pretilachlor_CONF981_gas

Title:	pretilachlor_CONF981_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366455
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_CONF981_gas
Cl	-2.021808	-2.651160	1.224071
O	3.174310	-0.218115	-1.246006
O	0.969248	-1.425227	2.212932
N	0.065523	-0.027107	0.685075
C	-1.050390	0.770252	0.290891
C	-1.815774	0.402289	-0.820307
C	-1.336299	1.935818	1.014816
C	1.384784	0.332505	0.172128
C	-1.474413	-0.772128	-1.694813
C	-0.516917	2.387196	2.197784
C	2.086481	-0.793981	-0.575751
C	-2.908434	1.193871	-1.160840
C	-2.431417	2.702606	0.634298
C	-0.009797	-0.915888	1.714431
C	-3.221378	2.331369	-0.439548
C	-0.747377	-0.334980	-2.965752
C	-1.198832	2.124263	3.539929
C	4.033625	-1.164258	-1.825222
C	-1.399479	-1.294221	2.207185
C	5.127732	-0.450554	-2.593684
C	4.608190	0.371660	-3.764848
H	1.245185	1.171931	-0.508732
H	2.027076	0.676847	0.987621
H	-2.395386	-1.292639	-1.965483
H	-0.871058	-1.496463	-1.151579
H	0.469019	1.922660	2.197101
H	-0.339441	3.461198	2.100131
H	2.414555	-1.568271	0.126148
H	1.393596	-1.268494	-1.285024
H	-3.519266	0.909862	-2.009633
H	-2.662662	3.606094	1.186512
H	-4.074493	2.935047	-0.720118
H	-1.353609	0.354677	-3.553627
H	-0.516979	-1.195265	-3.594716
H	0.191938	0.170465	-2.738571
H	-1.332522	1.059021	3.728027
H	-2.183096	2.591089	3.584276
H	-0.602194	2.524722	4.359333
H	4.475755	-1.807243	-1.050103
H	3.478414	-1.828489	-2.506367
H	-2.131986	-0.493650	2.151117
H	-1.312946	-1.644501	3.232781
H	5.692737	0.185371	-1.907409
H	5.827355	-1.209234	-2.954172
H	5.427251	0.841348	-4.309302
H	3.935989	1.160198	-3.430285
H	4.059941	-0.253386	-4.472217

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	1.787481
O2	C11	1.401512
O2	C18	1.403246
O3	C14	1.210974
N4	C8	1.460440
N4	C14	1.362049
N4	C5	1.427033
C5	C7	1.401555
C5	C6	1.398560
C6	C9	1.503510
C6	C12	1.391571
C7	C10	1.508159
C7	C13	1.389979
C8	H22	1.089814
C8	H23	1.093682
C8	C11	1.523375
C9	H25	1.088026
C9	H24	1.091964
C9	C16	1.528059
C10	H26	1.089892
C10	H27	1.092938
C10	C17	1.528233
C11	H29	1.099236
C11	H28	1.095363
C12	C15	1.382786
C12	H30	1.083617
C13	C15	1.383835
C13	H31	1.083838
C14	C19	1.522222
C15	H32	1.082105
C16	H33	1.090294
C16	H34	1.090307
C16	H35	1.090595
C17	H36	1.089952
C17	H38	1.089847
C17	H37	1.090261
C18	H40	1.101554
C18	C20	1.515578
C18	H39	1.099872
C19	H42	1.087213
C19	H41	1.086565
C20	H44	1.093169
C20	C21	1.522362
C20	H43	1.092980
C21	H45	1.089907
C21	H46	1.088843
C21	H47	1.091618

Total SCF energy

	Value	Units
Total Energy	-1328.97252371	Eh
Nuclear Repulsion	1941.05720519	Eh
Electronic Energy	-3270.02972891	Eh
One Electron Energy	-5673.11562247	Eh
Two Electron Energy	2403.08589356	Eh
Potential Energy	-2653.26963146	Eh
Kinetic Energy	1324.29710775	Eh
Virial Ratio	2.00353049
Dispersion correction	-0.026253802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.85622	-19.41800	-0.56177
y	12.83383	-11.86699	0.96684
z	-15.60008	15.14459	-0.45549
μ [Debye]			3.06900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97252371	Eh
Final Single Point Energy	-1328.99877752
Nuclear Repulsion	1941.05720519	Eh
Dispersion correction	-0.026253802	Eh

Report data

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