pretilachlor_CONF272_gas

Title:	pretilachlor_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366585
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_CONF272_gas
Cl	-3.121478	-2.725082	0.665508
O	2.466976	0.428218	-0.678065
O	-0.146414	-3.169281	1.569478
N	0.175275	-1.200211	0.505018
C	-0.252254	0.137175	0.250584
C	-0.902670	0.437482	-0.951949
C	-0.000221	1.127738	1.207919
C	1.547710	-1.598126	0.188620
C	-1.241847	-0.610822	-1.982459
C	0.695274	0.846965	2.514661
C	2.143443	-0.889962	-1.008738
C	-1.260887	1.761106	-1.194474
C	-0.403069	2.429296	0.937384
C	-0.568816	-2.089376	1.222918
C	-1.016064	2.751003	-0.260958
C	-2.721525	-0.640100	-2.358377
C	2.091799	1.463732	2.586261
C	2.611587	1.293494	-1.771691
C	-1.992015	-1.684113	1.576601
C	2.824119	2.703749	-1.260679
C	2.933368	3.708525	-2.397538
H	2.198253	-1.447836	1.057006
H	1.543231	-2.668766	-0.012318
H	-0.949735	-1.598079	-1.626569
H	-0.650702	-0.425623	-2.885377
H	0.084940	1.249122	3.328154
H	0.768704	-0.224733	2.699358
H	3.040667	-1.448789	-1.313175
H	1.449575	-0.933858	-1.858764
H	-1.751687	2.016966	-2.125359
H	-0.226857	3.202889	1.675822
H	-1.311071	3.772464	-0.463254
H	-3.048731	0.293688	-2.815663
H	-3.345692	-0.824140	-1.485693
H	-2.912994	-1.438344	-3.075317
H	2.053119	2.548472	2.480987
H	2.729909	1.081430	1.792656
H	2.559812	1.241515	3.545361
H	3.457438	0.989905	-2.408533
H	1.710844	1.263838	-2.404230
H	-2.244773	-0.651397	1.357491
H	-2.151664	-1.877485	2.635600
H	1.988353	2.966088	-0.608279
H	3.727499	2.734097	-0.646007
H	2.026951	3.723587	-3.005226
H	3.770447	3.480072	-3.059734
H	3.086128	4.717624	-2.016095

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	1.785887
O2	C11	1.397003
O2	C18	1.402010
O3	C14	1.210257
N4	C8	1.463565
N4	C14	1.363696
N4	C5	1.426926
C5	C7	1.400438
C5	C6	1.399754
C6	C12	1.392522
C6	C9	1.508620
C7	C13	1.389075
C7	C10	1.506692
C8	H23	1.089342
C8	H22	1.095394
C8	C11	1.513294
C9	H25	1.094994
C9	C16	1.526964
C9	H24	1.089341
C10	H27	1.089973
C10	C17	1.528336
C10	H26	1.093622
C11	H29	1.098146
C11	H28	1.099991
C12	C15	1.382493
C12	H30	1.083003
C13	C15	1.383937
C13	H31	1.083876
C14	C19	1.521455
C15	H32	1.082282
C16	H34	1.088592
C16	H35	1.089888
C16	H33	1.090016
C17	H38	1.090087
C17	H36	1.090523
C17	H37	1.087726
C18	C20	1.514966
C18	H40	1.101055
C18	H39	1.101453
C19	H41	1.085540
C19	H42	1.088283
C20	H44	1.093086
C20	H43	1.092224
C20	C21	1.521170
C21	H47	1.089548
C21	H46	1.091511
C21	H45	1.091377

Total SCF energy

	Value	Units
Total Energy	-1328.96895922	Eh
Nuclear Repulsion	2016.77608966	Eh
Electronic Energy	-3345.74504888	Eh
One Electron Energy	-5824.57867134	Eh
Two Electron Energy	2478.83362246	Eh
Potential Energy	-2653.27650800	Eh
Kinetic Energy	1324.30754879	Eh
Virial Ratio	2.00351989
Dispersion correction	-0.030121678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.69701	-20.22253	0.47448
y	24.11746	-22.45265	1.66481
z	-11.50485	10.83594	-0.66891
μ [Debye]			4.71719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96895922	Eh
Final Single Point Energy	-1328.99908089
Nuclear Repulsion	2016.77608966	Eh
Dispersion correction	-0.030121678	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License