myclobutanil_CONF37_gas

Title:	myclobutanil_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436194
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_CONF37_gas
Cl	-2.193806	4.941947	0.542013
N	-0.662157	-2.929712	-0.336313
N	-0.539110	-3.408225	-1.580734
N	-0.053344	-4.999472	-0.078655
N	1.400458	-1.385503	2.183230
C	0.169677	-0.584924	0.021055
C	1.106348	-0.694392	-1.208211
C	-1.034270	-1.561718	-0.109637
C	2.133575	0.422348	-1.373451
C	-0.402285	0.816196	0.186320
C	3.210488	0.539404	-0.297805
C	0.885210	-0.998439	1.230428
C	-0.281010	1.545106	1.362013
C	-1.091509	1.392612	-0.878966
C	4.094960	-0.692052	-0.163000
C	-0.829031	2.814287	1.477806
C	-1.644482	2.656247	-0.777576
C	-0.364588	-3.896518	0.548765
C	-1.510067	3.364449	0.407090
C	-0.173069	-4.648906	-1.376521
H	0.473544	-0.721026	-2.098480
H	1.601725	-1.666440	-1.185215
H	-1.654866	-1.253871	-0.949164
H	-1.644371	-1.501657	0.792304
H	1.618013	1.381167	-1.467691
H	2.624622	0.254801	-2.336863
H	2.765033	0.784943	0.669425
H	3.835033	1.399549	-0.552365
H	0.249117	1.133403	2.211053
H	-1.194529	0.861334	-1.817290
H	4.899073	-0.516602	0.551205
H	4.554871	-0.952839	-1.118093
H	3.545061	-1.563783	0.190606
H	-0.722765	3.368724	2.399730
H	-2.173362	3.089264	-1.615091
H	-0.386063	-3.748721	1.617601
H	0.007802	-5.330305	-2.192794

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	1.724588
N2	C8	1.435708
N2	N3	1.338917
N2	C18	1.344107
N3	C20	1.309572
N4	C18	1.306536
N4	C20	1.349699
N5	C12	1.150274
C6	C12	1.464775
C6	C7	1.549332
C6	C8	1.555858
C6	C10	1.522363
C7	H22	1.091240
C7	H21	1.092579
C7	C9	1.526305
C8	H24	1.090563
C8	H23	1.088446
C9	C11	1.526584
C9	H26	1.094240
C9	H25	1.092712
C10	C14	1.393599
C10	C13	1.388622
C11	H27	1.092819
C11	H28	1.093026
C11	C15	1.522152
C13	C16	1.387283
C13	H29	1.082314
C14	H30	1.083200
C14	C17	1.383052
C15	H32	1.091664
C15	H33	1.089652
C15	H31	1.089711
C16	H34	1.081035
C16	C19	1.383084
C17	C19	1.386741
C17	H35	1.081041
C18	H36	1.079220
C20	H37	1.078573

Total SCF energy

	Value	Units
Total Energy	-1261.08488311	Eh
Nuclear Repulsion	1632.45858994	Eh
Electronic Energy	-2893.54347306	Eh
One Electron Energy	-4961.86401811	Eh
Two Electron Energy	2068.32054505	Eh
Potential Energy	-2518.00696781	Eh
Kinetic Energy	1256.92208469	Eh
Virial Ratio	2.00331190
Dispersion correction	-0.020183201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.50487	-21.01781	-0.51295
y	-11.25893	12.33775	1.07882
z	-7.37598	6.67745	-0.69854
μ [Debye]			3.51735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08488311	Eh
Final Single Point Energy	-1261.10506631
Nuclear Repulsion	1632.45858994	Eh
Dispersion correction	-0.020183201	Eh

Report data

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