acetochlor_CONF13_gas

Title:	acetochlor_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369195
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF13_gas
Cl	0.309524	-1.714887	-2.300723
O	-2.417289	0.809530	1.009053
O	-1.494490	-2.400993	0.482254
N	-0.386261	-0.445687	0.760437
C	0.807203	0.319336	0.596674
C	0.913852	1.278058	-0.411021
C	1.848895	0.101778	1.511798
C	-0.190011	1.590001	-1.382327
C	-1.421561	0.084972	1.640166
C	2.103418	2.001091	-0.499994
C	3.013204	0.844803	1.389974
C	3.142550	1.790442	0.383688
C	1.716771	-0.925517	2.599074
C	-0.524538	-1.709241	0.264534
C	-0.864248	2.927261	-1.085813
C	0.597521	-2.235546	-0.617075
C	-3.564972	0.114557	0.550222
C	-3.578424	-0.080177	-0.952682
H	0.232239	1.607976	-2.389978
H	-0.936748	0.801072	-1.381911
H	-0.921223	0.772605	2.323537
H	-1.835687	-0.746462	2.218626
H	2.207985	2.741333	-1.284283
H	3.824774	0.682947	2.088434
H	4.056464	2.362634	0.293167
H	1.612170	-1.938705	2.204702
H	2.595020	-0.922332	3.242566
H	0.847732	-0.745635	3.233253
H	-1.633012	3.138117	-1.830147
H	-0.151484	3.752695	-1.104099
H	-1.343561	2.914037	-0.109100
H	0.561923	-3.321690	-0.598127
H	1.589608	-1.892211	-0.334039
H	-3.658873	-0.851756	1.054608
H	-4.427225	0.719099	0.843674
H	-2.782230	-0.739868	-1.294144
H	-4.524852	-0.532854	-1.251692
H	-3.488811	0.873136	-1.474252

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	C16	1.785693
O2	C17	1.417988
O2	C9	1.383749
O3	C14	1.211086
N4	C9	1.458550
N4	C14	1.364408
N4	C5	1.427037
C5	C6	1.394981
C5	C7	1.403533
C6	C10	1.394905
C6	C8	1.503083
C7	C13	1.501653
C7	C11	1.386558
C8	C15	1.526689
C8	H20	1.086290
C8	H19	1.092693
C9	H22	1.094257
C9	H21	1.090951
C10	H23	1.083514
C10	C12	1.380240
C11	C12	1.386930
C11	H24	1.082908
C12	H25	1.082052
C13	H27	1.088767
C13	H28	1.090765
C13	H26	1.092255
C14	C16	1.520936
C15	H30	1.090737
C15	H31	1.088064
C15	H29	1.090638
C16	H33	1.087302
C16	H32	1.086892
C17	H35	1.093190
C17	H34	1.094067
C17	C18	1.515527
C18	H36	1.088905
C18	H37	1.090894
C18	H38	1.090354

Total SCF energy

	Value	Units
Total Energy	-1211.02556127	Eh
Nuclear Repulsion	1586.82343015	Eh
Electronic Energy	-2797.84899142	Eh
One Electron Energy	-4809.25273676	Eh
Two Electron Energy	2011.40374534	Eh
Potential Energy	-2418.01992840	Eh
Kinetic Energy	1206.99436713	Eh
Virial Ratio	2.00333986
Dispersion correction	-0.023358155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.03132	7.86412	0.83280
y	11.09111	-10.68741	0.40369
z	6.94566	-6.35452	0.59114
μ [Debye]			2.79133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02556127	Eh
Final Single Point Energy	-1211.04891943
Nuclear Repulsion	1586.82343015	Eh
Dispersion correction	-0.023358155	Eh

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