myclobutanil_CONF24_octanol

Title:	myclobutanil_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436171
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_CONF24_octanol
Cl	-1.874219	4.936626	0.648446
N	-0.879507	-3.003898	-0.373195
N	-0.616895	-3.510088	-1.582082
N	-0.508039	-5.111572	-0.021739
N	1.270978	-1.692783	2.132039
C	0.111223	-0.723684	0.000877
C	1.074396	-0.857718	-1.206275
C	-1.157032	-1.604164	-0.187128
C	2.174751	0.192369	-1.314851
C	-0.364012	0.708429	0.200814
C	3.156506	0.269230	-0.151983
C	0.779859	-1.228985	1.201423
C	-0.241420	1.381127	1.409768
C	-0.965341	1.368620	-0.869187
C	4.322535	1.198111	-0.456232
C	-0.702609	2.682148	1.554924
C	-1.432228	2.665083	-0.739848
C	-0.809598	-3.971649	0.547869
C	-1.296010	3.314688	0.477473
C	-0.396458	-4.772065	-1.321802
H	0.468490	-0.822499	-2.114161
H	1.521623	-1.853536	-1.187520
H	-1.707570	-1.254145	-1.058446
H	-1.806890	-1.495710	0.680167
H	1.735187	1.179735	-1.481753
H	2.730576	-0.040358	-2.228225
H	3.535613	-0.729932	0.082823
H	2.652226	0.625406	0.750349
H	0.217276	0.906989	2.268056
H	-1.071246	0.882522	-1.831039
H	5.008827	1.265723	0.388976
H	3.977333	2.209928	-0.678895
H	4.895395	0.849423	-1.317844
H	-0.595125	3.188240	2.504488
H	-1.893437	3.159835	-1.583675
H	-0.994157	-3.801358	1.597609
H	-0.157789	-5.479663	-2.100948

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	1.730387
N2	C8	1.439061
N2	N3	1.336638
N2	C18	1.337830
N3	C20	1.307258
N4	C18	1.309510
N4	C20	1.348287
N5	C12	1.149936
C6	C12	1.464143
C6	C7	1.550124
C6	C10	1.522094
C6	C8	1.555333
C7	C9	1.524878
C7	H22	1.091795
C7	H21	1.092071
C8	H24	1.089164
C8	H23	1.088485
C9	C11	1.523815
C9	H25	1.093602
C9	H26	1.094237
C10	C13	1.388928
C10	C14	1.393682
C11	H28	1.093326
C11	C15	1.521516
C11	H27	1.094158
C13	H29	1.082528
C13	C16	1.387956
C14	H30	1.082897
C14	C17	1.384026
C15	H33	1.091846
C15	H32	1.092024
C15	H31	1.090846
C16	C19	1.383160
C16	H34	1.081367
C17	C19	1.386511
C17	H35	1.081451
C18	H36	1.079359
C20	H37	1.079225

Solvation input


CPCM Dielectric	-0.02678589Eh
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	-1261.11150312	Eh
Nuclear Repulsion	1623.73867410	Eh
Electronic Energy	-2884.85017722	Eh
One Electron Energy	-4944.22871414	Eh
Two Electron Energy	2059.37853692	Eh
Potential Energy	-2518.02717485	Eh
Kinetic Energy	1256.91567173	Eh
Virial Ratio	2.00333820
Dispersion correction	-0.019606565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.23542	-21.03383	-0.79841
y	-7.56620	8.95466	1.38846
z	-8.10920	7.09361	-1.01559
μ [Debye]			4.82051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11150312	Eh
Final Single Point Energy	-1261.13110969
CPCM Dielectric	-0.02678589	Eh
Nuclear Repulsion	1623.7386741	Eh
Dispersion correction	-0.019606565	Eh

Report data

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