pretilachlor_CONF41_gas

Title:	pretilachlor_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366554
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_CONF41_gas
Cl	-3.181788	-1.979486	0.945245
O	1.981520	0.177345	-1.356799
O	-0.124396	-3.407033	1.454860
N	0.105025	-1.372245	0.480999
C	-0.381577	-0.043754	0.291521
C	-1.166592	0.245968	-0.829131
C	-0.046015	0.950039	1.221907
C	1.257987	-1.831058	-0.289042
C	-1.541644	-0.784126	-1.860568
C	0.746328	0.657106	2.473547
C	2.359406	-0.803081	-0.436684
C	-1.613056	1.550311	-1.004334
C	-0.515954	2.241732	1.007081
C	-0.516191	-2.271616	1.297061
C	-1.290887	2.543767	-0.098308
C	-0.857803	-0.547449	-3.206177
C	1.906678	1.615252	2.725984
C	2.798940	1.314946	-1.364370
C	-1.767131	-1.797442	2.021453
C	2.205977	2.350878	-2.296721
C	3.037794	3.624850	-2.322755
H	1.663377	-2.702246	0.222521
H	0.946009	-2.169061	-1.282616
H	-2.625478	-0.756566	-1.995902
H	-1.320485	-1.789367	-1.504952
H	0.069574	0.694704	3.334357
H	1.131981	-0.361671	2.448612
H	2.598568	-0.364604	0.542956
H	3.267180	-1.326618	-0.772719
H	-2.232488	1.785639	-1.861825
H	-0.283864	3.021760	1.721328
H	-1.654033	3.552625	-0.245758
H	-1.144412	-1.317870	-3.922036
H	0.225698	-0.554633	-3.107812
H	-1.138757	0.416934	-3.630997
H	1.575668	2.646047	2.847783
H	2.621313	1.597270	1.902934
H	2.438589	1.337001	3.635572
H	2.875784	1.737647	-0.350939
H	3.823967	1.062090	-1.678939
H	-1.734998	-0.759693	2.341872
H	-1.923557	-2.443078	2.881487
H	2.131840	1.931218	-3.303038
H	1.186860	2.571805	-1.970269
H	2.608172	4.361897	-3.000220
H	4.059006	3.432462	-2.656136
H	3.094884	4.084443	-1.334683

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	1.786790
O2	C11	1.396655
O2	C18	1.400846
O3	C14	1.211435
N4	C14	1.364087
N4	C5	1.427435
N4	C8	1.460409
C5	C7	1.402086
C5	C6	1.398588
C6	C12	1.389725
C6	C9	1.505198
C7	C13	1.391209
C7	C10	1.510040
C8	C11	1.513823
C8	H22	1.088580
C8	H23	1.094882
C9	C16	1.527848
C9	H25	1.088983
C9	H24	1.092598
C10	H27	1.089613
C10	C17	1.525838
C10	H26	1.095629
C11	H28	1.099616
C11	H29	1.100484
C12	C15	1.382617
C12	H30	1.083682
C13	C15	1.383341
C13	H31	1.082801
C14	C19	1.521327
C15	H32	1.082317
C16	H34	1.087981
C16	H35	1.090615
C16	H33	1.090022
C17	H38	1.089818
C17	H37	1.090155
C17	H36	1.089468
C18	H40	1.101622
C18	H39	1.100738
C18	C20	1.514608
C19	H41	1.086565
C19	H42	1.086726
C20	H44	1.092694
C20	H43	1.092833
C20	C21	1.521710
C21	H45	1.089391
C21	H46	1.091343
C21	H47	1.091225

Total SCF energy

	Value	Units
Total Energy	-1328.96995339	Eh
Nuclear Repulsion	2028.88337090	Eh
Electronic Energy	-3357.85332429	Eh
One Electron Energy	-5848.91456192	Eh
Two Electron Energy	2491.06123763	Eh
Potential Energy	-2653.27907555	Eh
Kinetic Energy	1324.30912215	Eh
Virial Ratio	2.00351944
Dispersion correction	-0.030010563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.45943	-24.65978	0.79965
y	22.02973	-20.47458	1.55515
z	-11.26079	11.24982	-0.01098
μ [Debye]			4.44491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96995339	Eh
Final Single Point Energy	-1328.99996395
Nuclear Repulsion	2028.8833709	Eh
Dispersion correction	-0.030010563	Eh

Report data

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