pretilachlor_CONF94_gas

Title:	pretilachlor_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366459
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_CONF94_gas
Cl	0.064539	-1.233223	2.616879
O	2.439418	0.707690	-0.933558
O	0.601938	-2.558546	-0.574147
N	-0.248060	-0.460441	-0.588767
C	-1.343284	0.369713	-0.192476
C	-2.622680	0.075351	-0.689596
C	-1.133865	1.461475	0.656231
C	0.407642	-0.154177	-1.858839
C	-2.889054	-1.040543	-1.668142
C	0.221324	1.870271	1.161342
C	1.925146	-0.211643	-1.855570
C	-3.693498	0.865320	-0.289897
C	-2.236278	2.227353	1.027880
C	-0.083447	-1.702191	-0.056079
C	-3.505864	1.934222	0.568579
C	-3.075751	-0.518597	-3.092508
C	0.716659	3.152264	0.496098
C	3.741548	0.428583	-0.481923
C	-0.796766	-2.001355	1.254371
C	3.795805	-0.647925	0.592825
C	5.215496	-0.849133	1.103652
H	0.054023	-0.834868	-2.641341
H	0.087511	0.849519	-2.139049
H	-3.794802	-1.570511	-1.362945
H	-2.093408	-1.785614	-1.663772
H	0.158650	2.020208	2.241827
H	0.946476	1.079903	0.996894
H	2.258820	-1.230736	-1.653403
H	2.254908	0.035585	-2.876444
H	-4.687156	0.634955	-0.656532
H	-2.088597	3.064945	1.699289
H	-4.349768	2.535990	0.879685
H	-3.274257	-1.337730	-3.783894
H	-2.187215	0.006915	-3.442166
H	-3.911113	0.179191	-3.151327
H	0.034656	3.986844	0.664097
H	0.827504	3.020044	-0.579022
H	1.692134	3.435115	0.891929
H	4.399156	0.153715	-1.320385
H	4.130555	1.366356	-0.075713
H	-0.768276	-3.076064	1.411577
H	-1.826648	-1.653454	1.281647
H	3.135516	-0.363934	1.416165
H	3.408251	-1.594280	0.207095
H	5.249386	-1.607904	1.884268
H	5.624302	0.071441	1.524200
H	5.887575	-1.171905	0.306769

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	1.785581
O2	C18	1.406207
O2	C11	1.399912
O3	C14	1.213050
N4	C14	1.361175
N4	C5	1.430286
N4	C8	1.461789
C5	C6	1.403792
C5	C7	1.398608
C6	C12	1.389410
C6	C9	1.507888
C7	C13	1.392841
C7	C10	1.502927
C8	C11	1.518595
C8	H23	1.090141
C8	H22	1.095763
C9	H24	1.092882
C9	H25	1.090047
C9	C16	1.528431
C10	C17	1.526896
C10	H26	1.092638
C10	H27	1.085159
C11	H29	1.100931
C11	H28	1.091220
C12	C15	1.383741
C12	H30	1.083903
C13	C15	1.381569
C13	H31	1.083587
C14	C19	1.521710
C15	H32	1.082167
C16	H34	1.089917
C16	H33	1.090137
C16	H35	1.090045
C17	H38	1.090063
C17	H37	1.088876
C17	H36	1.090814
C18	H40	1.093504
C18	H39	1.100463
C18	C20	1.522136
C19	H41	1.086520
C19	H42	1.087399
C20	H44	1.092965
C20	C21	1.522154
C20	H43	1.092942
C21	H46	1.091531
C21	H47	1.091281
C21	H45	1.089148

Total SCF energy

	Value	Units
Total Energy	-1328.97029262	Eh
Nuclear Repulsion	2007.69184172	Eh
Electronic Energy	-3336.66213434	Eh
One Electron Energy	-5806.91060278	Eh
Two Electron Energy	2470.24846844	Eh
Potential Energy	-2653.27177349	Eh
Kinetic Energy	1324.30148086	Eh
Virial Ratio	2.00352549
Dispersion correction	-0.028724189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.85012	-11.51648	-0.66635
y	8.22134	-7.73767	0.48368
z	-13.63841	13.18650	-0.45191
μ [Debye]			2.38739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97029262	Eh
Final Single Point Energy	-1328.99901681
Nuclear Repulsion	2007.69184172	Eh
Dispersion correction	-0.028724189	Eh

Report data

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