butachlor_CONF121_gas

Title:	butachlor_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368938
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_CONF121_gas
Cl	-2.063481	2.500874	1.064848
O	1.939376	-1.015114	-1.029227
O	1.303232	1.875029	0.801491
N	0.086462	0.266911	-0.237692
C	-1.086670	-0.543364	-0.299596
C	-1.172430	-1.711370	0.470223
C	-2.113677	-0.171812	-1.176126
C	-0.077923	-2.152851	1.410066
C	-2.045651	1.048129	-2.057856
C	1.091662	0.058857	-1.269658
C	-2.315910	-2.494313	0.351500
C	-3.242196	-0.980288	-1.253206
C	4.077658	0.138526	-0.593305
C	2.991817	-0.807553	-0.106904
C	-3.345447	-2.133538	-0.498555
C	0.294399	1.208617	0.729079
C	5.207386	0.258397	0.423375
C	-0.565851	-2.484725	2.817750
C	-1.934606	0.697868	-3.540935
C	-0.822605	1.410810	1.740903
C	6.318999	1.186180	-0.044376
H	0.696667	-1.392484	1.478688
H	0.417421	-3.027585	0.980099
H	-1.216129	1.692745	-1.771814
H	-2.947428	1.642969	-1.896454
H	1.625654	1.000376	-1.412328
H	0.565621	-0.182407	-2.192525
H	-2.400169	-3.405516	0.929970
H	-4.052112	-0.696049	-1.914515
H	3.663329	1.134739	-0.768084
H	4.471192	-0.219601	-1.549257
H	3.420303	-1.798572	0.060948
H	2.613468	-0.460072	0.861846
H	-4.228919	-2.753964	-0.572913
H	4.801431	0.625273	1.370454
H	5.622819	-0.732402	0.632503
H	-1.262675	-3.322051	2.831538
H	-1.071276	-1.634194	3.277273
H	0.274377	-2.754778	3.457266
H	-1.898145	1.602701	-4.147792
H	-2.784640	0.106366	-3.881241
H	-1.034722	0.119891	-3.752939
H	-1.320294	0.489389	2.032820
H	-0.401190	1.894722	2.617916
H	7.115689	1.260360	0.695888
H	5.941408	2.193648	-0.224300
H	6.765843	0.831539	-0.974427

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	1.784675
O2	C14	1.414706
O2	C10	1.389187
O3	C16	1.211236
N4	C16	1.365538
N4	C10	1.455564
N4	C5	1.427101
C5	C7	1.400392
C5	C6	1.401504
C6	C8	1.508693
C6	C11	1.390914
C7	C9	1.506762
C7	C12	1.390370
C8	H22	1.087592
C8	H23	1.093342
C8	C18	1.526364
C9	H25	1.092285
C9	C19	1.527919
C9	H24	1.088787
C10	H27	1.089317
C10	H26	1.091769
C11	H28	1.082598
C11	C15	1.383003
C12	C15	1.382080
C12	H29	1.083552
C13	H30	1.093003
C13	C17	1.524563
C13	H31	1.094060
C13	C14	1.520099
C14	H32	1.092654
C14	H33	1.096525
C15	H34	1.082118
C16	C20	1.520647
C17	C21	1.521596
C17	H35	1.093781
C17	H36	1.094533
C18	H38	1.090880
C18	H37	1.089435
C18	H39	1.089905
C19	H40	1.090104
C19	H42	1.090318
C19	H41	1.090064
C20	H44	1.086698
C20	H43	1.087164
C21	H45	1.090050
C21	H46	1.090843
C21	H47	1.091070

Total SCF energy

	Value	Units
Total Energy	-1328.97553438	Eh
Nuclear Repulsion	1964.58207839	Eh
Electronic Energy	-3293.55761277	Eh
One Electron Energy	-5720.20122992	Eh
Two Electron Energy	2426.64361715	Eh
Potential Energy	-2653.28075656	Eh
Kinetic Energy	1324.30522217	Eh
Virial Ratio	2.00352661
Dispersion correction	-0.026719047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.37200	-23.74581	-0.37381
y	-11.27993	10.39960	-0.88033
z	-4.44465	4.46693	0.02229
μ [Debye]			2.43165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97553438	Eh
Final Single Point Energy	-1329.00225343
Nuclear Repulsion	1964.58207839	Eh
Dispersion correction	-0.026719047	Eh

Report data

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