pretilachlor_CONF433_gas

Title:	pretilachlor_CONF433_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/259880
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF433_gas
Cl	-2.207993	-2.468716	1.220364
O	3.200788	0.783678	-1.525863
O	1.189520	-1.941001	0.961480
N	0.006999	-0.241132	0.060329
C	-1.152513	0.587369	0.044871
C	-2.158348	0.315741	-0.896802
C	-1.259343	1.660643	0.935512
C	1.006686	-0.064545	-0.986679
C	-2.021069	-0.821734	-1.878359
C	-0.190810	2.014988	1.938774
C	2.244889	0.691378	-0.504573
C	-3.278027	1.136979	-0.916629
C	-2.409979	2.443644	0.892986
C	0.195988	-1.246756	0.958738
C	-3.409249	2.188733	-0.024819
C	-3.332697	-1.473654	-2.295062
C	0.423767	3.389889	1.681083
C	4.077782	-0.316553	-1.613061
C	-0.911951	-1.495035	1.970821
C	5.262045	-0.217740	-0.663237
C	6.202630	-1.403479	-0.825117
H	1.291500	-1.043749	-1.376831
H	0.546332	0.489763	-1.804574
H	-1.374766	-1.590753	-1.456910
H	-1.501761	-0.457985	-2.771586
H	-0.625490	2.002586	2.942695
H	0.603291	1.269149	1.945511
H	1.965527	1.711829	-0.231026
H	2.646212	0.211054	0.394993
H	-4.069856	0.949775	-1.629302
H	-2.518625	3.266099	1.589989
H	-4.296191	2.808240	-0.047163
H	-3.964245	-0.810098	-2.885453
H	-3.902717	-1.796435	-1.424079
H	-3.134087	-2.352066	-2.908362
H	-0.319794	4.184070	1.744406
H	0.870740	3.443674	0.688481
H	1.202866	3.607771	2.411502
H	3.551143	-1.265593	-1.439320
H	4.439934	-0.342947	-2.644704
H	-1.368110	-0.588111	2.359967
H	-0.497756	-2.076835	2.789830
H	5.796083	0.716738	-0.851512
H	4.908763	-0.172836	0.370767
H	5.695579	-2.346126	-0.612904
H	7.052767	-1.330212	-0.147817
H	6.598150	-1.464028	-1.840527

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	1.786327
O2	C18	1.409692
O2	C11	1.401890
O3	C14	1.212060
N4	C8	1.458349
N4	C5	1.425174
N4	C14	1.361666
C5	C6	1.404362
C5	C7	1.398775
C6	C9	1.508691
C6	C12	1.388707
C7	C10	1.507932
C7	C13	1.392430
C8	C11	1.528722
C8	H22	1.091869
C8	H23	1.090016
C9	C16	1.522829
C9	H25	1.095376
C9	H24	1.089365
C10	C17	1.527895
C10	H26	1.094056
C10	H27	1.089457
C11	H29	1.095897
C11	H28	1.092791
C12	C15	1.385183
C12	H30	1.081638
C13	C15	1.380538
C13	H31	1.083536
C14	C19	1.521014
C15	H32	1.082106
C16	H34	1.089826
C16	H33	1.089826
C16	H35	1.089583
C17	H38	1.089945
C17	H37	1.089925
C17	H36	1.089778
C18	C20	1.521318
C18	H39	1.099187
C18	H40	1.093681
C19	H41	1.087211
C19	H42	1.086657
C20	C21	1.522131
C20	H44	1.093613
C20	H43	1.092654
C21	H47	1.091403
C21	H45	1.091200
C21	H46	1.089420

Total SCF energy

	Value	Units
Total Energy	-1328.97050144	Eh
Nuclear Repulsion	1941.86972965	Eh
Electronic Energy	-3270.84023109	Eh
One Electron Energy	-5674.71386465	Eh
Two Electron Energy	2403.87363356	Eh
Potential Energy	-2653.25779994	Eh
Kinetic Energy	1324.28729850	Eh
Virial Ratio	2.00353639
Dispersion correction	-0.026001348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.16972	-21.63509	-0.46536
y	10.88901	-9.97951	0.90951
z	-8.20472	8.36700	0.16228
μ [Debye]			2.62939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97050144	Eh
Nuclear Repulsion	1941.86972965	Eh
Dispersion correction	-0.026001348	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License