myclobutanil_CONF11_gas

Title:	myclobutanil_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436211
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_CONF11_gas
Cl	-2.648170	3.566824	0.091787
N	-0.770663	-2.481152	-0.521638
N	-1.855064	-1.965329	-1.111406
N	-2.435611	-3.127561	0.714923
N	1.900021	-2.012533	2.076902
C	1.242035	-1.026885	-0.253329
C	2.558295	-0.700004	-0.997966
C	0.540286	-2.182035	-1.020008
C	3.552813	0.210461	-0.283444
C	0.286164	0.150106	-0.131392
C	3.128638	1.662936	-0.093345
C	1.597269	-1.551637	1.067606
C	-0.082870	0.850739	-1.275070
C	-0.288337	0.513900	1.078664
C	4.267248	2.516817	0.445963
C	-0.979556	1.900642	-1.214748
C	-1.191197	1.563584	1.155380
C	-1.137338	-3.168571	0.574284
C	-1.529594	2.255791	0.007099
C	-2.827071	-2.379489	-0.338831
H	2.300180	-0.275294	-1.971352
H	3.056179	-1.651269	-1.208853
H	1.161769	-3.078260	-0.982596
H	0.427639	-1.898637	-2.065332
H	4.473587	0.191752	-0.874431
H	3.820642	-0.224246	0.684276
H	2.278069	1.727537	0.586625
H	2.781208	2.072813	-1.046441
H	0.322410	0.582594	-2.242391
H	-0.037818	-0.015291	1.988786
H	4.618988	2.145144	1.409664
H	3.953199	3.550494	0.588541
H	5.120454	2.522388	-0.234597
H	-1.255416	2.434862	-2.112990
H	-1.627565	1.835068	2.106333
H	-0.436587	-3.673592	1.221653
H	-3.858029	-2.137767	-0.543170

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	1.725454
N2	N3	1.337843
N2	C18	1.344634
N2	C8	1.434026
N3	C20	1.308892
N4	C18	1.306512
N4	C20	1.350278
N5	C12	1.150114
C6	C12	1.465068
C6	C7	1.547216
C6	C8	1.553905
C6	C10	1.521140
C7	H22	1.094197
C7	H21	1.092924
C7	C9	1.525960
C8	H24	1.088901
C8	H23	1.091265
C9	H25	1.094276
C9	C11	1.525040
C9	H26	1.094159
C10	C14	1.388032
C10	C13	1.391069
C11	C15	1.521972
C11	H28	1.094120
C11	H27	1.090871
C13	H29	1.082526
C13	C16	1.382021
C14	C17	1.386679
C14	H30	1.082185
C15	H32	1.089699
C15	H31	1.091138
C15	H33	1.091400
C16	C19	1.386212
C16	H34	1.080892
C17	C19	1.382828
C17	H35	1.080940
C18	H36	1.079437
C20	H37	1.078452

Total SCF energy

	Value	Units
Total Energy	-1261.08384344	Eh
Nuclear Repulsion	1669.96558573	Eh
Electronic Energy	-2931.04942917	Eh
One Electron Energy	-5037.16790345	Eh
Two Electron Energy	2106.11847428	Eh
Potential Energy	-2518.02148551	Eh
Kinetic Energy	1256.93764207	Eh
Virial Ratio	2.00329865
Dispersion correction	-0.020938928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.01670	-27.82293	1.19376
y	-1.17433	1.51139	0.33706
z	-4.49173	3.11032	-1.38141
μ [Debye]			4.71910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08384344	Eh
Final Single Point Energy	-1261.10478237
Nuclear Repulsion	1669.96558573	Eh
Dispersion correction	-0.020938928	Eh

Report data

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