pretilachlor_CONF82_gas

Title:	pretilachlor_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366477
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_CONF82_gas
Cl	-2.439792	-1.475492	2.517957
O	1.836964	-0.184530	-1.801763
O	-0.008273	-3.299193	0.782311
N	0.070767	-1.061718	0.461528
C	-0.607276	0.162206	0.188422
C	-1.241755	0.347593	-1.050309
C	-0.622850	1.163405	1.166641
C	1.526297	-1.073139	0.457135
C	-1.287631	-0.724026	-2.112224
C	0.028410	1.009966	2.516259
C	2.151929	-1.229300	-0.920276
C	-1.899224	1.551237	-1.277934
C	-1.280612	2.356160	0.887199
C	-0.580763	-2.234545	0.697311
C	-1.917618	2.551749	-0.322453
C	-1.013726	-0.228936	-3.528303
C	1.227566	1.937663	2.705152
C	2.520595	1.026639	-1.589548
C	-2.085994	-2.161751	0.906322
C	3.893114	1.059881	-2.246282
C	4.611123	2.374296	-1.975251
H	1.873822	-0.151740	0.925859
H	1.869195	-1.894206	1.086715
H	-2.277351	-1.195080	-2.091923
H	-0.579056	-1.517450	-1.884509
H	-0.717111	1.232931	3.283354
H	0.322210	-0.023925	2.691941
H	3.237824	-1.343582	-0.789567
H	1.791725	-2.151495	-1.380161
H	-2.409233	1.710356	-2.219139
H	-1.310664	3.132464	1.642742
H	-2.438189	3.479766	-0.519515
H	-0.044157	0.260359	-3.583601
H	-1.771910	0.468968	-3.882387
H	-1.004822	-1.069708	-4.221710
H	1.680340	1.792359	3.686032
H	0.939917	2.986294	2.627374
H	1.998851	1.761984	1.953752
H	1.889050	1.813890	-2.009656
H	2.618999	1.258400	-0.519250
H	-2.479304	-3.174210	0.884041
H	-2.607031	-1.551781	0.173513
H	4.505001	0.230025	-1.881299
H	3.778237	0.907240	-3.321907
H	5.584910	2.401937	-2.462580
H	4.775735	2.527097	-0.907301
H	4.037578	3.226839	-2.342569

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	1.787034
O2	C18	1.406882
O2	C11	1.402771
O3	C14	1.211794
N4	C8	1.455581
N4	C5	1.425594
N4	C14	1.362207
C5	C7	1.399841
C5	C6	1.404061
C6	C12	1.390265
C6	C9	1.509349
C7	C10	1.506370
C7	C13	1.390469
C8	H22	1.090620
C8	H23	1.090000
C8	C11	1.520876
C9	C16	1.524932
C9	H24	1.096289
C9	H25	1.087867
C10	H27	1.089088
C10	C17	1.527834
C10	H26	1.092680
C11	H28	1.099688
C11	H29	1.091643
C12	H30	1.082264
C12	C15	1.383585
C13	H31	1.083696
C13	C15	1.381047
C14	C19	1.521415
C15	H32	1.082147
C16	H35	1.089858
C16	H34	1.089628
C16	H33	1.087443
C17	H36	1.090066
C17	H37	1.090146
C17	H38	1.091030
C18	H39	1.093208
C18	C20	1.521911
C18	H40	1.099515
C19	H42	1.086532
C19	H41	1.086399
C20	C21	1.522065
C20	H44	1.092458
C20	H43	1.093746
C21	H46	1.091312
C21	H47	1.091195
C21	H45	1.089273

Total SCF energy

	Value	Units
Total Energy	-1328.96943139	Eh
Nuclear Repulsion	2008.18880942	Eh
Electronic Energy	-3337.15824082	Eh
One Electron Energy	-5807.53568372	Eh
Two Electron Energy	2470.37744290	Eh
Potential Energy	-2653.27451043	Eh
Kinetic Energy	1324.30507903	Eh
Virial Ratio	2.00352211
Dispersion correction	-0.028554469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.51414	-24.10269	0.41145
y	17.06284	-15.81098	1.25185
z	-17.38972	16.89831	-0.49142
μ [Debye]			3.57475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96943139	Eh
Final Single Point Energy	-1328.99798586
Nuclear Repulsion	2008.18880942	Eh
Dispersion correction	-0.028554469	Eh

Report data

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