butachlor_CONF595_gas

Title:	butachlor_CONF595_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368824
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_CONF595_gas
Cl	-1.362232	1.250783	2.772093
O	2.155182	-0.029270	-0.588994
O	0.241853	2.744937	0.385780
N	-0.123331	0.678499	-0.477268
C	-0.996713	-0.431551	-0.687729
C	-0.927208	-1.559312	0.140457
C	-1.877808	-0.376688	-1.775897
C	0.059449	-1.667410	1.275220
C	-1.975035	0.819203	-2.688232
C	1.135495	0.675732	-1.210405
C	-1.786874	-2.619966	-0.133230
C	-2.714013	-1.460932	-2.011856
C	3.977540	-0.159594	0.970907
C	2.781753	0.637613	0.488675
C	-2.673505	-2.574901	-1.193578
C	-0.453269	1.759744	0.292603
C	5.193193	-0.182863	0.045393
C	-0.478476	-2.359294	2.522104
C	-3.119462	1.760181	-2.316188
C	-1.753161	1.676626	1.080789
C	5.053171	-1.034738	-1.209610
H	0.407068	-0.676969	1.557495
H	0.945071	-2.195547	0.910936
H	-2.131957	0.462188	-3.708677
H	-1.041489	1.382162	-2.708720
H	1.418819	1.715236	-1.400364
H	0.956875	0.175023	-2.162223
H	-1.758844	-3.503300	0.490515
H	-3.398915	-1.430059	-2.851197
H	3.660520	-1.181338	1.203933
H	4.278637	0.284582	1.923985
H	2.081713	0.769232	1.321976
H	3.096893	1.644550	0.182361
H	-3.327451	-3.414998	-1.387547
H	5.449383	0.844594	-0.232253
H	6.046066	-0.552117	0.621568
H	0.261314	-2.312359	3.320829
H	-0.702257	-3.413558	2.359446
H	-1.384744	-1.873026	2.881620
H	-2.974183	2.208209	-1.333128
H	-4.074566	1.234427	-2.298510
H	-3.199223	2.576061	-3.034495
H	-2.212344	2.662711	1.091759
H	-2.465383	0.942593	0.715177
H	4.293202	-0.650969	-1.886221
H	4.778085	-2.060491	-0.958410
H	5.997249	-1.073236	-1.754692

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	1.787366
O2	C10	1.386701
O2	C14	1.413752
O3	C16	1.209331
N4	C16	1.367718
N4	C10	1.456757
N4	C5	1.428041
C5	C7	1.401231
C5	C6	1.400917
C6	C11	1.392450
C6	C8	1.507602
C7	C9	1.507303
C7	C12	1.389425
C8	H22	1.086964
C8	H23	1.093599
C8	C18	1.524069
C9	H24	1.092425
C9	H25	1.090344
C9	C19	1.527603
C10	H26	1.094041
C10	H27	1.090217
C11	H28	1.081722
C11	C15	1.382926
C12	C15	1.382804
C12	H29	1.083761
C13	C14	1.515913
C13	H31	1.093759
C13	H30	1.094881
C13	C17	1.528048
C14	H33	1.098664
C14	H32	1.096253
C15	H34	1.082142
C16	C20	1.522454
C17	H36	1.093489
C17	C21	1.523263
C17	H35	1.094709
C18	H38	1.089958
C18	H39	1.089509
C18	H37	1.089704
C19	H41	1.090391
C19	H42	1.089948
C19	H40	1.090065
C20	H43	1.087811
C20	H44	1.086157
C21	H47	1.090816
C21	H45	1.087490
C21	H46	1.091303

Total SCF energy

	Value	Units
Total Energy	-1328.97434623	Eh
Nuclear Repulsion	1980.42602707	Eh
Electronic Energy	-3309.40037330	Eh
One Electron Energy	-5751.88045736	Eh
Two Electron Energy	2442.48008406	Eh
Potential Energy	-2653.27573446	Eh
Kinetic Energy	1324.30138823	Eh
Virial Ratio	2.00352862
Dispersion correction	-0.027625455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.17361	-16.83659	-0.66298
y	-8.94794	8.26087	-0.68707
z	-10.72755	9.96181	-0.76574
μ [Debye]			3.11095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97434623	Eh
Final Single Point Energy	-1329.00197168
Nuclear Repulsion	1980.42602707	Eh
Dispersion correction	-0.027625455	Eh

Report data

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