pretilachlor_CONF561_gas

Title:	pretilachlor_CONF561_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366530
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_CONF561_gas
Cl	-2.689961	-2.218001	1.270298
O	2.465150	0.659235	-0.981110
O	0.681617	-2.742708	0.825995
N	-0.014067	-0.837342	-0.165857
C	-0.818137	0.339598	-0.160685
C	-1.930344	0.395131	-1.014497
C	-0.471201	1.421679	0.657201
C	0.871133	-1.078655	-1.298784
C	-2.292367	-0.762730	-1.911271
C	0.717955	1.413171	1.585639
C	2.326502	-0.733973	-1.054963
C	-2.685473	1.560998	-1.037148
C	-1.261681	2.566015	0.604133
C	-0.059895	-1.783503	0.810298
C	-2.355804	2.639824	-0.235672
C	-3.786600	-0.952124	-2.139424
C	0.362894	1.688451	3.045613
C	3.678955	1.099132	-0.432694
C	-1.121373	-1.623006	1.886820
C	4.900470	0.863660	-1.310821
C	6.152838	1.453686	-0.677330
H	0.807534	-2.130994	-1.579644
H	0.504346	-0.493015	-2.142063
H	-1.889176	-1.686055	-1.497236
H	-1.797225	-0.629634	-2.879495
H	1.257742	0.470729	1.517523
H	1.421853	2.175859	1.244174
H	2.680015	-1.223593	-0.138295
H	2.911392	-1.154086	-1.885359
H	-3.548322	1.630562	-1.685736
H	-1.006034	3.417543	1.222868
H	-2.954684	3.540549	-0.268473
H	-4.233141	-0.136224	-2.707303
H	-4.318340	-1.034326	-1.192009
H	-3.965059	-1.866843	-2.704001
H	-0.336508	0.951542	3.442261
H	-0.093495	2.668839	3.179967
H	1.257606	1.658080	3.667536
H	3.561290	2.172766	-0.260940
H	3.847408	0.636020	0.552803
H	-1.272581	-0.598235	2.212349
H	-0.844775	-2.242896	2.735323
H	5.050776	-0.206592	-1.476490
H	4.727973	1.311044	-2.292954
H	6.358120	1.003571	0.295474
H	6.054730	2.530084	-0.526224
H	7.029216	1.290057	-1.303185

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	1.787341
O2	C11	1.402036
O2	C18	1.402709
O3	C14	1.212502
N4	C8	1.457853
N4	C14	1.360220
N4	C5	1.425392
C5	C7	1.400072
C5	C6	1.403240
C6	C12	1.389237
C6	C9	1.508611
C7	C13	1.391826
C7	C10	1.508695
C8	C11	1.515372
C8	H23	1.090241
C8	H22	1.091029
C9	H25	1.095599
C9	H24	1.089274
C9	C16	1.523370
C10	C17	1.527538
C10	H27	1.092595
C10	H26	1.088213
C11	H28	1.097716
C11	H29	1.099158
C12	C15	1.383803
C12	H30	1.081672
C13	H31	1.083184
C13	C15	1.381241
C14	C19	1.520327
C15	H32	1.082145
C16	H33	1.089761
C16	H34	1.089541
C16	H35	1.089636
C17	H38	1.090055
C17	H37	1.089726
C17	H36	1.090655
C18	C20	1.522712
C18	H39	1.093634
C18	H40	1.101841
C19	H42	1.086613
C19	H41	1.085812
C20	H44	1.092929
C20	C21	1.522454
C20	H43	1.093379
C21	H46	1.091371
C21	H47	1.089269
C21	H45	1.091372

Total SCF energy

	Value	Units
Total Energy	-1328.97146054	Eh
Nuclear Repulsion	1971.40684694	Eh
Electronic Energy	-3300.37830749	Eh
One Electron Energy	-5734.03781051	Eh
Two Electron Energy	2433.65950302	Eh
Potential Energy	-2653.27022203	Eh
Kinetic Energy	1324.29876149	Eh
Virial Ratio	2.00352843
Dispersion correction	-0.026996647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.34011	-22.88025	0.45986
y	14.94426	-13.78442	1.15984
z	-6.15966	5.95179	-0.20787
μ [Debye]			3.21506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97146054	Eh
Final Single Point Energy	-1328.99845719
Nuclear Repulsion	1971.40684694	Eh
Dispersion correction	-0.026996647	Eh

Report data

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