527
C15	H32	1.091027
C15	H31	1.092153
C15	H33	1.092151
C16	C19	1.386340
C16	H34	1.081446
C17	C19	1.382638
C17	H35	1.081431
C18	H36	1.079202
C20	H37	1.079100

Solvation input


CPCM Dielectric	-0.02852697Eh
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	-1261.11084155	Eh
Nuclear Repulsion	1669.28513325	Eh
Electronic Energy	-2930.39597481	Eh
One Electron Energy	-5035.81059293	Eh
Two Electron Energy	2105.41461812	Eh
Potential Energy	-2518.03935494	Eh
Kinetic Energy	1256.92851339	Eh
Virial Ratio	2.00332742
Dispersion correction	-0.020912446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.17389	-27.42898	1.74491
y	-1.30024	1.43963	0.13940
z	-4.42038	2.39341	-2.02696
μ [Debye]			6.80742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11084155	Eh
Final Single Point Energy	-1261.131754
CPCM Dielectric	-0.02852697	Eh
Nuclear Repulsion	1669.28513325	Eh
Dispersion correction	-0.020912446	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License