butachlor_CONF1436_gas

Title:	butachlor_CONF1436_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368914
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_CONF1436_gas
Cl	-2.765645	1.277258	2.357796
O	2.053727	0.287163	-0.300753
O	0.309822	2.433538	1.449597
N	-0.083083	0.367313	0.603940
C	-0.955367	-0.527743	-0.086104
C	-1.503318	-1.611005	0.608469
C	-1.213674	-0.312966	-1.449828
C	-1.199631	-1.857865	2.065378
C	-0.608342	0.866662	-2.173647
C	1.278726	-0.035538	0.815214
C	-2.325181	-2.489421	-0.092851
C	-2.050409	-1.208966	-2.102463
C	4.169818	0.353067	-1.394006
C	3.416139	-0.006409	-0.129877
C	-2.598556	-2.289983	-1.431500
C	-0.462639	1.622857	0.998825
C	5.662315	0.071853	-1.270709
C	-2.377309	-2.379807	2.880697
C	-0.812525	0.889069	-3.680826
C	-1.947943	1.942403	0.913766
C	6.428728	0.399706	-2.543918
H	-0.842798	-0.937994	2.526749
H	-0.371050	-2.571066	2.136989
H	0.458740	0.902707	-1.956244
H	-1.014839	1.797833	-1.762891
H	1.290818	-1.119539	0.989770
H	1.658377	0.459074	1.715858
H	-2.761415	-3.338643	0.415862
H	-2.274595	-1.073684	-3.151435
H	4.009591	1.411311	-1.618805
H	3.754410	-0.212503	-2.233307
H	3.559653	-1.074929	0.095930
H	3.827148	0.553260	0.723887
H	-3.242332	-2.981108	-1.959826
H	6.075338	0.649307	-0.438275
H	5.817460	-0.980524	-1.014181
H	-2.109749	-2.428290	3.935911
H	-2.683656	-3.382545	2.583732
H	-3.239711	-1.721510	2.783787
H	-0.405096	-0.003343	-4.157020
H	-0.299839	1.749848	-4.108605
H	-1.864029	0.969341	-3.958765
H	-2.067867	3.022080	0.935163
H	-2.449278	1.531226	0.041693
H	6.321394	1.452047	-2.811030
H	6.066771	-0.190424	-3.387116
H	7.493410	0.195460	-2.432153

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	1.787813
O2	C14	1.404119
O2	C10	1.396476
O3	C16	1.207102
N4	C16	1.369813
N4	C10	1.435775
N4	C5	1.427643
C5	C7	1.404491
C5	C6	1.398620
C6	C8	1.508559
C6	C11	1.392452
C7	C9	1.510584
C7	C12	1.388839
C8	C18	1.524498
C8	H22	1.089200
C8	H23	1.095596
C9	H25	1.095920
C9	C19	1.521112
C9	H24	1.089600
C10	H26	1.098032
C10	H27	1.095416
C11	C15	1.380757
C11	H28	1.081789
C12	H29	1.081158
C12	C15	1.385372
C13	H30	1.093658
C13	C17	1.523755
C13	H31	1.094011
C13	C14	1.515017
C14	H32	1.101508
C14	H33	1.100487
C15	H34	1.082234
C16	C20	1.521668
C17	H36	1.094246
C17	H35	1.094069
C17	C21	1.521820
C18	H37	1.089686
C18	H39	1.089258
C18	H38	1.089734
C19	H42	1.090575
C19	H41	1.089395
C19	H40	1.090485
C20	H43	1.086528
C20	H44	1.086699
C21	H45	1.091005
C21	H47	1.089842
C21	H46	1.090985

Total SCF energy

	Value	Units
Total Energy	-1328.97643999	Eh
Nuclear Repulsion	1926.85478842	Eh
Electronic Energy	-3255.83122841	Eh
One Electron Energy	-5644.77486071	Eh
Two Electron Energy	2388.94363230	Eh
Potential Energy	-2653.27533443	Eh
Kinetic Energy	1324.29889444	Eh
Virial Ratio	2.00353209
Dispersion correction	-0.024281488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.04834	-26.87007	0.17828
y	-9.10559	8.08441	-1.02118
z	-18.04784	17.29681	-0.75103
μ [Debye]			3.25374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97643999	Eh
Final Single Point Energy	-1329.00072148
Nuclear Repulsion	1926.85478842	Eh
Dispersion correction	-0.024281488	Eh

Report data

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