butachlor_CONF756_gas

Title:	butachlor_CONF756_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368809
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
butachlor_CONF756_gas
Cl	-3.188959	0.927999	1.935362
O	2.270447	0.723281	0.292633
O	-0.526239	3.005271	1.630470
N	-0.027138	0.941968	0.820139
C	-0.411010	-0.196572	0.054346
C	-0.702075	-1.398695	0.705676
C	-0.424080	-0.089212	-1.345632
C	-0.650320	-1.519193	2.207790
C	-0.100247	1.224383	-2.015110
C	1.350162	0.998724	1.297020
C	-1.006786	-2.509448	-0.077264
C	-0.747851	-1.219623	-2.084368
C	3.806612	-0.722753	-0.834305
C	2.813198	-0.582950	0.299128
C	-1.030110	-2.421722	-1.455500
C	-0.867080	1.990541	1.066823
C	3.192008	-0.580360	-2.221519
C	-1.722316	-2.419668	2.809620
C	-0.007999	1.187739	-3.532648
C	-2.319134	1.809589	0.646724
C	4.193679	-0.862866	-3.331751
H	-0.738776	-0.531134	2.657380
H	0.337391	-1.895599	2.497169
H	0.839282	1.600103	-1.607528
H	-0.850668	1.973357	-1.739606
H	1.470671	0.301746	2.136736
H	1.517967	2.008689	1.665647
H	-1.232500	-3.455680	0.396206
H	-0.771113	-1.173131	-3.164410
H	4.267244	-1.711309	-0.739920
H	4.614531	0.003777	-0.705679
H	2.026314	-1.339916	0.190309
H	3.317512	-0.773022	1.256665
H	-1.271773	-3.294794	-2.047747
H	2.338324	-1.259467	-2.311444
H	2.791995	0.428344	-2.340702
H	-2.716349	-2.104713	2.494479
H	-1.684593	-2.370626	3.897401
H	-1.596686	-3.466331	2.533318
H	-0.956797	0.921521	-3.999533
H	0.747156	0.479826	-3.876183
H	0.272794	2.170770	-3.908714
H	-2.772524	2.792977	0.556784
H	-2.459033	1.251394	-0.274913
H	5.046079	-0.183457	-3.279918
H	3.740804	-0.745184	-4.316613
H	4.582460	-1.880773	-3.269007

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	C20	1.787284
O2	C10	1.389815
O2	C14	1.414518
O3	C16	1.209772
N4	C10	1.458627
N4	C16	1.365965
N4	C5	1.424805
C5	C7	1.404149
C5	C6	1.397873
C6	C8	1.507828
C6	C11	1.392701
C7	C9	1.509503
C7	C12	1.388664
C8	C18	1.523886
C8	H22	1.089136
C8	H23	1.095899
C9	C19	1.520781
C9	H24	1.090873
C9	H25	1.095443
C10	H26	1.097918
C10	H27	1.088151
C11	C15	1.381222
C11	H28	1.081885
C12	H29	1.081292
C12	C15	1.385708
C13	C14	1.513634
C13	H30	1.094684
C13	C17	1.523935
C13	H31	1.094131
C14	H33	1.098789
C14	H32	1.097281
C15	H34	1.082318
C16	C20	1.522395
C17	H35	1.094554
C17	C21	1.521765
C17	H36	1.091650
C18	H38	1.089539
C18	H37	1.089317
C18	H39	1.089784
C19	H41	1.090604
C19	H42	1.089321
C19	H40	1.090445
C20	H43	1.086602
C20	H44	1.086540
C21	H45	1.091269
C21	H46	1.090366
C21	H47	1.091431

Total SCF energy

	Value	Units
Total Energy	-1328.97382632	Eh
Nuclear Repulsion	2010.08711726	Eh
Electronic Energy	-3339.06094358	Eh
One Electron Energy	-5810.99769578	Eh
Two Electron Energy	2471.93675220	Eh
Potential Energy	-2653.27843290	Eh
Kinetic Energy	1324.30460658	Eh
Virial Ratio	2.00352579
Dispersion correction	-0.029013366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.87948	-23.53874	0.34074
y	-13.09281	11.77705	-1.31576
z	-18.76641	17.95416	-0.81225
μ [Debye]			4.02462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97382632	Eh
Final Single Point Energy	-1329.00283969
Nuclear Repulsion	2010.08711726	Eh
Dispersion correction	-0.029013366	Eh

Report data

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