pretilachlor_CONF511_gas

Title:	pretilachlor_CONF511_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366541
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_CONF511_gas
Cl	-2.450477	-2.405357	1.119712
O	3.366132	0.776443	-0.868353
O	0.994193	-2.028337	1.359493
N	0.000003	-0.306838	0.289219
C	-1.115830	0.562366	0.116872
C	-1.982815	0.334575	-0.964235
C	-1.317193	1.628492	0.999629
C	1.136825	-0.170001	-0.613435
C	-1.745264	-0.800266	-1.929540
C	-0.401569	1.932400	2.158884
C	2.316673	0.557028	0.030752
C	-3.060881	1.192780	-1.133419
C	-2.424964	2.449287	0.803325
C	0.030294	-1.309458	1.210497
C	-3.287066	2.238772	-0.254037
C	-3.005243	-1.405196	-2.534345
C	0.301800	3.280930	2.018929
C	4.121734	-0.364822	-1.193901
C	-1.215916	-1.516951	2.057633
C	5.429503	0.066701	-1.827791
C	6.270311	-1.129033	-2.252169
H	1.436143	-1.162296	-0.956251
H	0.808388	0.393669	-1.487138
H	-1.190230	-1.593226	-1.429132
H	-1.094037	-0.447704	-2.736812
H	-0.987089	1.932465	3.083159
H	0.351022	1.154156	2.281511
H	1.988728	1.542685	0.368326
H	2.656937	-0.001723	0.911910
H	-3.747393	1.038004	-1.954695
H	-2.608529	3.265531	1.491897
H	-4.142054	2.886982	-0.394726
H	-3.526342	-0.717563	-3.200278
H	-3.702118	-1.714664	-1.755659
H	-2.750436	-2.285716	-3.123444
H	0.961402	3.460978	2.867835
H	-0.409097	4.105586	1.971935
H	0.904964	3.321237	1.111971
H	4.323236	-0.965883	-0.294489
H	3.579917	-1.021204	-1.890636
H	-1.672419	-0.593401	2.404699
H	-0.944606	-2.133467	2.910247
H	5.218633	0.699239	-2.693565
H	5.985249	0.684542	-1.118422
H	7.213474	-0.810618	-2.694830
H	5.752086	-1.740203	-2.992970
H	6.508695	-1.773645	-1.404545

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	1.786925
O2	C11	1.399249
O2	C18	1.406912
O3	C14	1.211647
N4	C8	1.458037
N4	C14	1.361954
N4	C5	1.424887
C5	C6	1.404402
C5	C7	1.398725
C6	C12	1.388296
C6	C9	1.508678
C7	C13	1.392622
C7	C10	1.508178
C8	H22	1.091679
C8	C11	1.528264
C8	H23	1.090391
C9	H25	1.095484
C9	C16	1.522917
C9	H24	1.089613
C10	H26	1.094129
C10	C17	1.527367
C10	H27	1.089539
C11	H29	1.097461
C11	H28	1.092256
C12	C15	1.385125
C12	H30	1.081549
C13	H31	1.083551
C13	C15	1.380417
C14	C19	1.521096
C15	H32	1.082116
C16	H34	1.089843
C16	H35	1.089624
C16	H33	1.089885
C17	H38	1.089956
C17	H36	1.090015
C17	H37	1.089789
C18	H39	1.100372
C18	H40	1.099928
C18	C20	1.516011
C19	H42	1.086578
C19	H41	1.087104
C20	H43	1.092765
C20	H44	1.092605
C20	C21	1.522115
C21	H45	1.089446
C21	H47	1.091246
C21	H46	1.091271

Total SCF energy

	Value	Units
Total Energy	-1328.97110550	Eh
Nuclear Repulsion	1931.95797924	Eh
Electronic Energy	-3260.92908474	Eh
One Electron Energy	-5654.84730303	Eh
Two Electron Energy	2393.91821828	Eh
Potential Energy	-2653.26201645	Eh
Kinetic Energy	1324.29091095	Eh
Virial Ratio	2.00353411
Dispersion correction	-0.025559392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.63665	-23.08916	-0.45251
y	11.10827	-10.20593	0.90234
z	-11.63533	11.54955	-0.08579
μ [Debye]			2.57506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9711055	Eh
Final Single Point Energy	-1328.99666489
Nuclear Repulsion	1931.95797924	Eh
Dispersion correction	-0.025559392	Eh

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