pretilachlor_CONF264_gas

Title:	pretilachlor_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366587
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_CONF264_gas
Cl	-2.716229	-2.290460	1.279446
O	2.512235	0.467981	-0.967182
O	0.610990	-2.951046	1.104958
N	0.113195	-1.052655	-0.018749
C	-0.544532	0.210917	-0.070821
C	-1.605310	0.382237	-0.971349
C	-0.097136	1.262674	0.738573
C	1.043922	-1.394354	-1.085673
C	-2.079768	-0.742299	-1.857810
C	1.032686	1.131445	1.728699
C	2.466619	-0.925712	-0.860205
C	-2.202723	1.634806	-1.054346
C	-0.728216	2.496460	0.622850
C	-0.058164	-1.947073	0.993439
C	-1.768302	2.686026	-0.266989
C	-3.589226	-0.797099	-2.059773
C	0.614225	1.400606	3.173102
C	3.784487	1.015059	-0.750459
C	-1.188873	-1.671071	1.972235
C	3.725206	2.516128	-0.952649
C	3.294012	2.922413	-2.354259
H	1.047697	-2.477124	-1.207245
H	0.671315	-0.960788	-2.015161
H	-1.754247	-1.696481	-1.445733
H	-1.590145	-0.654243	-2.833877
H	1.499551	0.150103	1.667248
H	1.813118	1.843930	1.451355
H	2.826189	-1.272297	0.119162
H	3.110244	-1.398977	-1.618397
H	-3.021582	1.794141	-1.743146
H	-0.387947	3.325233	1.232264
H	-2.241689	3.655640	-0.349212
H	-3.859464	-1.692823	-2.618353
H	-3.970614	0.055454	-2.621010
H	-4.107892	-0.830188	-1.102499
H	0.204931	2.402595	3.299509
H	1.470295	1.310115	3.841736
H	-0.144005	0.697275	3.517685
H	4.138193	0.785112	0.266398
H	4.518389	0.576442	-1.445699
H	-1.343221	-0.620031	2.196274
H	-0.995053	-2.221098	2.889175
H	3.048187	2.954923	-0.214453
H	4.718009	2.919020	-0.734798
H	3.959219	2.501021	-3.110413
H	3.312111	4.005972	-2.469904
H	2.283215	2.581563	-2.571765

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	1.787852
O2	C18	1.401745
O2	C11	1.398537
O3	C14	1.211679
N4	C14	1.361570
N4	C5	1.425458
N4	C8	1.456481
C5	C7	1.400527
C5	C6	1.401981
C6	C12	1.390223
C6	C9	1.508478
C7	C13	1.390641
C7	C10	1.508001
C8	H22	1.089580
C8	H23	1.091221
C8	C11	1.514770
C9	H25	1.095532
C9	H24	1.089144
C9	C16	1.523895
C10	C17	1.527697
C10	H27	1.092533
C10	H26	1.088472
C11	H28	1.099350
C11	H29	1.101403
C12	C15	1.383371
C12	H30	1.081833
C13	C15	1.381857
C13	H31	1.083528
C14	C19	1.520763
C15	H32	1.082131
C16	H35	1.089258
C16	H33	1.089661
C16	H34	1.089629
C17	H36	1.089717
C17	H37	1.090007
C17	H38	1.090103
C18	C20	1.515785
C18	H39	1.100900
C18	H40	1.101978
C19	H41	1.085680
C19	H42	1.086681
C20	H44	1.093361
C20	C21	1.521679
C20	H43	1.093540
C21	H46	1.089863
C21	H47	1.088668
C21	H45	1.091714

Total SCF energy

	Value	Units
Total Energy	-1328.97289944	Eh
Nuclear Repulsion	2002.43386197	Eh
Electronic Energy	-3331.40676141	Eh
One Electron Energy	-5796.07355989	Eh
Two Electron Energy	2464.66679848	Eh
Potential Energy	-2653.27835254	Eh
Kinetic Energy	1324.30545310	Eh
Virial Ratio	2.00352445
Dispersion correction	-0.028124890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.26885	-17.75976	0.50909
y	19.33764	-18.05617	1.28147
z	-9.08130	8.79521	-0.28609
μ [Debye]			3.57950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97289944	Eh
Final Single Point Energy	-1329.00102433
Nuclear Repulsion	2002.43386197	Eh
Dispersion correction	-0.028124890	Eh

Report data

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