pretilachlor_CONF1639_gas

Title:	pretilachlor_CONF1639_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366629
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_CONF1639_gas
Cl	-3.230458	-2.780345	1.645169
O	2.349244	0.070451	-1.296648
O	-0.398389	-3.141587	1.186334
N	0.169031	-1.078795	0.475111
C	-0.223679	0.252678	0.154946
C	-0.599491	0.557129	-1.159660
C	-0.217506	1.235337	1.153311
C	1.550147	-1.531158	0.292176
C	-0.634248	-0.475097	-2.254737
C	0.176266	0.936552	2.579089
C	2.526742	-0.415292	0.003694
C	-0.969354	1.862651	-1.457702
C	-0.610955	2.527290	0.814958
C	-0.716494	-2.001859	0.951545
C	-0.978573	2.842549	-0.479770
C	-2.055064	-0.824319	-2.693888
C	1.281266	1.842325	3.117103
C	2.788831	1.392811	-1.467769
C	-2.128034	-1.473783	1.197857
C	2.611076	1.807297	-2.913648
C	3.046111	3.248731	-3.136744
H	1.872638	-2.038638	1.203906
H	1.599942	-2.275469	-0.507491
H	-0.115601	-1.382323	-1.951585
H	-0.078266	-0.089784	-3.112561
H	-0.706196	1.041329	3.218424
H	0.491404	-0.102258	2.675527
H	2.414767	0.383654	0.749166
H	3.541987	-0.817110	0.132244
H	-1.254294	2.114080	-2.472784
H	-0.629356	3.297288	1.576468
H	-1.275239	3.853385	-0.727684
H	-2.599443	0.054570	-3.040515
H	-2.632821	-1.268157	-1.882739
H	-2.037435	-1.545969	-3.510483
H	1.544433	1.559109	4.135942
H	0.982170	2.889806	3.138183
H	2.183563	1.773039	2.509010
H	2.217303	2.069955	-0.813856
H	3.848372	1.493774	-1.184651
H	-2.526646	-0.970912	0.318588
H	-2.118629	-0.741686	2.006171
H	3.185355	1.136675	-3.557238
H	1.561001	1.691118	-3.192894
H	2.457412	3.939513	-2.530962
H	2.924707	3.541964	-4.178899
H	4.095851	3.395595	-2.877149

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	1.767068
O2	C11	1.399407
O2	C18	1.403978
O3	C14	1.206357
N4	C8	1.464779
N4	C14	1.364988
N4	C5	1.424622
C5	C7	1.400853
C5	C6	1.400755
C6	C12	1.389250
C6	C9	1.505288
C7	C13	1.392274
C7	C10	1.509030
C8	H22	1.092148
C8	C11	1.510668
C8	H23	1.093593
C9	H25	1.092449
C9	H24	1.088097
C9	C16	1.527589
C10	H27	1.089834
C10	C17	1.526731
C10	H26	1.094745
C11	H29	1.099411
C11	H28	1.098445
C12	C15	1.384426
C12	H30	1.083881
C13	C15	1.382336
C13	H31	1.083113
C14	C19	1.527082
C15	H32	1.082248
C16	H35	1.089916
C16	H34	1.090302
C16	H33	1.090387
C17	H36	1.089725
C17	H37	1.089550
C17	H38	1.090283
C18	H40	1.101352
C18	H39	1.101259
C18	C20	1.514583
C19	H41	1.088524
C19	H42	1.090608
C20	H44	1.092764
C20	C21	1.522090
C20	H43	1.092583
C21	H45	1.091200
C21	H46	1.089409
C21	H47	1.091289

Total SCF energy

	Value	Units
Total Energy	-1328.96881120	Eh
Nuclear Repulsion	1996.96970640	Eh
Electronic Energy	-3325.93851760	Eh
One Electron Energy	-5784.75481957	Eh
Two Electron Energy	2458.81630196	Eh
Potential Energy	-2653.27237946	Eh
Kinetic Energy	1324.30356826	Eh
Virial Ratio	2.00352279
Dispersion correction	-0.029047710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.41033	-21.53580	0.87453
y	25.11987	-22.95426	2.16561
z	-14.15945	13.74225	-0.41720
μ [Debye]			6.03040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9688112	Eh
Final Single Point Energy	-1328.99785891
Nuclear Repulsion	1996.9697064	Eh
Dispersion correction	-0.029047710	Eh

Report data

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