pretilachlor_CONF568_gas

Title:	pretilachlor_CONF568_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366529
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
pretilachlor_CONF568_gas
Cl	-1.718136	-1.005655	3.105530
O	3.101290	0.029567	-1.723683
O	0.968658	-2.124921	1.273433
N	0.039063	-0.281181	0.358981
C	-1.111916	0.499236	0.050169
C	-1.943928	0.129986	-1.012487
C	-1.373524	1.644885	0.818595
C	1.349180	0.212774	-0.044251
C	-1.689034	-1.071639	-1.886863
C	-0.454354	2.060266	1.939543
C	1.835015	-0.425804	-1.345043
C	-3.069214	0.906909	-1.272915
C	-2.495781	2.401607	0.507708
C	-0.014459	-1.452180	1.053045
C	-3.343785	2.033346	-0.523263
C	-1.467644	-0.698643	-3.351694
C	-1.144279	2.742676	3.113480
C	4.174692	-0.524761	-0.999110
C	-1.371102	-1.882807	1.587598
C	5.464975	-0.272593	-1.753194
C	5.511632	-0.954337	-3.113109
H	1.281223	1.293003	-0.176774
H	2.057722	0.024894	0.763799
H	-2.544983	-1.750084	-1.819994
H	-0.829502	-1.639649	-1.533356
H	0.079453	1.187564	2.314161
H	0.315430	2.727943	1.537196
H	1.817995	-1.519239	-1.245010
H	1.151812	-0.157211	-2.153981
H	-3.737178	0.621319	-2.076658
H	-2.724276	3.286393	1.086359
H	-4.221523	2.628315	-0.739065
H	-2.342446	-0.213145	-3.783581
H	-1.255534	-1.586320	-3.947529
H	-0.628382	-0.012557	-3.463911
H	-0.432692	2.903073	3.922832
H	-1.956246	2.127043	3.499597
H	-1.554257	3.718146	2.852358
H	4.245470	-0.087955	0.006052
H	4.027664	-1.606560	-0.862497
H	-1.322040	-2.942043	1.825018
H	-2.197540	-1.696914	0.906427
H	5.612670	0.804612	-1.865810
H	6.288286	-0.629763	-1.128934
H	6.465551	-0.776014	-3.609335
H	4.722435	-0.589179	-3.768226
H	5.389773	-2.034830	-3.016188

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	C19	1.787161
O2	C11	1.397921
O2	C18	1.408715
O3	C14	1.211474
N4	C8	1.457050
N4	C14	1.362288
N4	C5	1.424489
C5	C6	1.399224
C5	C7	1.404076
C6	C12	1.392013
C6	C9	1.507782
C7	C10	1.507959
C7	C13	1.388791
C8	H23	1.090997
C8	H22	1.090447
C8	C11	1.528358
C9	H24	1.094261
C9	C16	1.527701
C9	H25	1.089219
C10	H27	1.095556
C10	H26	1.089448
C10	C17	1.523092
C11	H28	1.098133
C11	H29	1.092378
C12	C15	1.380662
C12	H30	1.083393
C13	H31	1.081616
C13	C15	1.384785
C14	C19	1.520417
C15	H32	1.082119
C16	H35	1.089802
C16	H34	1.089945
C16	H33	1.089731
C17	H38	1.089866
C17	H37	1.089670
C17	H36	1.089557
C18	H40	1.100259
C18	C20	1.515606
C18	H39	1.098253
C19	H41	1.086626
C19	H42	1.086991
C20	H43	1.093100
C20	C21	1.521946
C20	H44	1.093212
C21	H47	1.091654
C21	H45	1.089954
C21	H46	1.088738

Total SCF energy

	Value	Units
Total Energy	-1328.97143475	Eh
Nuclear Repulsion	1938.26740452	Eh
Electronic Energy	-3267.23883927	Eh
One Electron Energy	-5667.48706952	Eh
Two Electron Energy	2400.24823026	Eh
Potential Energy	-2653.27417551	Eh
Kinetic Energy	1324.30274077	Eh
Virial Ratio	2.00352540
Dispersion correction	-0.025882860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.32433	-19.02822	-0.70390
y	5.49789	-4.99892	0.49897
z	-20.85026	20.21844	-0.63183
μ [Debye]			2.71824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97143475	Eh
Final Single Point Energy	-1328.99731761
Nuclear Repulsion	1938.26740452	Eh
Dispersion correction	-0.025882860	Eh

Report data

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