pretilachlor_CONF405_gas

Title:	pretilachlor_CONF405_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366556
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_CONF405_gas
Cl	-2.252845	-2.635913	0.942371
O	3.141198	-0.142915	-1.126649
O	0.911298	-1.740956	2.151399
N	0.000269	-0.218293	0.753814
C	-1.129885	0.582996	0.411707
C	-1.811663	0.350040	-0.785998
C	-1.524563	1.610303	1.280637
C	1.321220	0.220317	0.312647
C	-1.371881	-0.677152	-1.791271
C	-0.765963	1.954050	2.535926
C	2.082464	-0.816867	-0.503259
C	-2.920076	1.137928	-1.081010
C	-2.639393	2.371016	0.949375
C	-0.071758	-1.197561	1.697357
C	-3.339769	2.134730	-0.220605
C	-0.584320	-0.048121	-2.940069
C	0.213394	3.105975	2.312711
C	4.037854	-0.999421	-1.782416
C	-1.457129	-1.612262	2.171239
C	5.112742	-0.176525	-2.462851
C	4.569475	0.760630	-3.532159
H	1.171080	1.105530	-0.305364
H	1.924984	0.520856	1.173771
H	-2.255629	-1.178678	-2.191724
H	-0.778831	-1.455591	-1.314702
H	-1.479468	2.239072	3.312771
H	-0.221314	1.095439	2.930285
H	2.447872	-1.619686	0.146039
H	1.416071	-1.276473	-1.246820
H	-3.465538	0.954600	-1.999224
H	-2.960747	3.157983	1.621576
H	-4.211253	2.729335	-0.461209
H	-0.295522	-0.804367	-3.670548
H	0.327828	0.435588	-2.588928
H	-1.174459	0.707396	-3.459511
H	-0.304424	4.001593	1.969497
H	0.961917	2.852266	1.562865
H	0.738071	3.354196	3.235440
H	4.494619	-1.699436	-1.067313
H	3.511815	-1.613087	-2.531156
H	-2.118714	-0.773290	2.373951
H	-1.337669	-2.209956	3.070633
H	5.662017	0.391917	-1.708044
H	5.831486	-0.870719	-2.906298
H	3.878919	1.488678	-3.109522
H	4.034931	0.206880	-4.306345
H	5.375462	1.309421	-4.019142

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	1.786377
O2	C11	1.401337
O2	C18	1.402721
O3	C14	1.211541
N4	C14	1.361774
N4	C8	1.460109
N4	C5	1.427007
C5	C6	1.397708
C5	C7	1.402202
C6	C9	1.503032
C6	C12	1.391538
C7	C10	1.506448
C7	C13	1.389700
C8	H22	1.089992
C8	H23	1.093796
C8	C11	1.523465
C9	H25	1.088482
C9	H24	1.092200
C9	C16	1.528290
C10	H27	1.090584
C10	H26	1.092618
C10	C17	1.528364
C11	H28	1.095276
C11	H29	1.099182
C12	C15	1.382047
C12	H30	1.083630
C13	C15	1.383911
C13	H31	1.083716
C14	C19	1.521773
C15	H32	1.082095
C16	H35	1.090362
C16	H33	1.090372
C16	H34	1.090545
C17	H37	1.089460
C17	H38	1.090105
C17	H36	1.089983
C18	C20	1.515102
C18	H40	1.101778
C18	H39	1.100013
C19	H42	1.086471
C19	H41	1.087502
C20	H44	1.093226
C20	C21	1.522110
C20	H43	1.092961
C21	H46	1.091669
C21	H47	1.089926
C21	H45	1.088827

Total SCF energy

	Value	Units
Total Energy	-1328.97309648	Eh
Nuclear Repulsion	1949.61813653	Eh
Electronic Energy	-3278.59123301	Eh
One Electron Energy	-5690.29866533	Eh
Two Electron Energy	2411.70743232	Eh
Potential Energy	-2653.27938906	Eh
Kinetic Energy	1324.30629258	Eh
Virial Ratio	2.00352396
Dispersion correction	-0.026425924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.72921	-23.20343	-0.47422
y	16.41769	-15.49118	0.92651
z	-16.04174	15.69681	-0.34492
μ [Debye]			2.78705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97309648	Eh
Final Single Point Energy	-1328.9995224
Nuclear Repulsion	1949.61813653	Eh
Dispersion correction	-0.026425924	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License