pretilachlor_CONF842_gas

Title:	pretilachlor_CONF842_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366471
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_CONF842_gas
Cl	-2.049271	-1.464369	2.762440
O	3.315317	0.691919	-0.904267
O	0.915759	-2.168335	1.185870
N	0.037793	-0.216921	0.461954
C	-1.090256	0.561811	0.073516
C	-1.667183	0.376159	-1.190883
C	-1.576950	1.534628	0.956343
C	1.360351	0.386502	0.362656
C	-1.174690	-0.651064	-2.181112
C	-0.965915	1.794982	2.308130
C	2.076661	0.040022	-0.933180
C	-2.745253	1.178956	-1.550080
C	-2.662207	2.306508	0.558363
C	-0.055924	-1.490562	0.934571
C	-3.243892	2.134885	-0.684293
C	-2.230721	-1.682401	-2.573386
C	-0.257190	3.146434	2.384978
C	4.191904	0.332589	-1.940959
C	-1.453941	-2.036304	1.179217
C	4.927110	-0.977425	-1.694052
C	5.891738	-1.296637	-2.826918
H	1.245182	1.468162	0.432492
H	1.968444	0.061725	1.207469
H	-0.297313	-1.170076	-1.798786
H	-0.839134	-0.130075	-3.082490
H	-1.760074	1.763834	3.057729
H	-0.273931	1.000586	2.582235
H	2.180890	-1.049611	-1.005835
H	1.482518	0.374289	-1.796638
H	-3.197372	1.056118	-2.526945
H	-3.057802	3.051910	1.238101
H	-4.085964	2.747113	-0.979253
H	-3.107410	-1.218832	-3.024762
H	-2.574700	-2.256133	-1.712694
H	-1.824953	-2.388857	-3.297216
H	0.163222	3.302770	3.378472
H	-0.939519	3.972044	2.181480
H	0.559646	3.215822	1.666445
H	3.662464	0.286231	-2.905248
H	4.919855	1.144520	-2.023597
H	-1.394367	-3.120630	1.219945
H	-2.183689	-1.735691	0.432507
H	5.468444	-0.906935	-0.747772
H	4.214999	-1.798985	-1.580504
H	5.369594	-1.407943	-3.778800
H	6.428635	-2.225693	-2.639326
H	6.636593	-0.508723	-2.951834

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	1.785531
O2	C11	1.400027
O2	C18	1.404369
O3	C14	1.211072
N4	C14	1.361731
N4	C8	1.457100
N4	C5	1.424711
C5	C6	1.402147
C5	C7	1.400938
C6	C12	1.391309
C6	C9	1.509401
C7	C13	1.389953
C7	C10	1.506146
C8	C11	1.520638
C8	H22	1.090013
C8	H23	1.090397
C9	H24	1.088732
C9	H25	1.093851
C9	C16	1.527330
C10	H27	1.088596
C10	H26	1.092501
C10	C17	1.527946
C11	H29	1.100136
C11	H28	1.097015
C12	H30	1.083405
C12	C15	1.382761
C13	H31	1.083588
C13	C15	1.382753
C14	C19	1.520571
C15	H32	1.082086
C16	H35	1.089797
C16	H33	1.089596
C16	H34	1.090083
C17	H38	1.090103
C17	H36	1.090054
C17	H37	1.090237
C18	H39	1.101049
C18	H40	1.093606
C18	C20	1.522376
C19	H41	1.086725
C19	H42	1.086497
C20	H44	1.093140
C20	C21	1.521772
C20	H43	1.092455
C21	H47	1.091431
C21	H46	1.089309
C21	H45	1.091377

Total SCF energy

	Value	Units
Total Energy	-1328.97073910	Eh
Nuclear Repulsion	1933.62080363	Eh
Electronic Energy	-3262.59154274	Eh
One Electron Energy	-5658.18023966	Eh
Two Electron Energy	2395.58869692	Eh
Potential Energy	-2653.27459998	Eh
Kinetic Energy	1324.30386087	Eh
Virial Ratio	2.00352402
Dispersion correction	-0.025640427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.94669	-20.54469	-0.59800
y	5.77319	-5.18040	0.59279
z	-21.63900	20.39653	-1.24248
μ [Debye]			3.81503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9707391	Eh
Final Single Point Energy	-1328.99637953
Nuclear Repulsion	1933.62080363	Eh
Dispersion correction	-0.025640427	Eh

Report data

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