butachlor_CONF236_gas

Title:	butachlor_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368889
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
butachlor_CONF236_gas
Cl	-0.906895	1.057752	2.674402
O	1.885429	-0.246964	-1.384579
O	0.672045	2.683046	0.091591
N	-0.179259	0.704914	-0.621447
C	-1.200739	-0.289813	-0.543477
C	-0.985176	-1.455546	0.205344
C	-2.390304	-0.088133	-1.255086
C	0.307484	-1.703924	0.940542
C	-2.648579	1.132160	-2.101529
C	0.810141	0.574515	-1.682773
C	-1.998873	-2.408084	0.230985
C	-3.377917	-1.064671	-1.192179
C	3.991094	-0.690895	-0.379151
C	2.867332	0.314190	-0.537558
C	-3.184302	-2.217701	-0.456417
C	-0.171915	1.819415	0.171553
C	5.161640	-0.153314	0.439597
C	0.178721	-2.542090	2.205283
C	-2.506538	0.845607	-3.595788
C	-1.301713	1.956500	1.182869
C	4.815329	0.184136	1.884875
H	0.763208	-0.751862	1.204810
H	1.009391	-2.183272	0.253691
H	-1.985416	1.954447	-1.832449
H	-3.663639	1.486690	-1.905253
H	1.134573	1.581337	-1.963182
H	0.309477	0.113905	-2.534146
H	-1.865078	-3.315903	0.803068
H	-4.308496	-0.912938	-1.726502
H	4.345626	-0.983287	-1.370950
H	3.600256	-1.598771	0.091678
H	2.443082	0.567806	0.439922
H	3.252064	1.250551	-0.966215
H	-3.960124	-2.971023	-0.413822
H	5.960478	-0.898530	0.429465
H	5.575566	0.732017	-0.052579
H	-0.105209	-3.574630	2.001453
H	-0.557679	-2.117874	2.887821
H	1.135357	-2.575272	2.726311
H	-3.191195	0.060125	-3.915330
H	-1.497561	0.518251	-3.845637
H	-2.721907	1.737455	-4.184367
H	-1.385105	3.007063	1.448072
H	-2.260423	1.589834	0.824968
H	4.370406	-0.672692	2.394437
H	4.110198	1.012310	1.959740
H	5.706201	0.470807	2.443748

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	C20	1.785581
O2	C14	1.412966
O2	C10	1.385638
O3	C16	1.210174
N4	C16	1.367851
N4	C5	1.427929
N4	C10	1.456822
C5	C7	1.400759
C5	C6	1.402189
C6	C11	1.391247
C6	C8	1.507706
C7	C12	1.390310
C7	C9	1.507411
C8	H22	1.088092
C8	C18	1.522719
C8	H23	1.092800
C9	H24	1.090112
C9	C19	1.528103
C9	H25	1.092960
C10	H26	1.094338
C10	H27	1.089799
C11	C15	1.383477
C11	H28	1.081349
C12	C15	1.381416
C12	H29	1.083744
C13	C17	1.526276
C13	H31	1.094839
C13	H30	1.093093
C13	C14	1.515958
C14	H33	1.099335
C14	H32	1.095343
C15	H34	1.082224
C16	C20	1.522497
C17	H36	1.094250
C17	C21	1.524018
C17	H35	1.092516
C18	H37	1.090093
C18	H39	1.089827
C18	H38	1.090001
C19	H41	1.089780
C19	H42	1.090047
C19	H40	1.089883
C20	H43	1.086724
C20	H44	1.087043
C21	H46	1.090269
C21	H47	1.090033
C21	H45	1.091679

Total SCF energy

	Value	Units
Total Energy	-1328.97584495	Eh
Nuclear Repulsion	1985.18141516	Eh
Electronic Energy	-3314.15726011	Eh
One Electron Energy	-5761.44932290	Eh
Two Electron Energy	2447.29206279	Eh
Potential Energy	-2653.27893404	Eh
Kinetic Energy	1324.30308910	Eh
Virial Ratio	2.00352846
Dispersion correction	-0.027447999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.24600	-17.00099	-0.75499
y	-8.21615	7.75880	-0.45736
z	-8.61555	8.04281	-0.57274
μ [Debye]			2.67458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97584495	Eh
Final Single Point Energy	-1329.00329294
Nuclear Repulsion	1985.18141516	Eh
Dispersion correction	-0.027447999	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License