pretilachlor_CONF1058_gas

Title:	pretilachlor_CONF1058_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366675
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_CONF1058_gas
Cl	-2.704198	-2.212339	1.550159
O	3.246696	-0.130574	-1.186558
O	0.763008	-2.295067	1.796635
N	-0.002447	-0.678904	0.410884
C	-0.927820	0.368388	0.132923
C	-1.888230	0.174645	-0.868550
C	-0.835924	1.586200	0.823174
C	1.115834	-0.850829	-0.504417
C	-2.006203	-1.103785	-1.655733
C	0.186214	1.849935	1.903487
C	2.283091	0.073298	-0.195284
C	-2.762398	1.215362	-1.158317
C	-1.728251	2.601392	0.494380
C	-0.091401	-1.489458	1.502848
C	-2.685783	2.421449	-0.486646
C	-1.623695	-0.929504	-3.124716
C	-0.423998	2.258362	3.242983
C	4.350400	0.728754	-1.090535
C	-1.349305	-1.368095	2.349194
C	5.285605	0.477238	-2.256942
C	4.640989	0.728057	-3.613109
H	1.447106	-1.887817	-0.470528
H	0.766696	-0.646268	-1.517188
H	-3.039503	-1.453213	-1.593678
H	-1.404345	-1.892985	-1.208123
H	0.824846	0.981219	2.055687
H	0.853957	2.647349	1.564169
H	1.942078	1.119660	-0.191938
H	2.680379	-0.145061	0.806618
H	-3.519482	1.072740	-1.920348
H	-1.667207	3.551152	1.011540
H	-3.373298	3.221711	-0.726994
H	-1.723674	-1.872659	-3.662022
H	-0.592609	-0.593138	-3.236853
H	-2.258689	-0.196744	-3.623121
H	0.357661	2.418824	3.985194
H	-1.094241	1.491406	3.632000
H	-0.997957	3.181201	3.167827
H	4.021379	1.780486	-1.099364
H	4.883463	0.573003	-0.140714
H	-1.665976	-0.343254	2.522280
H	-1.166615	-1.860830	3.300251
H	6.154335	1.128669	-2.130631
H	5.661414	-0.547631	-2.203140
H	5.356876	0.575788	-4.420709
H	4.270132	1.751736	-3.691220
H	3.800487	0.057455	-3.783901

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	1.785200
O2	C11	1.397398
O2	C18	1.402080
O3	C14	1.210509
N4	C14	1.362826
N4	C8	1.455296
N4	C5	1.424920
C5	C6	1.401025
C5	C7	1.402839
C6	C12	1.389686
C6	C9	1.505974
C7	C13	1.391031
C7	C10	1.510430
C8	H22	1.089144
C8	C11	1.520547
C8	H23	1.090618
C9	H24	1.092547
C9	C16	1.527939
C9	H25	1.088772
C10	H26	1.088891
C10	H27	1.094023
C10	C17	1.527554
C11	H29	1.099694
C11	H28	1.100534
C12	C15	1.382627
C12	H30	1.083609
C13	H31	1.083155
C13	C15	1.382628
C14	C19	1.520971
C15	H32	1.082064
C16	H33	1.090062
C16	H34	1.090346
C16	H35	1.090212
C17	H38	1.089362
C17	H37	1.090313
C17	H36	1.089778
C18	H40	1.100261
C18	H39	1.102031
C18	C20	1.516039
C19	H42	1.086588
C19	H41	1.086526
C20	H44	1.092924
C20	C21	1.522376
C20	H43	1.093165
C21	H45	1.089907
C21	H46	1.091584
C21	H47	1.088724

Total SCF energy

	Value	Units
Total Energy	-1328.97244129	Eh
Nuclear Repulsion	1941.68163590	Eh
Electronic Energy	-3270.65407720	Eh
One Electron Energy	-5674.24805894	Eh
Two Electron Energy	2403.59398175	Eh
Potential Energy	-2653.27518726	Eh
Kinetic Energy	1324.30274597	Eh
Virial Ratio	2.00352615
Dispersion correction	-0.025654619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.38890	-22.52196	-0.13306
y	16.72772	-15.10545	1.62227
z	-15.00321	14.79184	-0.21137
μ [Debye]			4.17206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97244129	Eh
Final Single Point Energy	-1328.99809591
Nuclear Repulsion	1941.6816359	Eh
Dispersion correction	-0.025654619	Eh

Report data

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