butachlor_CONF773_gas

Title:	butachlor_CONF773_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368807
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_CONF773_gas
Cl	-3.206194	0.816756	1.930813
O	2.255559	0.805431	0.257071
O	-0.634721	3.001268	1.685365
N	-0.035863	1.002369	0.793375
C	-0.379556	-0.153673	0.035079
C	-0.624011	-1.362268	0.693656
C	-0.414493	-0.050315	-1.364019
C	-0.542094	-1.475146	2.195333
C	-0.134658	1.270502	-2.038922
C	1.345106	1.130479	1.253439
C	-0.911253	-2.482485	-0.082253
C	-0.717965	-1.190669	-2.095880
C	3.781611	-0.692425	-0.812521
C	2.858395	-0.469139	0.366117
C	-0.959519	-2.397846	-1.460204
C	-0.928254	1.992585	1.084593
C	3.070006	-0.755093	-2.158303
C	-1.543851	-2.439636	2.818182
C	-0.070377	1.235470	-3.558159
C	-2.370902	1.756576	0.659991
C	4.011355	-1.106025	-3.300751
H	-0.684965	-0.493229	2.644507
H	0.472212	-1.786450	2.470042
H	0.804020	1.667849	-1.649646
H	-0.896321	2.002030	-1.747709
H	1.493415	0.501391	2.141167
H	1.489265	2.169033	1.546133
H	-1.104642	-3.433231	0.396144
H	-0.755964	-1.147844	-3.175586
H	4.308512	-1.635659	-0.636059
H	4.549369	0.086935	-0.828684
H	2.102377	-1.264389	0.389800
H	3.430311	-0.534044	1.301950
H	-1.187656	-3.278224	-2.046963
H	2.262453	-1.491344	-2.106846
H	2.591533	0.204615	-2.361715
H	-2.561084	-2.193283	2.515926
H	-1.494024	-2.379685	3.904930
H	-1.353101	-3.477920	2.547632
H	-1.019816	0.941657	-4.006932
H	0.698080	0.549369	-3.916792
H	0.175034	2.225800	-3.939928
H	-2.865289	2.721532	0.586812
H	-2.485940	1.209579	-0.271665
H	4.469700	-2.085356	-3.152415
H	4.818912	-0.377457	-3.389968
H	3.486459	-1.131675	-4.256148

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	1.787726
O2	C10	1.388283
O2	C14	1.414154
O3	C16	1.210178
N4	C10	1.461214
N4	C16	1.364440
N4	C5	1.424630
C5	C7	1.403346
C5	C6	1.397921
C6	C8	1.508140
C6	C11	1.392634
C7	C9	1.509423
C7	C12	1.388569
C8	C18	1.523712
C8	H22	1.089188
C8	H23	1.095989
C9	C19	1.521000
C9	H24	1.091117
C9	H25	1.095476
C10	H27	1.088598
C10	H26	1.098093
C11	C15	1.381391
C11	H28	1.081749
C12	H29	1.081223
C12	C15	1.385535
C13	C14	1.513728
C13	H30	1.094739
C13	C17	1.523627
C13	H31	1.094128
C14	H33	1.098674
C14	H32	1.097518
C15	H34	1.082311
C16	C20	1.522242
C17	H35	1.094009
C17	C21	1.521341
C17	H36	1.091491
C18	H38	1.089540
C18	H37	1.089409
C18	H39	1.089778
C19	H41	1.090815
C19	H42	1.089370
C19	H40	1.090485
C20	H43	1.086699
C20	H44	1.086472
C21	H46	1.091292
C21	H47	1.090393
C21	H45	1.091409

Total SCF energy

	Value	Units
Total Energy	-1328.97338916	Eh
Nuclear Repulsion	2014.48213675	Eh
Electronic Energy	-3343.45552591	Eh
One Electron Energy	-5819.80034396	Eh
Two Electron Energy	2476.34481805	Eh
Potential Energy	-2653.28004454	Eh
Kinetic Energy	1324.30665538	Eh
Virial Ratio	2.00352391
Dispersion correction	-0.029237406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.90873	-23.49391	0.41482
y	-13.06775	11.79993	-1.26782
z	-18.56195	17.73927	-0.82268
μ [Debye]			3.98363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97338916	Eh
Final Single Point Energy	-1329.00262657
Nuclear Repulsion	2014.48213675	Eh
Dispersion correction	-0.029237406	Eh

Report data

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