pretilachlor_CONF19_gas

Title:	pretilachlor_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366602
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_CONF19_gas
Cl	-2.895760	-2.112418	1.245055
O	2.513381	0.351827	-0.612817
O	0.433453	-3.162051	1.348770
N	0.085773	-1.251269	0.186287
C	-0.515564	0.038286	0.106306
C	-1.483131	0.276921	-0.875745
C	-0.115225	1.048347	0.996464
C	1.059564	-1.626276	-0.828734
C	-1.961741	-0.781306	-1.836078
C	0.887307	0.802892	2.098934
C	2.452364	-1.045201	-0.625856
C	-2.040385	1.548520	-0.963866
C	-0.710164	2.298968	0.878607
C	-0.186380	-2.133919	1.188038
C	-1.660526	2.553015	-0.095462
C	-1.573672	-0.495070	-3.285650
C	1.874111	1.939152	2.339742
C	2.241775	0.984393	-1.838053
C	-1.358716	-1.802670	2.100649
C	2.444709	2.478317	-1.682461
C	3.867357	2.872330	-1.313730
H	1.147052	-2.712241	-0.834897
H	0.666717	-1.338537	-1.804814
H	-3.050417	-0.839269	-1.764507
H	-1.601281	-1.765474	-1.541117
H	0.343398	0.611197	3.031665
H	1.453835	-0.104271	1.899329
H	2.849130	-1.384711	0.332934
H	3.102424	-1.462954	-1.410791
H	-2.799890	1.743036	-1.711989
H	-0.427239	3.091822	1.558451
H	-2.112166	3.533786	-0.167706
H	-1.987256	0.451225	-3.634467
H	-1.942721	-1.279682	-3.946189
H	-0.491617	-0.438732	-3.412690
H	2.593109	1.650755	3.106701
H	1.390568	2.852646	2.684781
H	2.428055	2.166952	1.431035
H	2.903795	0.591893	-2.626722
H	1.209118	0.802984	-2.164630
H	-1.380856	-0.770514	2.439623
H	-1.316359	-2.467210	2.959353
H	2.162977	2.948508	-2.628227
H	1.738109	2.851314	-0.936375
H	3.963796	3.955062	-1.231794
H	4.579962	2.536392	-2.069371
H	4.170913	2.439818	-0.361269

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	1.786194
O2	C18	1.405387
O2	C11	1.398421
O3	C14	1.211232
N4	C14	1.362587
N4	C5	1.425116
N4	C8	1.455736
C5	C7	1.404591
C5	C6	1.399127
C6	C12	1.391137
C6	C9	1.507034
C7	C13	1.389926
C7	C10	1.510218
C8	C11	1.522728
C8	H23	1.090805
C8	H22	1.089501
C9	H24	1.092565
C9	C16	1.527674
C9	H25	1.088816
C10	H27	1.087999
C10	C17	1.524092
C10	H26	1.096618
C11	H28	1.091773
C11	H29	1.101462
C12	C15	1.381097
C12	H30	1.083685
C13	C15	1.384391
C13	H31	1.082059
C14	C19	1.522155
C15	H32	1.082178
C16	H35	1.090943
C16	H34	1.090011
C16	H33	1.090046
C17	H38	1.088345
C17	H37	1.089650
C17	H36	1.090118
C18	C20	1.515652
C18	H40	1.098154
C18	H39	1.101964
C19	H42	1.086637
C19	H41	1.086618
C20	H44	1.093186
C20	C21	1.521557
C20	H43	1.093127
C21	H45	1.090102
C21	H46	1.091629
C21	H47	1.089218

Total SCF energy

	Value	Units
Total Energy	-1328.97128184	Eh
Nuclear Repulsion	2038.76892170	Eh
Electronic Energy	-3367.74020354	Eh
One Electron Energy	-5868.61543385	Eh
Two Electron Energy	2500.87523031	Eh
Potential Energy	-2653.27950145	Eh
Kinetic Energy	1324.30821961	Eh
Virial Ratio	2.00352113
Dispersion correction	-0.030583877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.00687	-21.93127	0.07560
y	20.24655	-19.06639	1.18016
z	-13.81464	13.15191	-0.66273
μ [Debye]			3.44571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97128184	Eh
Final Single Point Energy	-1329.00186571
Nuclear Repulsion	2038.7689217	Eh
Dispersion correction	-0.030583877	Eh

Report data

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