pretilachlor_CONF642_gas

Title:	pretilachlor_CONF642_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366514
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_CONF642_gas
Cl	-1.683573	-1.293321	2.900663
O	2.985282	-0.103274	-2.035401
O	0.873768	-2.408876	0.841173
N	0.017788	-0.431167	0.166618
C	-1.091459	0.450711	0.021383
C	-2.014626	0.252595	-1.011630
C	-1.215843	1.524328	0.918013
C	1.330441	0.019263	-0.277736
C	-1.910948	-0.873776	-2.009413
C	-0.201470	1.750431	2.011499
C	1.703255	-0.519996	-1.658438
C	-3.088260	1.133043	-1.115276
C	-2.291852	2.387994	0.762923
C	-0.073632	-1.659162	0.748687
C	-3.226066	2.192488	-0.240837
C	-1.772225	-0.383561	-3.449085
C	-0.763268	2.354634	3.291807
C	4.023809	-0.934505	-1.572983
C	-1.427722	-2.065923	1.310136
C	5.356440	-0.289048	-1.893754
C	5.566815	1.044376	-1.191004
H	1.322333	1.108927	-0.310888
H	2.076407	-0.278660	0.460830
H	-2.805110	-1.500125	-1.933349
H	-1.069253	-1.524714	-1.775926
H	0.281321	0.806242	2.261054
H	0.595330	2.397210	1.627972
H	1.613667	-1.613787	-1.669186
H	1.004922	-0.126508	-2.401423
H	-3.825082	0.983205	-1.895289
H	-2.415265	3.220996	1.441699
H	-4.065579	2.868408	-0.336866
H	-1.689327	-1.226187	-4.135495
H	-0.884372	0.236691	-3.572557
H	-2.629920	0.211455	-3.761420
H	0.006819	2.376973	4.062376
H	-1.596426	1.762635	3.669601
H	-1.109860	3.379330	3.159039
H	3.952021	-1.105405	-0.489195
H	3.958973	-1.923514	-2.048896
H	-1.418907	-3.141449	1.465202
H	-2.268525	-1.794754	0.676458
H	6.142166	-0.990976	-1.601986
H	5.445349	-0.162712	-2.975853
H	5.490232	0.935060	-0.107445
H	4.827802	1.780333	-1.503535
H	6.554134	1.451334	-1.409383

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	1.786659
O2	C18	1.408302
O2	C11	1.399768
O3	C14	1.211690
N4	C14	1.362033
N4	C8	1.457188
N4	C5	1.424511
C5	C6	1.399501
C5	C7	1.404304
C6	C12	1.392344
C6	C9	1.508321
C7	C10	1.508571
C7	C13	1.388441
C8	H22	1.090198
C8	H23	1.091193
C8	C11	1.528440
C9	H24	1.094360
C9	C16	1.527158
C9	H25	1.089352
C10	H27	1.095585
C10	H26	1.089430
C10	C17	1.523111
C11	H28	1.097506
C11	H29	1.092945
C12	C15	1.380601
C12	H30	1.083411
C13	H31	1.081601
C13	C15	1.385104
C14	C19	1.521262
C15	H32	1.082068
C16	H34	1.090065
C16	H33	1.089977
C16	H35	1.089604
C17	H38	1.089842
C17	H37	1.089653
C17	H36	1.089637
C18	H39	1.099526
C18	H40	1.099471
C18	C20	1.515062
C19	H41	1.086683
C19	H42	1.087212
C20	H44	1.093071
C20	H43	1.093251
C20	C21	1.521885
C21	H46	1.088783
C21	H47	1.090001
C21	H45	1.091749

Total SCF energy

	Value	Units
Total Energy	-1328.97170889	Eh
Nuclear Repulsion	1945.61561676	Eh
Electronic Energy	-3274.58732565	Eh
One Electron Energy	-5682.19788655	Eh
Two Electron Energy	2407.61056090	Eh
Potential Energy	-2653.26542870	Eh
Kinetic Energy	1324.29371981	Eh
Virial Ratio	2.00353244
Dispersion correction	-0.026049512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.22842	-18.92323	-0.69481
y	9.85759	-9.32194	0.53565
z	-16.83562	16.24826	-0.58736
μ [Debye]			2.68359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97170889	Eh
Final Single Point Energy	-1328.9977584
Nuclear Repulsion	1945.61561676	Eh
Dispersion correction	-0.026049512	Eh

Report data

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