pretilachlor_CONF146_gas

Title:	pretilachlor_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366645
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_CONF146_gas
Cl	-2.058834	-1.526266	2.521233
O	2.053335	-0.333354	-2.157139
O	0.395819	-3.158440	0.713748
N	0.352107	-0.936811	0.305705
C	-0.377665	0.266315	0.083816
C	-1.039511	0.472249	-1.133209
C	-0.371135	1.245358	1.088681
C	1.806044	-0.894548	0.211558
C	-1.078318	-0.549806	-2.241419
C	0.357342	1.029439	2.391754
C	2.360024	-1.268803	-1.155586
C	-1.686224	1.688547	-1.330016
C	-1.029970	2.444094	0.844914
C	-0.232577	-2.126855	0.611406
C	-1.679531	2.668105	-0.355952
C	-2.491865	-0.912933	-2.692063
C	-0.317822	1.649908	3.608358
C	3.109798	0.489974	-2.583620
C	-1.731623	-2.117029	0.866109
C	3.484412	1.605750	-1.617758
C	2.355610	2.592110	-1.357864
H	2.132425	0.109484	0.483815
H	2.220471	-1.582066	0.950450
H	-0.551631	-1.457757	-1.953839
H	-0.518846	-0.156226	-3.092227
H	0.476076	-0.038215	2.571479
H	1.372790	1.431752	2.301792
H	3.445757	-1.405500	-1.056262
H	1.949131	-2.237654	-1.452175
H	-2.192184	1.875159	-2.269195
H	-1.039173	3.216622	1.602091
H	-2.181688	3.610548	-0.531320
H	-3.030075	-0.055409	-3.095355
H	-3.092744	-1.313108	-1.874334
H	-2.457483	-1.670571	-3.474907
H	-1.350211	1.312432	3.694088
H	-0.320851	2.739283	3.578959
H	0.206955	1.357340	4.517330
H	4.000631	-0.115123	-2.805663
H	2.782450	0.929378	-3.529930
H	-2.095251	-3.139108	0.803923
H	-2.291019	-1.485103	0.182468
H	3.844881	1.181167	-0.675184
H	4.343352	2.130803	-2.046267
H	2.051313	3.089931	-2.280049
H	2.661620	3.365845	-0.653732
H	1.471233	2.104108	-0.949691

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	1.787597
O2	C18	1.405656
O2	C11	1.404362
O3	C14	1.212239
N4	C14	1.360703
N4	C8	1.457595
N4	C5	1.424540
C5	C6	1.400571
C5	C7	1.402969
C6	C12	1.391528
C6	C9	1.508056
C7	C13	1.389408
C7	C10	1.508409
C8	H22	1.090288
C8	H23	1.091051
C8	C11	1.521855
C9	H24	1.088337
C9	H25	1.091691
C9	C16	1.527435
C10	H27	1.095940
C10	H26	1.089167
C10	C17	1.523468
C11	H28	1.098803
C11	H29	1.093376
C12	C15	1.381441
C12	H30	1.082994
C13	H31	1.081758
C13	C15	1.383542
C14	C19	1.520562
C15	H32	1.082180
C16	H35	1.089973
C16	H33	1.089799
C16	H34	1.090815
C17	H37	1.089776
C17	H36	1.089526
C17	H38	1.089595
C18	H40	1.093497
C18	C20	1.522557
C18	H39	1.099559
C19	H41	1.086618
C19	H42	1.086103
C20	H44	1.094111
C20	C21	1.521396
C20	H43	1.094831
C21	H47	1.089437
C21	H45	1.091260
C21	H46	1.090005

Total SCF energy

	Value	Units
Total Energy	-1328.96887317	Eh
Nuclear Repulsion	2031.52182010	Eh
Electronic Energy	-3360.49069328	Eh
One Electron Energy	-5854.30481868	Eh
Two Electron Energy	2493.81412540	Eh
Potential Energy	-2653.27312444	Eh
Kinetic Energy	1324.30425127	Eh
Virial Ratio	2.00352232
Dispersion correction	-0.030129264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.88418	-13.51190	0.37228
y	15.65597	-14.45342	1.20255
z	-13.94054	13.23724	-0.70330
μ [Debye]			3.66525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96887317	Eh
Final Single Point Energy	-1328.99900244
Nuclear Repulsion	2031.5218201	Eh
Dispersion correction	-0.030129264	Eh

Report data

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