butachlor_CONF1072_gas

Title:	butachlor_CONF1072_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368958
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_CONF1072_gas
Cl	-2.666802	1.657958	2.141902
O	2.134106	-0.157716	-0.043924
O	0.631880	2.322962	1.461813
N	-0.015018	0.286786	0.702875
C	-0.965890	-0.509426	-0.004004
C	-1.733124	-1.436975	0.702946
C	-1.093647	-0.353571	-1.395477
C	-1.601075	-1.655451	2.186878
C	-0.248279	0.652507	-2.140900
C	1.256043	-0.293819	1.031780
C	-2.652167	-2.209079	-0.003983
C	-2.025790	-1.141962	-2.056410
C	4.291035	-0.442338	-1.006810
C	3.435950	-0.606363	0.233031
C	-2.800744	-2.062940	-1.367360
C	-0.223267	1.608988	0.996451
C	4.419446	0.997350	-1.490266
C	-1.003291	-3.019015	2.529400
C	-0.418360	0.666242	-3.652431
C	-1.630199	2.142267	0.769611
C	5.318868	1.113837	-2.712258
H	-2.592918	-1.576420	2.638365
H	-1.008729	-0.864945	2.645227
H	0.799524	0.476565	-1.897799
H	-0.459093	1.660503	-1.766926
H	1.097450	-1.354798	1.264860
H	1.649294	0.197681	1.928386
H	-3.264508	-2.925440	0.531080
H	-2.153609	-1.045417	-3.125605
H	3.885918	-1.069024	-1.807372
H	5.284428	-0.842159	-0.780349
H	3.427062	-1.664175	0.539386
H	3.870235	-0.036184	1.068864
H	-3.523362	-2.665594	-1.901954
H	3.431169	1.399168	-1.720881
H	4.814869	1.618360	-0.680970
H	-1.614134	-3.835256	2.143329
H	-0.927160	-3.146947	3.609336
H	-0.004098	-3.138803	2.108954
H	0.251271	1.405058	-4.091288
H	-1.432633	0.929743	-3.954666
H	-0.173755	-0.298664	-4.098086
H	-1.584985	3.227831	0.754545
H	-2.105077	1.779517	-0.138718
H	6.328427	0.758337	-2.499830
H	5.399328	2.146511	-3.051632
H	4.933071	0.523442	-3.544987

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	1.786696
O2	C14	1.404559
O2	C10	1.395227
O3	C16	1.207310
N4	C16	1.370318
N4	C10	1.435575
N4	C5	1.427511
C5	C7	1.405991
C5	C6	1.395985
C6	C8	1.505730
C6	C11	1.393030
C7	C9	1.510793
C7	C12	1.388266
C8	C18	1.527735
C8	H22	1.092629
C8	H23	1.088971
C9	H25	1.095607
C9	C19	1.521132
C9	H24	1.089929
C10	H27	1.095500
C10	H26	1.097795
C11	C15	1.379213
C11	H28	1.083710
C12	H29	1.081127
C12	C15	1.386919
C13	C14	1.515018
C13	H30	1.094420
C13	H31	1.094519
C13	C17	1.524113
C14	H33	1.101056
C14	H32	1.101317
C15	H34	1.082201
C16	C20	1.521611
C17	H35	1.091482
C17	H36	1.094063
C17	C21	1.521773
C18	H38	1.090149
C18	H37	1.090151
C18	H39	1.090647
C19	H41	1.090655
C19	H40	1.089427
C19	H42	1.090634
C20	H44	1.087271
C20	H43	1.086610
C21	H46	1.089984
C21	H45	1.091199
C21	H47	1.091258

Total SCF energy

	Value	Units
Total Energy	-1328.97660507	Eh
Nuclear Repulsion	1955.02084565	Eh
Electronic Energy	-3283.99745071	Eh
One Electron Energy	-5701.13715491	Eh
Two Electron Energy	2417.13970420	Eh
Potential Energy	-2653.27939028	Eh
Kinetic Energy	1324.30278521	Eh
Virial Ratio	2.00352927
Dispersion correction	-0.025237225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.29976	-26.31419	-0.01443
y	-10.78418	9.73065	-1.05353
z	-17.98686	17.32868	-0.65818
μ [Debye]			3.15769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97660507	Eh
Final Single Point Energy	-1329.00184229
Nuclear Repulsion	1955.02084565	Eh
Dispersion correction	-0.025237225	Eh

Report data

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