pretilachlor_CONF766_gas

Title:	pretilachlor_CONF766_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366489
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_CONF766_gas
Cl	-0.528061	-2.447435	1.706847
O	1.973870	-0.914534	-1.288604
O	1.707690	-0.001440	1.986639
N	0.223047	0.611524	0.390614
C	-1.132910	0.965265	0.114137
C	-1.895701	0.192266	-0.767952
C	-1.664000	2.112580	0.719603
C	1.250060	1.212678	-0.453561
C	-1.344315	-1.001276	-1.496627
C	-0.874359	2.978264	1.669232
C	2.429933	0.317500	-0.808128
C	-3.215309	0.568643	-1.000328
C	-2.984887	2.454910	0.453214
C	0.575688	0.001750	1.554043
C	-3.761688	1.684913	-0.394191
C	-1.017227	-0.679842	-2.953235
C	-1.231735	2.740314	3.135481
C	2.833307	-2.000028	-1.036050
C	-0.516968	-0.758325	2.293503
C	4.096887	-1.991981	-1.883858
C	3.819875	-1.979363	-3.379889
H	0.743851	1.524340	-1.366994
H	1.655221	2.121599	0.006700
H	-2.083853	-1.804778	-1.460696
H	-0.452349	-1.377053	-1.004434
H	0.198236	2.840542	1.535612
H	-1.073009	4.024839	1.425970
H	3.013005	0.856559	-1.569571
H	3.079508	0.188893	0.060547
H	-3.821277	-0.031355	-1.669055
H	-3.406325	3.339770	0.916050
H	-4.790294	1.960195	-0.587555
H	-0.249662	0.089809	-3.025529
H	-1.894923	-0.327040	-3.496073
H	-0.637838	-1.564028	-3.464893
H	-0.675394	3.417705	3.783231
H	-0.995855	1.724178	3.451752
H	-2.294561	2.901130	3.316928
H	3.095808	-2.034663	0.029933
H	2.250267	-2.898683	-1.252968
H	-1.519158	-0.361370	2.159486
H	-0.267232	-0.781086	3.351290
H	4.727198	-1.139383	-1.612320
H	4.676378	-2.881434	-1.620037
H	3.226550	-2.845482	-3.678080
H	4.746498	-2.002691	-3.953389
H	3.267314	-1.088983	-3.678383

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	1.788122
O2	C18	1.407378
O2	C11	1.398842
O3	C14	1.211849
N4	C14	1.360054
N4	C8	1.459032
N4	C5	1.428353
C5	C7	1.401777
C5	C6	1.399092
C6	C12	1.391770
C6	C9	1.503175
C7	C13	1.390286
C7	C10	1.508223
C8	H23	1.096418
C8	C11	1.522879
C8	H22	1.089835
C9	H25	1.085848
C9	H24	1.092622
C9	C16	1.527093
C10	H27	1.092684
C10	C17	1.527817
C10	H26	1.089625
C11	H28	1.100160
C11	H29	1.092284
C12	H30	1.083693
C12	C15	1.382748
C13	H31	1.083884
C13	C15	1.383622
C14	C19	1.522633
C15	H32	1.082220
C16	H35	1.089732
C16	H34	1.090639
C16	H33	1.089378
C17	H37	1.090045
C17	H38	1.090130
C17	H36	1.089933
C18	H39	1.098374
C18	H40	1.092964
C18	C20	1.521669
C19	H41	1.086241
C19	H42	1.087106
C20	H44	1.093864
C20	C21	1.521514
C20	H43	1.094508
C21	H46	1.089989
C21	H47	1.089587
C21	H45	1.091382

Total SCF energy

	Value	Units
Total Energy	-1328.96895961	Eh
Nuclear Repulsion	1996.02286639	Eh
Electronic Energy	-3324.99182600	Eh
One Electron Energy	-5783.57622695	Eh
Two Electron Energy	2458.58440095	Eh
Potential Energy	-2653.27263162	Eh
Kinetic Energy	1324.30367201	Eh
Virial Ratio	2.00352282
Dispersion correction	-0.028378303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.76144	-11.28219	-0.52076
y	7.41241	-6.54906	0.86336
z	-15.79845	15.39658	-0.40187
μ [Debye]			2.75884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96895961	Eh
Final Single Point Energy	-1328.99733791
Nuclear Repulsion	1996.02286639	Eh
Dispersion correction	-0.028378303	Eh

Report data

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