butachlor_CONF265_gas

Title:	butachlor_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368882
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_CONF265_gas
Cl	-2.413429	2.308452	1.063399
O	2.157244	-0.161677	-0.963955
O	1.049421	2.238241	0.712867
N	0.000975	0.529854	-0.334510
C	-1.011870	-0.472859	-0.344831
C	-0.884915	-1.602099	0.470536
C	-2.103413	-0.311258	-1.210507
C	0.293396	-1.842766	1.377451
C	-2.205899	0.886149	-2.122756
C	1.007020	0.505227	-1.375796
C	-1.891806	-2.561776	0.427622
C	-3.076609	-1.302424	-1.230578
C	4.436029	-0.158828	-0.259467
C	3.366827	0.564164	-1.051906
C	-2.977036	-2.416599	-0.414460
C	0.129182	1.453526	0.661295
C	4.154097	-0.240955	1.236046
C	1.232673	-2.918094	0.834662
C	-3.625273	1.358601	-2.408183
C	-0.965362	1.490592	1.716407
C	5.281145	-0.921418	1.999498
H	-0.077126	-2.148036	2.359969
H	0.867789	-0.930967	1.535992
H	-1.710640	0.649392	-3.071108
H	-1.645258	1.717393	-1.697171
H	1.224232	1.533574	-1.680312
H	0.565871	-0.018757	-2.227660
H	-1.815177	-3.435569	1.064007
H	-3.931694	-1.203185	-1.885420
H	5.379710	0.371162	-0.423737
H	4.578128	-1.163984	-0.668631
H	3.233161	1.578796	-0.659463
H	3.685471	0.653248	-2.099522
H	-3.750686	-3.172949	-0.437084
H	3.990492	0.766292	1.629911
H	3.222233	-0.784722	1.401721
H	1.659259	-2.609499	-0.117555
H	0.713033	-3.864943	0.685812
H	2.054388	-3.095236	1.529505
H	-4.200288	0.638529	-2.990030
H	-3.602206	2.284803	-2.981536
H	-4.165558	1.552247	-1.481938
H	-1.273176	0.507002	2.062933
H	-0.605817	2.078684	2.556333
H	6.222980	-0.381665	1.886701
H	5.443549	-1.939414	1.640534
H	5.063723	-0.980774	3.066212

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	1.786676
O2	C14	1.413390
O2	C10	1.391901
O3	C16	1.210486
N4	C16	1.364271
N4	C5	1.425270
N4	C10	1.448106
C5	C6	1.398615
C5	C7	1.402489
C6	C8	1.506264
C6	C11	1.391636
C7	C12	1.389217
C7	C9	1.508803
C8	C18	1.527479
C8	H23	1.089238
C8	H22	1.093535
C9	H25	1.089223
C9	H24	1.095768
C9	C19	1.522925
C10	H26	1.094262
C10	H27	1.093089
C11	H28	1.083684
C11	C15	1.381268
C12	C15	1.384684
C12	H29	1.081590
C13	C17	1.524070
C13	H30	1.094718
C13	C14	1.514553
C13	H31	1.094507
C14	H33	1.098622
C14	H32	1.096064
C15	H34	1.082179
C16	C20	1.520744
C17	H35	1.093820
C17	H36	1.091559
C17	C21	1.521882
C18	H39	1.090597
C18	H37	1.088083
C18	H38	1.090278
C19	H41	1.089548
C19	H40	1.089813
C19	H42	1.089650
C20	H44	1.086554
C20	H43	1.087327
C21	H45	1.091380
C21	H46	1.091580
C21	H47	1.090263

Total SCF energy

	Value	Units
Total Energy	-1328.97621958	Eh
Nuclear Repulsion	1983.79343561	Eh
Electronic Energy	-3312.76965519	Eh
One Electron Energy	-5758.84599482	Eh
Two Electron Energy	2446.07633963	Eh
Potential Energy	-2653.28676852	Eh
Kinetic Energy	1324.31054894	Eh
Virial Ratio	2.00352309
Dispersion correction	-0.027642556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.03596	-23.24495	-0.20899
y	-14.42588	13.60279	-0.82309
z	-2.93732	2.61374	-0.32358
μ [Debye]			2.30990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97621958	Eh
Final Single Point Energy	-1329.00386214
Nuclear Repulsion	1983.79343561	Eh
Dispersion correction	-0.027642556	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License