pretilachlor_CONF11_gas

Title:	pretilachlor_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366671
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_CONF11_gas
Cl	-2.331730	-1.573586	2.393938
O	2.253727	-0.049246	-1.635804
O	0.127791	-3.355294	0.691411
N	0.284145	-1.108534	0.458215
C	-0.349389	0.141254	0.195809
C	-0.885256	0.397819	-1.075464
C	-0.405114	1.102702	1.212151
C	1.737745	-1.155997	0.508333
C	-0.816667	-0.586336	-2.217300
C	0.158581	0.880188	2.591716
C	2.426164	-1.192676	-0.847977
C	-1.492475	1.628426	-1.297441
C	-1.013005	2.323559	0.939551
C	-0.408676	-2.271192	0.619929
C	-1.557685	2.587328	-0.302681
C	-2.170822	-0.913887	-2.842064
C	1.375259	1.757558	2.884999
C	2.875042	1.111678	-1.142559
C	-1.919312	-2.161794	0.757833
C	2.999599	2.135725	-2.253897
C	1.662492	2.620960	-2.793573
H	2.091934	-0.302062	1.088300
H	2.029794	-2.050202	1.058231
H	-0.336831	-1.512663	-1.906862
H	-0.159209	-0.169680	-2.983763
H	-0.623377	1.102860	3.321549
H	0.407934	-0.168638	2.745889
H	3.496410	-1.380775	-0.666623
H	2.046828	-2.037163	-1.426710
H	-1.905666	1.848079	-2.274095
H	-1.073976	3.069547	1.723256
H	-2.034192	3.539324	-0.497058
H	-2.049395	-1.631960	-3.653007
H	-2.657532	-0.033193	-3.260158
H	-2.860252	-1.350781	-2.118716
H	1.134657	2.818015	2.807070
H	2.193698	1.562902	2.190532
H	1.748037	1.577656	3.893422
H	2.300692	1.547891	-0.311898
H	3.875727	0.872008	-0.751271
H	-2.343099	-3.155868	0.645936
H	-2.381444	-1.483602	0.046249
H	3.562208	2.983929	-1.854490
H	3.605996	1.717905	-3.061610
H	1.043311	3.036133	-1.997040
H	1.099860	1.810541	-3.255050
H	1.804183	3.396048	-3.547053

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	1.786873
O2	C11	1.399228
O2	C18	1.406082
O3	C14	1.211686
N4	C8	1.455238
N4	C14	1.363058
N4	C5	1.425550
C5	C7	1.400157
C5	C6	1.403251
C6	C12	1.390102
C6	C9	1.508991
C7	C10	1.506806
C7	C13	1.390803
C8	H22	1.091337
C8	H23	1.089625
C8	C11	1.521461
C9	H25	1.092391
C9	H24	1.088437
C9	C16	1.526878
C10	H27	1.089028
C10	C17	1.528430
C10	H26	1.092565
C11	H28	1.101679
C11	H29	1.091781
C12	C15	1.383218
C12	H30	1.082972
C13	C15	1.381807
C13	H31	1.083702
C14	C19	1.520857
C15	H32	1.082191
C16	H33	1.089955
C16	H35	1.090606
C16	H34	1.089638
C17	H38	1.090067
C17	H36	1.090198
C17	H37	1.090879
C18	H39	1.100072
C18	H40	1.100872
C18	C20	1.516331
C19	H42	1.086215
C19	H41	1.086416
C20	H44	1.093019
C20	C21	1.521367
C20	H43	1.093391
C21	H45	1.090971
C21	H47	1.090216
C21	H46	1.089172

Total SCF energy

	Value	Units
Total Energy	-1328.97058987	Eh
Nuclear Repulsion	2041.20139968	Eh
Electronic Energy	-3370.17198954	Eh
One Electron Energy	-5873.47081143	Eh
Two Electron Energy	2503.29882189	Eh
Potential Energy	-2653.27679972	Eh
Kinetic Energy	1324.30620986	Eh
Virial Ratio	2.00352213
Dispersion correction	-0.030848838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.30394	-16.00113	0.30282
y	17.37050	-16.08701	1.28349
z	-16.49132	16.07322	-0.41810
μ [Debye]			3.51637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97058987	Eh
Final Single Point Energy	-1329.00143871
Nuclear Repulsion	2041.20139968	Eh
Dispersion correction	-0.030848838	Eh

Report data

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