myclobutanil_CONF46_gas

Title:	myclobutanil_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207637
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF46_gas
Cl	-1.551161	4.977386	0.502225
N	-0.898971	-2.949955	-0.634904
N	-0.434073	-3.501367	-1.763752
N	-0.908660	-5.089651	-0.254832
N	0.625325	-1.882551	2.413974
C	0.192430	-0.787879	0.080575
C	1.442769	-0.992818	-0.807691
C	-1.044620	-1.527222	-0.509899
C	2.783724	-0.575441	-0.205946
C	-0.217785	0.674244	0.225492
C	3.034927	0.913761	0.018324
C	0.448533	-1.382178	1.393840
C	-0.487275	1.417090	-0.921147
C	-0.386385	1.290112	1.459989
C	3.056001	1.740474	-1.258948
C	-0.897505	2.736465	-0.845253
C	-0.792093	2.612539	1.551808
C	-1.176054	-3.917648	0.255834
C	-1.045600	3.331929	0.397010
C	-0.455260	-4.781456	-1.488078
H	1.266665	-0.486212	-1.759608
H	1.504559	-2.053462	-1.054059
H	-1.250811	-1.133361	-1.503402
H	-1.911820	-1.316543	0.116846
H	3.557838	-0.955826	-0.879194
H	2.932764	-1.111724	0.735235
H	4.003228	1.010330	0.516190
H	2.306123	1.330025	0.715939
H	-0.372656	0.975375	-1.903390
H	-0.189995	0.747745	2.375683
H	3.308827	2.779347	-1.047570
H	2.088871	1.746327	-1.761664
H	3.794604	1.358434	-1.966217
H	-1.097871	3.297561	-1.747319
H	-0.909008	3.077476	2.520735
H	-1.560077	-3.720110	1.244842
H	-0.140586	-5.522739	-2.205566

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	1.724584
N2	C8	1.435621
N2	C18	1.344105
N2	N3	1.339583
N3	C20	1.309608
N4	C20	1.349612
N4	C18	1.306090
N5	C12	1.149914
C6	C8	1.557427
C6	C7	1.547373
C6	C10	1.525477
C6	C12	1.464051
C7	C9	1.527894
C7	H21	1.092615
C7	H22	1.090633
C8	H24	1.090519
C8	H23	1.088434
C9	C11	1.526801
C9	H25	1.094170
C9	H26	1.093451
C10	C13	1.392561
C10	C14	1.389857
C11	C15	1.521618
C11	H27	1.093070
C11	H28	1.091374
C13	C16	1.383763
C13	H29	1.083075
C14	C17	1.386305
C14	H30	1.082232
C15	H33	1.091659
C15	H32	1.089999
C15	H31	1.089889
C16	C19	1.385542
C16	H34	1.081064
C17	C19	1.383960
C17	H35	1.081044
C18	H36	1.079181
C20	H37	1.078568

Total SCF energy

	Value	Units
Total Energy	-1261.08399045	Eh
Nuclear Repulsion	1636.35490275	Eh
Electronic Energy	-2897.43889319	Eh
One Electron Energy	-4969.56302170	Eh
Two Electron Energy	2072.12412850	Eh
Potential Energy	-2518.00787403	Eh
Kinetic Energy	1256.92388359	Eh
Virial Ratio	2.00330975
Dispersion correction	-0.020529904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.66895	-18.77351	-0.10456
y	-6.60645	7.83281	1.22636
z	-7.75375	6.95838	-0.79537
μ [Debye]			3.72485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08399045	Eh
Nuclear Repulsion	1636.35490275	Eh
Dispersion correction	-0.020529904	Eh

Report data

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