pretilachlor_CONF754_gas

Title:	pretilachlor_CONF754_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366492
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_CONF754_gas
Cl	-2.749821	-2.277302	1.158905
O	2.691631	0.275731	-0.884244
O	0.520047	-3.062357	0.630917
N	0.059632	-1.008513	-0.186347
C	-0.616984	0.242614	-0.091205
C	-1.716429	0.476584	-0.931391
C	-0.156355	1.221843	0.796952
C	0.918899	-1.250503	-1.338971
C	-2.203982	-0.572822	-1.899629
C	1.009429	1.014414	1.730790
C	2.401281	-1.079150	-1.078148
C	-2.336442	1.718901	-0.874473
C	-0.810120	2.450211	0.818411
C	-0.101530	-2.024165	0.704279
C	-1.886392	2.701343	-0.010136
C	-3.711382	-0.588598	-2.119802
C	0.656513	1.218178	3.202638
C	4.048483	0.521045	-0.627745
C	-1.141309	-1.831985	1.796378
C	4.280355	2.012978	-0.494321
C	3.894014	2.801752	-1.737819
H	0.747898	-2.265714	-1.699681
H	0.617154	-0.566052	-2.132085
H	-1.898988	-1.559935	-1.554343
H	-1.703106	-0.426346	-2.862871
H	1.444702	0.026101	1.597896
H	1.798814	1.716869	1.453857
H	2.705888	-1.687072	-0.216298
H	2.945327	-1.473821	-1.950643
H	-3.185110	1.925540	-1.512524
H	-0.460916	3.225702	1.489304
H	-2.378091	3.665066	0.015372
H	-4.242152	-0.680255	-1.172673
H	-3.988826	-1.438810	-2.742341
H	-4.073737	0.306527	-2.624816
H	0.299014	2.227773	3.403692
H	1.531599	1.051551	3.831259
H	-0.121164	0.529950	3.535698
H	4.368898	0.006447	0.290959
H	4.672410	0.123178	-1.444259
H	-1.214396	-0.815038	2.169562
H	-0.911398	-2.510070	2.613813
H	3.730419	2.389636	0.372404
H	5.339661	2.163678	-0.269970
H	2.829383	2.715111	-1.948570
H	4.437389	2.446432	-2.615296
H	4.125015	3.860122	-1.616136

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	1.786614
O2	C18	1.402504
O2	C11	1.399144
O3	C14	1.212263
N4	C14	1.360418
N4	C5	1.425546
N4	C8	1.457889
C5	C6	1.403365
C5	C7	1.399961
C6	C12	1.389607
C6	C9	1.508789
C7	C13	1.391674
C7	C10	1.508023
C8	C11	1.514875
C8	H23	1.090208
C8	H22	1.090874
C9	H25	1.095521
C9	C16	1.523476
C9	H24	1.089328
C10	C17	1.527222
C10	H27	1.092366
C10	H26	1.088065
C11	H28	1.097789
C11	H29	1.101362
C12	C15	1.383769
C12	H30	1.081687
C13	C15	1.381274
C13	H31	1.083248
C14	C19	1.520116
C15	H32	1.082211
C16	H33	1.089574
C16	H34	1.089674
C16	H35	1.089766
C17	H36	1.089729
C17	H37	1.090277
C17	H38	1.090582
C18	C20	1.515728
C18	H39	1.100679
C18	H40	1.101943
C19	H42	1.086673
C19	H41	1.085721
C20	H44	1.093240
C20	C21	1.522403
C20	H43	1.093395
C21	H47	1.090099
C21	H45	1.088743
C21	H46	1.091547

Total SCF energy

	Value	Units
Total Energy	-1328.97316162	Eh
Nuclear Repulsion	1990.48249811	Eh
Electronic Energy	-3319.45565973	Eh
One Electron Energy	-5772.18994824	Eh
Two Electron Energy	2452.73428851	Eh
Potential Energy	-2653.27416677	Eh
Kinetic Energy	1324.30100515	Eh
Virial Ratio	2.00352802
Dispersion correction	-0.027504458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.88155	-19.36999	0.51156
y	18.21725	-17.01376	1.20349
z	-7.01932	6.85542	-0.16390
μ [Debye]			3.34991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97316162	Eh
Final Single Point Energy	-1329.00066608
Nuclear Repulsion	1990.48249811	Eh
Dispersion correction	-0.027504458	Eh

Report data

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