butachlor_CONF472_gas

Title:	butachlor_CONF472_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368836
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_CONF472_gas
Cl	-3.187911	0.552735	2.023877
O	1.955002	1.012527	-0.098516
O	-0.774363	3.016383	1.786757
N	-0.175889	1.087837	0.750681
C	-0.534004	-0.064920	-0.010737
C	-0.628499	-1.306166	0.626124
C	-0.751536	0.061579	-1.388839
C	-0.376143	-1.496718	2.097928
C	-0.636086	1.370953	-2.127192
C	1.227766	1.263905	1.059917
C	-0.956234	-2.420923	-0.138133
C	-1.096585	-1.075674	-2.110629
C	3.695349	-0.247459	-1.133747
C	3.269855	0.546898	0.085108
C	-1.195692	-2.310624	-1.494956
C	-1.080340	2.020286	1.171511
C	2.859775	-1.500658	-1.367909
C	0.921738	-2.252707	2.374713
C	0.467313	1.364631	-3.181492
C	-2.541606	1.740061	0.856993
C	3.320444	-2.291686	-2.583160
H	-1.213598	-2.054231	2.523901
H	-0.370318	-0.540196	2.618695
H	-0.450226	2.194633	-1.440147
H	-1.593567	1.586524	-2.611698
H	1.525855	0.565807	1.855831
H	1.368531	2.280640	1.434206
H	-1.042437	-3.386318	0.346531
H	-1.287482	-0.990457	-3.173797
H	4.746645	-0.522058	-0.999860
H	3.663853	0.396625	-2.018418
H	3.329475	-0.097033	0.975687
H	3.958230	1.385274	0.255063
H	-1.466009	-3.184953	-2.072495
H	2.907068	-2.137094	-0.478305
H	1.809245	-1.229874	-1.486627
H	1.084289	-2.366595	3.446619
H	1.785526	-1.732702	1.958557
H	0.905912	-3.249651	1.933750
H	0.502283	2.321353	-3.703049
H	0.313232	0.587565	-3.930369
H	1.436435	1.198106	-2.716208
H	-3.096166	2.665607	0.985578
H	-2.712395	1.344768	-0.141160
H	2.703330	-3.177331	-2.734062
H	4.355248	-2.623140	-2.480367
H	3.257787	-1.691088	-3.492351

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	1.785797
O2	C14	1.406900
O2	C10	1.390694
O3	C16	1.210107
N4	C16	1.365500
N4	C5	1.427183
N4	C10	1.448059
C5	C7	1.400888
C5	C6	1.398289
C6	C8	1.505391
C6	C11	1.390749
C7	C9	1.507632
C7	C12	1.390462
C8	H23	1.089113
C8	H22	1.092522
C8	C18	1.527293
C9	C19	1.526132
C9	H24	1.088588
C9	H25	1.094526
C10	H26	1.099853
C10	H27	1.092546
C11	C15	1.382199
C11	H28	1.083659
C12	C15	1.383466
C12	H29	1.083527
C13	H30	1.094785
C13	C14	1.515802
C13	H31	1.094751
C13	C17	1.524311
C14	H33	1.098007
C14	H32	1.100606
C15	H34	1.082162
C16	C20	1.520771
C17	H35	1.094844
C17	H36	1.091344
C17	C21	1.521439
C18	H37	1.090126
C18	H39	1.090228
C18	H38	1.090743
C19	H40	1.090212
C19	H42	1.087850
C19	H41	1.090133
C20	H43	1.086603
C20	H44	1.087076
C21	H47	1.091454
C21	H46	1.091443
C21	H45	1.089940

Total SCF energy

	Value	Units
Total Energy	-1328.97316130	Eh
Nuclear Repulsion	2031.74182061	Eh
Electronic Energy	-3360.71498192	Eh
One Electron Energy	-5854.49700955	Eh
Two Electron Energy	2493.78202763	Eh
Potential Energy	-2653.29063019	Eh
Kinetic Energy	1324.31746888	Eh
Virial Ratio	2.00351554
Dispersion correction	-0.030239829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.95767	-28.37146	0.58621
y	-12.91529	11.93017	-0.98512
z	-17.39584	16.62217	-0.77367
μ [Debye]			3.51530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9731613	Eh
Final Single Point Energy	-1329.00340113
Nuclear Repulsion	2031.74182061	Eh
Dispersion correction	-0.030239829	Eh

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