pretilachlor_CONF787_gas

Title:	pretilachlor_CONF787_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366482
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_CONF787_gas
Cl	-2.731141	-2.334122	1.378212
O	3.244283	-0.111062	-1.077820
O	0.768481	-2.410682	1.615575
N	-0.060133	-0.708309	0.381376
C	-1.030705	0.317901	0.195588
C	-1.968790	0.184732	-0.837297
C	-1.028604	1.444782	1.029757
C	1.055767	-0.786464	-0.549688
C	-2.002314	-0.999736	-1.766998
C	-0.033836	1.644041	2.147570
C	2.265908	0.007128	-0.087101
C	-2.911101	1.190766	-1.010847
C	-2.004141	2.417309	0.831393
C	-0.115147	-1.610960	1.400953
C	-2.937955	2.296507	-0.180520
C	-1.598445	-0.641764	-3.196430
C	0.775597	2.931753	2.011893
C	4.399474	0.642398	-0.822399
C	-1.364661	-1.603097	2.267929
C	5.358106	0.497669	-1.986789
C	4.778180	0.980611	-3.308609
H	1.333735	-1.830674	-0.692069
H	0.725431	-0.396243	-1.512144
H	-3.017567	-1.403359	-1.772439
H	-1.371368	-1.804664	-1.393123
H	-0.569587	1.662620	3.101968
H	0.655562	0.803136	2.210290
H	1.984490	1.060698	0.060957
H	2.621943	-0.376426	0.879349
H	-3.649528	1.092873	-1.797888
H	-2.032311	3.282931	1.482135
H	-3.690715	3.061440	-0.318741
H	-1.629698	-1.522498	-3.837836
H	-0.587956	-0.235009	-3.241614
H	-2.265894	0.104729	-3.627685
H	0.141947	3.817796	2.030216
H	1.334298	2.949802	1.076129
H	1.489781	3.022429	2.830222
H	4.142794	1.705182	-0.683871
H	4.882142	0.309657	0.108428
H	-1.675545	-0.610106	2.583458
H	-1.172466	-2.219430	3.141707
H	6.261022	1.064814	-1.745528
H	5.666187	-0.547438	-2.071322
H	3.905005	0.397726	-3.596480
H	5.511139	0.899336	-4.111153
H	4.472793	2.026969	-3.247395

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	1.786970
O2	C18	1.402643
O2	C11	1.397394
O3	C14	1.210957
N4	C14	1.362844
N4	C5	1.424652
N4	C8	1.455411
C5	C7	1.402035
C5	C6	1.401638
C6	C12	1.389307
C6	C9	1.506132
C7	C10	1.509561
C7	C13	1.391700
C8	H22	1.089914
C8	C11	1.519281
C8	H23	1.089824
C9	H24	1.092557
C9	C16	1.527917
C9	H25	1.088937
C10	C17	1.527021
C10	H27	1.089185
C10	H26	1.094646
C11	H29	1.099045
C11	H28	1.100512
C12	C15	1.383050
C12	H30	1.083647
C13	C15	1.382234
C13	H31	1.083310
C14	C19	1.520853
C15	H32	1.082070
C16	H34	1.090220
C16	H33	1.089987
C16	H35	1.090285
C17	H38	1.089928
C17	H37	1.090012
C17	H36	1.089459
C18	H39	1.102082
C18	C20	1.515165
C18	H40	1.100056
C19	H42	1.086413
C19	H41	1.087308
C20	H44	1.092844
C20	C21	1.522089
C20	H43	1.093214
C21	H46	1.089913
C21	H47	1.091730
C21	H45	1.088604

Total SCF energy

	Value	Units
Total Energy	-1328.97323416	Eh
Nuclear Repulsion	1943.82529425	Eh
Electronic Energy	-3272.79852841	Eh
One Electron Energy	-5678.58019497	Eh
Two Electron Energy	2405.78166656	Eh
Potential Energy	-2653.27482329	Eh
Kinetic Energy	1324.30158914	Eh
Virial Ratio	2.00352763
Dispersion correction	-0.025723926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.01050	-25.18121	-0.17071
y	19.10327	-17.56484	1.53843
z	-15.27026	15.23145	-0.03881
μ [Debye]			3.93562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97323416	Eh
Final Single Point Energy	-1328.99895808
Nuclear Repulsion	1943.82529425	Eh
Dispersion correction	-0.025723926	Eh

Report data

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