myclobutanil_CONF18_octanol

Title:	myclobutanil_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436176
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_CONF18_octanol
Cl	-3.812231	2.987460	0.649669
N	-0.250951	-2.120043	-0.462763
N	0.170425	-2.299148	-1.718143
N	-2.067017	-2.323947	-1.631520
N	2.443655	-0.204657	2.944801
C	1.170587	-0.418868	0.669453
C	2.165673	-0.096965	-0.468554
C	0.662298	-1.890459	0.622558
C	3.503948	-0.822892	-0.381378
C	-0.041698	0.506869	0.676921
C	4.330485	-0.684398	-1.657159
C	1.885461	-0.285282	1.942980
C	-0.763139	0.720886	1.847826
C	-0.513189	1.071763	-0.503166
C	4.666408	0.751545	-2.030397
C	-1.919246	1.484566	1.849735
C	-1.670835	1.834789	-0.518667
C	-1.586930	-2.129533	-0.428447
C	-2.366566	2.035628	0.660467
C	-0.951136	-2.417027	-2.381315
H	2.328503	0.983352	-0.468305
H	1.688788	-0.346257	-1.417745
H	0.137674	-2.127264	1.547332
H	1.494956	-2.585377	0.532673
H	3.351376	-1.888478	-0.188406
H	4.083421	-0.438173	0.463074
H	3.799911	-1.163759	-2.485195
H	5.257660	-1.247690	-1.526115
H	-0.435160	0.295781	2.788549
H	0.009140	0.929490	-1.438550
H	3.779393	1.326370	-2.300426
H	5.340518	0.784514	-2.887400
H	5.159131	1.273453	-1.207087
H	-2.459886	1.642295	2.772564
H	-2.020211	2.262460	-1.448197
H	-2.151589	-2.004496	0.482326
H	-0.965420	-2.583553	-3.447252

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	1.730910
N2	N3	1.336269
N2	C18	1.336453
N2	C8	1.436890
N3	C20	1.308278
N4	C18	1.309834
N4	C20	1.347608
N5	C12	1.149664
C6	C8	1.557606
C6	C7	1.545599
C6	C12	1.466547
C6	C10	1.525346
C7	H22	1.091114
C7	H21	1.092519
C7	C9	1.524975
C8	H24	1.088260
C8	H23	1.089272
C9	H25	1.093613
C9	C11	1.526421
C9	H26	1.094028
C10	C13	1.391869
C10	C14	1.390688
C11	H28	1.092760
C11	H27	1.094047
C11	C15	1.521211
C13	C16	1.385566
C13	H29	1.083164
C14	H30	1.080746
C14	C17	1.386576
C15	H33	1.092247
C15	H31	1.090933
C15	H32	1.090855
C16	C19	1.384963
C16	H34	1.081103
C17	H35	1.081199
C17	C19	1.383739
C18	H36	1.078880
C20	H37	1.078961

Solvation input


CPCM Dielectric	-0.02644666Eh
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	-1261.11099787	Eh
Nuclear Repulsion	1648.21185934	Eh
Electronic Energy	-2909.32285722	Eh
One Electron Energy	-4993.10527383	Eh
Two Electron Energy	2083.78241662	Eh
Potential Energy	-2518.03333615	Eh
Kinetic Energy	1256.92233827	Eh
Virial Ratio	2.00333247
Dispersion correction	-0.020218795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.73169	-31.41584	0.31586
y	-8.61266	8.24856	-0.36410
z	-10.44113	10.07037	-0.37076
μ [Debye]			1.54570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11099787	Eh
Final Single Point Energy	-1261.13121667
CPCM Dielectric	-0.02644666	Eh
Nuclear Repulsion	1648.21185934	Eh
Dispersion correction	-0.020218795	Eh

Report data

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