pretilachlor_CONF749_gas

Title:	pretilachlor_CONF749_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366494
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
pretilachlor_CONF749_gas
Cl	-2.137766	-1.136918	2.900780
O	3.518590	-0.037647	-0.844442
O	0.821335	-2.407487	1.575130
N	0.193819	-0.454026	0.629153
C	-0.834400	0.417191	0.167073
C	-1.487844	0.153366	-1.041726
C	-1.154283	1.545519	0.939522
C	1.579898	-0.025770	0.486894
C	-1.159441	-1.027284	-1.921196
C	-0.425077	1.841252	2.225870
C	2.269358	-0.656680	-0.712689
C	-2.496634	1.021039	-1.451248
C	-2.151230	2.395186	0.479458
C	-0.058349	-1.650598	1.228709
C	-2.825382	2.132758	-0.701447
C	-0.630826	-0.613960	-3.293733
C	-1.258848	2.541624	3.290795
C	4.364082	-0.629307	-1.797002
C	-1.516053	-2.012648	1.472694
C	3.866697	-0.522186	-3.234018
C	3.543724	0.902283	-3.660910
H	1.584423	1.057716	0.363636
H	2.131789	-0.257887	1.398639
H	-2.060979	-1.632404	-2.056521
H	-0.430430	-1.680550	-1.443572
H	-0.039333	0.913095	2.646031
H	0.456180	2.452268	2.001519
H	2.371268	-1.739790	-0.562683
H	1.649334	-0.504774	-1.605836
H	-3.030332	0.818459	-2.372202
H	-2.421853	3.269158	1.056447
H	-3.611232	2.798359	-1.033744
H	0.259938	0.007789	-3.204688
H	-1.368190	-0.042544	-3.856332
H	-0.370179	-1.490317	-3.886868
H	-0.692690	2.613418	4.218855
H	-2.173092	1.986612	3.499358
H	-1.537056	3.557077	3.009061
H	5.321063	-0.109419	-1.705502
H	4.544501	-1.686164	-1.549541
H	-1.565840	-3.075379	1.693369
H	-2.172845	-1.780685	0.638203
H	4.647806	-0.935412	-3.878655
H	2.994297	-1.164442	-3.386974
H	2.737148	1.330224	-3.065246
H	3.236667	0.939570	-4.706288
H	4.410266	1.555546	-3.547450

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	1.786857
O2	C11	1.400408
O2	C18	1.404382
O3	C14	1.211087
N4	C14	1.361925
N4	C8	1.457689
N4	C5	1.424700
C5	C6	1.399210
C5	C7	1.404324
C6	C9	1.508393
C6	C12	1.392200
C7	C13	1.388343
C7	C10	1.507942
C8	H23	1.090752
C8	H22	1.090484
C8	C11	1.520658
C9	C16	1.527785
C9	H25	1.089192
C9	H24	1.094191
C10	C17	1.523076
C10	H27	1.095576
C10	H26	1.089408
C11	H28	1.098187
C11	H29	1.097824
C12	H30	1.083526
C12	C15	1.380651
C13	H31	1.081656
C13	C15	1.384878
C14	C19	1.521680
C15	H32	1.082130
C16	H35	1.089838
C16	H34	1.089376
C16	H33	1.089936
C17	H36	1.089488
C17	H38	1.089917
C17	H37	1.089669
C18	H40	1.100334
C18	C20	1.524428
C18	H39	1.092917
C19	H41	1.086542
C19	H42	1.086995
C20	H43	1.093821
C20	H44	1.094061
C20	C21	1.521729
C21	H46	1.090179
C21	H47	1.091110
C21	H45	1.090190

Total SCF energy

	Value	Units
Total Energy	-1328.97110877	Eh
Nuclear Repulsion	1963.70679633	Eh
Electronic Energy	-3292.67790510	Eh
One Electron Energy	-5718.32267843	Eh
Two Electron Energy	2425.64477333	Eh
Potential Energy	-2653.26759970	Eh
Kinetic Energy	1324.29649092	Eh
Virial Ratio	2.00352989
Dispersion correction	-0.027036948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.37882	-16.86865	-0.48983
y	8.88755	-8.35990	0.52765
z	-24.74673	23.42812	-1.31862
μ [Debye]			3.81871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97110877	Eh
Final Single Point Energy	-1328.99814572
Nuclear Repulsion	1963.70679633	Eh
Dispersion correction	-0.027036948	Eh

Report data

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