acetochlor_CONF27_gas

Title:	acetochlor_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369182
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_CONF27_gas
Cl	1.901917	-2.487523	-1.029556
O	-2.392678	0.474960	1.310358
O	-1.513893	-2.327904	-0.614544
N	-0.464297	-0.593266	0.403068
C	0.595281	0.360625	0.430514
C	0.502487	1.542057	-0.315537
C	1.691359	0.111009	1.265252
C	-0.672688	1.856943	-1.206696
C	-1.438239	-0.518784	1.480818
C	1.540472	2.463460	-0.217958
C	2.709136	1.054795	1.325275
C	2.636407	2.224109	0.590533
C	1.783066	-1.113960	2.128233
C	-0.596532	-1.539677	-0.573460
C	-0.280534	2.232604	-2.633144
C	0.489470	-1.580890	-1.637488
C	-3.483838	0.134027	0.480285
C	-4.469888	1.279499	0.494318
H	-1.362205	1.016300	-1.241419
H	-1.239755	2.676324	-0.756581
H	-0.897653	-0.268216	2.393757
H	-1.890713	-1.507564	1.598504
H	1.486648	3.388140	-0.778792
H	3.566808	0.867658	1.959771
H	3.434095	2.952833	0.650926
H	1.180826	-1.941017	1.762665
H	2.812809	-1.463762	2.189871
H	1.457926	-0.890496	3.147161
H	-1.169526	2.399203	-3.241284
H	0.302778	1.443751	-3.109941
H	0.313854	3.144679	-2.674898
H	0.838984	-0.598027	-1.943968
H	0.098272	-2.116591	-2.498500
H	-3.159434	-0.062778	-0.548322
H	-3.960515	-0.788119	0.837252
H	-5.322436	1.045001	-0.142870
H	-4.842201	1.472096	1.500260
H	-4.013162	2.196275	0.120075

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	1.785097
O2	C17	1.412759
O2	C9	1.388358
O3	C14	1.210182
N4	C14	1.366304
N4	C9	1.454529
N4	C5	1.425962
C5	C7	1.400172
C5	C6	1.400352
C6	C10	1.391373
C6	C8	1.508096
C7	C13	1.501231
C7	C11	1.389318
C8	H20	1.093414
C8	C15	1.526322
C8	H19	1.087805
C9	H21	1.090172
C9	H22	1.093741
C10	C12	1.382758
C10	H23	1.082804
C11	H24	1.083147
C11	C12	1.382907
C12	H25	1.082124
C13	H27	1.089280
C13	H28	1.092642
C13	H26	1.086442
C14	C16	1.520939
C15	H29	1.089907
C15	H31	1.089459
C15	H30	1.090815
C16	H33	1.086901
C16	H32	1.087249
C17	H35	1.097725
C17	H34	1.096359
C17	C18	1.511489
C18	H38	1.090475
C18	H37	1.089784
C18	H36	1.089879

Total SCF energy

	Value	Units
Total Energy	-1211.02637152	Eh
Nuclear Repulsion	1566.20015571	Eh
Electronic Energy	-2777.22652722	Eh
One Electron Energy	-4767.80074348	Eh
Two Electron Energy	1990.57421626	Eh
Potential Energy	-2418.01738570	Eh
Kinetic Energy	1206.99101419	Eh
Virial Ratio	2.00334332
Dispersion correction	-0.021808792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.08665	14.30447	0.21782
y	16.17833	-15.14777	1.03056
z	0.74087	-0.73812	0.00275
μ [Debye]			2.67736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02637152	Eh
Final Single Point Energy	-1211.04818031
Nuclear Repulsion	1566.20015571	Eh
Dispersion correction	-0.021808792	Eh

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