myclobutanil_CONF15_octanol

Title:	myclobutanil_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436178
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_CONF15_octanol
Cl	-2.138890	4.926856	0.549791
N	-0.723611	-2.957023	-0.553049
N	-0.229173	-3.377961	-1.721081
N	-0.346527	-5.073432	-0.264770
N	0.797650	-1.681441	2.466167
C	0.062966	-0.680311	0.165904
C	1.294656	-0.719373	-0.766042
C	-1.092905	-1.581228	-0.346193
C	2.425453	0.204720	-0.334918
C	-0.488526	0.733735	0.307193
C	3.642705	0.073726	-1.242240
C	0.475152	-1.211436	1.467530
C	-0.656849	1.359763	1.535359
C	-0.847900	1.427988	-0.846614
C	4.786929	0.981232	-0.819504
C	-1.164088	2.649197	1.618298
C	-1.357085	2.713010	-0.780506
C	-0.787402	-3.980099	0.305739
C	-1.510178	3.317362	0.457766
C	-0.016085	-4.648569	-1.500636
H	0.963384	-0.465924	-1.776116
H	1.666132	-1.744857	-0.818157
H	-1.458164	-1.191581	-1.294521
H	-1.919269	-1.549243	0.363190
H	2.722110	-0.021179	0.695157
H	2.085377	1.244285	-0.335057
H	3.354994	0.303112	-2.272856
H	3.984144	-0.965881	-1.246077
H	-0.391758	0.859567	2.457943
H	-0.727775	0.980580	-1.825177
H	5.123715	0.752410	0.193754
H	4.491904	2.032437	-0.837495
H	5.646957	0.871750	-1.481923
H	-1.282344	3.119304	2.584836
H	-1.626893	3.234066	-1.688730
H	-1.164098	-3.881804	1.311927
H	0.383112	-5.298575	-2.263681

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	1.730381
N2	N3	1.336397
N2	C18	1.337262
N2	C8	1.439437
N3	C20	1.307076
N4	C18	1.309667
N4	C20	1.347986
N5	C12	1.149863
C6	C12	1.464999
C6	C7	1.545027
C6	C8	1.552396
C6	C10	1.524346
C7	H22	1.091938
C7	H21	1.092807
C7	C9	1.522668
C8	H23	1.088377
C8	H24	1.089553
C9	H25	1.095486
C9	H26	1.093777
C9	C11	1.523842
C10	C14	1.393703
C10	C13	1.388753
C11	C15	1.520369
C11	H27	1.094333
C11	H28	1.094248
C13	C16	1.388096
C13	H29	1.082419
C14	H30	1.082677
C14	C17	1.383807
C15	H31	1.092006
C15	H32	1.091969
C15	H33	1.091070
C16	H34	1.081287
C16	C19	1.383133
C17	C19	1.386361
C17	H35	1.081280
C18	H36	1.078877
C20	H37	1.078936

Solvation input


CPCM Dielectric	-0.02674759Eh
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	-1261.11482290	Eh
Nuclear Repulsion	1603.19348905	Eh
Electronic Energy	-2864.30831195	Eh
One Electron Energy	-4903.04681059	Eh
Two Electron Energy	2038.73849864	Eh
Potential Energy	-2518.03232488	Eh
Kinetic Energy	1256.91750198	Eh
Virial Ratio	2.00333938
Dispersion correction	-0.018486656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.54981	-24.18434	-0.63454
y	-8.16178	9.52486	1.36308
z	-8.50382	7.41271	-1.09112
μ [Debye]			4.72198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1148229	Eh
Final Single Point Energy	-1261.13330956
CPCM Dielectric	-0.02674759	Eh
Nuclear Repulsion	1603.19348905	Eh
Dispersion correction	-0.018486656	Eh

Report data

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