pretilachlor_CONF390_gas

Title:	pretilachlor_CONF390_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/259905
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF390_gas
Cl	-0.198478	-2.782509	2.583376
O	2.555757	0.744697	-0.919076
O	0.961454	-2.183666	0.018688
N	-0.192031	-0.312022	-0.532573
C	-1.253580	0.591646	-0.234876
C	-2.523115	0.334520	-0.775457
C	-1.029767	1.707359	0.583570
C	0.468509	-0.195611	-1.822847
C	-2.816692	-0.865564	-1.638894
C	0.299004	1.997854	1.234006
C	1.546185	0.882257	-1.870621
C	-3.560176	1.213813	-0.490527
C	-2.100534	2.557873	0.845305
C	0.132766	-1.350185	0.293341
C	-3.353547	2.321107	0.312527
C	-3.123824	-0.494639	-3.088654
C	0.861317	3.376258	0.896324
C	3.497040	-0.273793	-1.176251
C	-0.656739	-1.388727	1.599745
C	4.519164	-0.294300	-0.057505
C	3.925310	-0.614551	1.307829
H	0.874235	-1.170945	-2.087854
H	-0.279611	0.054658	-2.579301
H	-3.678410	-1.391984	-1.219774
H	-1.992166	-1.577732	-1.613524
H	0.173345	1.926939	2.319563
H	1.036814	1.246582	0.960950
H	1.953159	0.901206	-2.893892
H	1.085795	1.858879	-1.699677
H	-4.547488	1.017339	-0.891746
H	-1.949279	3.415576	1.489186
H	-4.173239	2.991703	0.534590
H	-2.288674	0.029286	-3.553767
H	-3.995238	0.156144	-3.160736
H	-3.327425	-1.387048	-3.680323
H	1.012824	3.491779	-0.176299
H	1.826389	3.518782	1.381019
H	0.205286	4.182561	1.224555
H	3.014965	-1.255648	-1.242596
H	3.998626	-0.086183	-2.137661
H	-1.728132	-1.439345	1.404931
H	-0.478288	-0.487255	2.184971
H	5.269552	-1.045633	-0.317445
H	5.044013	0.664364	-0.026311
H	3.231587	0.160367	1.632717
H	4.708451	-0.688959	2.062582
H	3.382004	-1.559366	1.294363

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	1.766398
O2	C18	1.410487
O2	C11	1.394129
O3	C14	1.207000
N4	C8	1.454191
N4	C5	1.425526
N4	C14	1.365800
C5	C6	1.403589
C5	C7	1.401700
C6	C9	1.507286
C6	C12	1.389186
C7	C10	1.507676
C7	C13	1.392272
C8	C11	1.524948
C8	H23	1.092950
C8	H22	1.089091
C9	C16	1.527652
C9	H24	1.093315
C9	H25	1.089803
C10	C17	1.526507
C10	H26	1.095104
C10	H27	1.087811
C11	H28	1.101395
C11	H29	1.093147
C12	C15	1.383362
C12	H30	1.083681
C13	C15	1.382010
C13	H31	1.083104
C14	C19	1.526923
C15	H32	1.082084
C16	H33	1.090093
C16	H34	1.089989
C16	H35	1.089917
C17	H38	1.090063
C17	H36	1.089412
C17	H37	1.089315
C18	C20	1.515503
C18	H40	1.100498
C18	H39	1.095827
C19	H41	1.090137
C19	H42	1.089489
C20	C21	1.522945
C20	H44	1.093378
C20	H43	1.093230
C21	H46	1.090183
C21	H47	1.089972
C21	H45	1.089634

Total SCF energy

	Value	Units
Total Energy	-1328.97311916	Eh
Nuclear Repulsion	1990.68491870	Eh
Electronic Energy	-3319.65803785	Eh
One Electron Energy	-5772.59597429	Eh
Two Electron Energy	2452.93793644	Eh
Potential Energy	-2653.27165225	Eh
Kinetic Energy	1324.29853309	Eh
Virial Ratio	2.00352986
Dispersion correction	-0.028149041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.70324	-9.67575	-0.97251
y	16.27112	-14.98916	1.28196
z	-14.33380	13.44694	-0.88686
μ [Debye]			4.67009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97311916	Eh
Nuclear Repulsion	1990.6849187	Eh
Dispersion correction	-0.028149041	Eh

Report data

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