pretilachlor_CONF386_gas

Title:	pretilachlor_CONF386_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366559
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_CONF386_gas
Cl	-3.054265	-2.109254	1.102122
O	2.555959	0.254250	-0.518478
O	0.121555	-3.302301	1.533445
N	0.172449	-1.332539	0.436540
C	-0.358759	-0.023111	0.246775
C	-1.244514	0.221886	-0.806316
C	0.016968	0.991905	1.139946
C	1.359194	-1.798497	-0.284121
C	-1.654610	-0.836662	-1.797966
C	0.979231	0.720109	2.269238
C	1.957314	-0.788524	-1.233335
C	-1.781261	1.501325	-0.931926
C	-0.551798	2.248846	0.984342
C	-0.356334	-2.206361	1.336457
C	-1.447912	2.502539	-0.041909
C	-1.368911	-0.455909	-3.248696
C	1.900633	1.883681	2.611436
C	3.066471	1.287678	-1.323654
C	-1.603905	-1.770345	2.089431
C	2.007595	2.242296	-1.858225
C	2.636782	3.363179	-2.673999
H	2.121196	-2.107789	0.435560
H	1.101318	-2.691652	-0.859972
H	-2.725038	-1.021582	-1.683022
H	-1.171254	-1.785179	-1.566515
H	0.412113	0.439467	3.164721
H	1.595412	-0.143148	2.026404
H	2.706257	-1.320521	-1.839693
H	1.195658	-0.425201	-1.932476
H	-2.485140	1.707261	-1.729013
H	-0.292589	3.046536	1.667759
H	-1.885873	3.486907	-0.144846
H	-0.309937	-0.254801	-3.413850
H	-1.917688	0.434681	-3.554344
H	-1.660357	-1.263140	-3.920547
H	2.456192	2.207730	1.731919
H	2.622732	1.579788	3.368682
H	1.365645	2.745379	3.009574
H	3.769090	1.842608	-0.695931
H	3.651553	0.873291	-2.159588
H	-1.626555	-0.713895	2.343185
H	-1.677334	-2.367825	2.994180
H	1.283605	1.706961	-2.478171
H	1.440830	2.654404	-1.020729
H	1.878624	4.049424	-3.049484
H	3.182512	2.976250	-3.536456
H	3.339720	3.947660	-2.077915

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	1.786948
O2	C11	1.398847
O2	C18	1.406024
O3	C14	1.211721
N4	C14	1.361259
N4	C5	1.425761
N4	C8	1.464525
C5	C7	1.403276
C5	C6	1.397707
C6	C12	1.393140
C6	C9	1.507339
C7	C13	1.388383
C7	C10	1.508351
C8	H23	1.093540
C8	H22	1.092817
C8	C11	1.509570
C9	C16	1.526831
C9	H25	1.089443
C9	H24	1.092348
C10	H26	1.096482
C10	H27	1.088053
C10	C17	1.523148
C11	H28	1.100730
C11	H29	1.095866
C12	H30	1.083145
C12	C15	1.380464
C13	C15	1.385847
C13	H31	1.081923
C14	C19	1.521024
C15	H32	1.082306
C16	H33	1.090480
C16	H34	1.089829
C16	H35	1.089930
C17	H37	1.089587
C17	H36	1.089589
C17	H38	1.089610
C18	H40	1.101283
C18	C20	1.522590
C18	H39	1.093461
C19	H41	1.086734
C19	H42	1.086713
C20	H44	1.091996
C20	C21	1.522413
C20	H43	1.093196
C21	H47	1.091355
C21	H46	1.091498
C21	H45	1.089369

Total SCF energy

	Value	Units
Total Energy	-1328.96843049	Eh
Nuclear Repulsion	2032.59072319	Eh
Electronic Energy	-3361.55915369	Eh
One Electron Energy	-5856.26655095	Eh
Two Electron Energy	2494.70739726	Eh
Potential Energy	-2653.27275967	Eh
Kinetic Energy	1324.30432918	Eh
Virial Ratio	2.00352193
Dispersion correction	-0.030411707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.50812	-21.13897	0.36914
y	22.15789	-20.61549	1.54240
z	-15.76184	15.01961	-0.74224
μ [Debye]			4.45082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96843049	Eh
Final Single Point Energy	-1328.9988422
Nuclear Repulsion	2032.59072319	Eh
Dispersion correction	-0.030411707	Eh

Report data

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