butachlor_CONF433_gas

Title:	butachlor_CONF433_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368843
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_CONF433_gas
Cl	-2.335227	1.645893	2.356641
O	2.278771	-0.821586	-0.144094
O	0.819530	1.820583	1.535651
N	0.099273	-0.074100	0.520050
C	-0.941928	-0.784662	-0.150763
C	-1.810328	-1.588604	0.602289
C	-1.056594	-0.689529	-1.542777
C	-1.625501	-1.783175	2.087539
C	-0.105138	0.109499	-2.395192
C	1.316383	-0.803370	0.854001
C	-2.835777	-2.250192	-0.065628
C	-2.101923	-1.363344	-2.165478
C	4.123394	0.118715	-1.315392
C	3.049740	0.355941	-0.273968
C	-2.990183	-2.130863	-1.435022
C	-0.062306	1.202949	0.984664
C	4.998063	1.349429	-1.520564
C	-2.915539	-1.935001	2.883726
C	-0.499141	1.573771	-2.571867
C	-1.439342	1.833708	0.822161
C	6.069818	1.136282	-2.579069
H	-1.060747	-0.951999	2.506776
H	-1.003158	-2.671281	2.243872
H	-0.067906	-0.359471	-3.380945
H	0.904274	0.040405	-1.995809
H	1.033529	-1.843011	1.019651
H	1.710707	-0.390609	1.787756
H	-3.526373	-2.869690	0.490549
H	-2.207292	-1.293654	-3.241536
H	3.652616	-0.160191	-2.263557
H	4.743050	-0.731484	-1.015982
H	3.501352	0.625848	0.690067
H	2.427275	1.207930	-0.575302
H	-3.795803	-2.652111	-1.935369
H	4.371404	2.201176	-1.801875
H	5.470355	1.625065	-0.573060
H	-2.693916	-1.957066	3.950281
H	-3.448169	-2.856850	2.650852
H	-3.588490	-1.098557	2.700286
H	0.156247	2.061746	-3.293520
H	-0.419808	2.135968	-1.641761
H	-1.523204	1.671018	-2.934029
H	-1.311723	2.899817	0.649549
H	-2.049139	1.403772	0.033436
H	6.684723	2.026608	-2.710185
H	5.627438	0.895368	-3.546900
H	6.734024	0.313890	-2.309223

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	1.786761
O2	C14	1.413446
O2	C10	1.386620
O3	C16	1.209419
N4	C10	1.457640
N4	C16	1.368513
N4	C5	1.427931
C5	C7	1.399965
C5	C6	1.402686
C6	C8	1.509300
C6	C11	1.391171
C7	C9	1.506760
C7	C12	1.390862
C8	H23	1.095666
C8	C18	1.523536
C8	H22	1.088834
C9	H25	1.087747
C9	H24	1.092258
C9	C19	1.526612
C10	H27	1.094423
C10	H26	1.090092
C11	C15	1.383228
C11	H28	1.081681
C12	H29	1.083448
C12	C15	1.382627
C13	C14	1.514455
C13	H31	1.093827
C13	H30	1.094732
C13	C17	1.523745
C14	H33	1.097338
C14	H32	1.098256
C15	H34	1.082160
C16	C20	1.523316
C17	H36	1.093983
C17	H35	1.094217
C17	C21	1.521356
C18	H37	1.089561
C18	H38	1.089831
C18	H39	1.089106
C19	H41	1.089705
C19	H42	1.090561
C19	H40	1.090154
C20	H44	1.085718
C20	H43	1.087506
C21	H46	1.091071
C21	H45	1.089945
C21	H47	1.091016

Total SCF energy

	Value	Units
Total Energy	-1328.97679789	Eh
Nuclear Repulsion	1955.39052857	Eh
Electronic Energy	-3284.36732646	Eh
One Electron Energy	-5701.69906887	Eh
Two Electron Energy	2417.33174242	Eh
Potential Energy	-2653.27818492	Eh
Kinetic Energy	1324.30138703	Eh
Virial Ratio	2.00353047
Dispersion correction	-0.026683536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.04204	-22.38032	-0.33828
y	-3.22658	2.66145	-0.56513
z	-17.11137	16.23044	-0.88093
μ [Debye]			2.79579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97679789	Eh
Final Single Point Energy	-1329.00348142
Nuclear Repulsion	1955.39052857	Eh
Dispersion correction	-0.026683536	Eh

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