myclobutanil_CONF19_water

Title:	myclobutanil_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436150
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_CONF19_water
Cl	-3.090991	3.496204	0.196286
N	-0.622349	-2.455631	-0.316747
N	-1.903313	-2.074679	-0.298348
N	-1.346469	-2.857665	-2.326037
N	2.234863	-0.792488	3.086079
C	0.994550	-0.903711	0.785819
C	2.091713	-0.914130	-0.298802
C	0.237609	-2.264732	0.819220
C	2.959508	0.335868	-0.346894
C	0.003170	0.244059	0.645841
C	4.014899	0.244176	-1.441689
C	1.678304	-0.820331	2.078168
C	-0.602799	0.809393	1.762308
C	-0.377288	0.695006	-0.614251
C	4.875999	1.494138	-1.527163
C	-1.555254	1.808408	1.635012
C	-1.328345	1.691432	-0.759959
C	-0.307254	-2.914846	-1.531635
C	-1.909472	2.243564	0.369447
C	-2.290240	-2.334293	-1.518303
H	1.624395	-1.067762	-1.273554
H	2.719923	-1.791677	-0.125719
H	-0.376831	-2.331921	1.714321
H	0.962621	-3.077232	0.851555
H	3.454332	0.486102	0.617772
H	2.340854	1.221450	-0.515549
H	3.524604	0.071520	-2.404205
H	4.649449	-0.628428	-1.261937
H	-0.343737	0.478243	2.760409
H	0.058429	0.280516	-1.513671
H	4.271805	2.377154	-1.744013
H	5.626308	1.408795	-2.314091
H	5.403491	1.679478	-0.589562
H	-2.009503	2.238149	2.517044
H	-1.607926	2.029669	-1.748198
H	0.668979	-3.300445	-1.781537
H	-3.302444	-2.146953	-1.841065

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	1.730630
N2	C8	1.437495
N2	N3	1.336537
N2	C18	1.336457
N3	C20	1.305910
N4	C18	1.309317
N4	C20	1.347982
N5	C12	1.151702
C6	C8	1.557708
C6	C12	1.464458
C6	C7	1.542815
C6	C10	1.523090
C7	H22	1.093021
C7	H21	1.091847
C7	C9	1.522457
C8	H24	1.089424
C8	H23	1.087776
C9	H25	1.094533
C9	H26	1.093358
C9	C11	1.523428
C10	C13	1.390431
C10	C14	1.391378
C11	H27	1.093909
C11	C15	1.520264
C11	H28	1.093802
C13	H29	1.083042
C13	C16	1.386148
C14	C17	1.385137
C14	H30	1.081946
C15	H33	1.091648
C15	H32	1.090643
C15	H31	1.091692
C16	C19	1.384372
C16	H34	1.081203
C17	C19	1.384961
C17	H35	1.081289
C18	H36	1.078966
C20	H37	1.078809

Solvation input


CPCM Dielectric	-0.03334927Eh
Parameters:
Epsilon	78.3550
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	-1261.10383479	Eh
Nuclear Repulsion	1645.57734634	Eh
Electronic Energy	-2906.68118113	Eh
One Electron Energy	-4987.90290103	Eh
Two Electron Energy	2081.22171991	Eh
Potential Energy	-2518.03805434	Eh
Kinetic Energy	1256.93421956	Eh
Virial Ratio	2.00331729
Dispersion correction	-0.019864670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.23181	-29.16894	1.06287
y	-6.69494	5.94233	-0.75261
z	-8.42809	7.54212	-0.88597
μ [Debye]			4.00368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10383479	Eh
Final Single Point Energy	-1261.12369946
CPCM Dielectric	-0.03334927	Eh
Nuclear Repulsion	1645.57734634	Eh
Dispersion correction	-0.019864670	Eh

Report data

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