pretilachlor_CONF1682_gas

Title:	pretilachlor_CONF1682_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366623
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_CONF1682_gas
Cl	-1.602669	-3.116295	2.221940
O	3.025247	0.383937	-1.735559
O	0.793031	-1.879648	1.168352
N	-0.081120	0.001125	0.275756
C	-1.208700	0.842560	0.052592
C	-1.981558	0.691420	-1.106453
C	-1.507684	1.833182	0.998396
C	1.242790	0.496226	-0.082336
C	-1.720244	-0.383084	-2.132729
C	-0.701982	2.026537	2.256641
C	1.741870	-0.067819	-1.412360
C	-3.044088	1.567019	-1.309095
C	-2.587368	2.675616	0.762250
C	-0.168859	-1.188038	0.942424
C	-3.347315	2.551617	-0.386951
C	-2.929340	-1.276301	-2.401012
C	0.154938	3.291252	2.219768
C	4.073336	-0.253460	-1.044903
C	-1.579484	-1.557999	1.392120
C	5.383712	0.040318	-1.747643
C	6.561362	-0.605514	-1.031752
H	1.190922	1.583375	-0.148748
H	1.938004	0.247935	0.721401
H	-0.882753	-1.007992	-1.826849
H	-1.411752	0.090170	-3.069598
H	-1.388744	2.088431	3.105006
H	-0.062482	1.165340	2.450492
H	1.700007	-1.165143	-1.380458
H	1.082601	0.265095	-2.217292
H	-3.644884	1.474968	-2.205485
H	-2.834316	3.437795	1.491994
H	-4.180725	3.219201	-0.562006
H	-3.774600	-0.718169	-2.802482
H	-3.269978	-1.773630	-1.492190
H	-2.676432	-2.050986	-3.124492
H	0.709113	3.408755	3.150930
H	-0.456091	4.183221	2.081647
H	0.877255	3.260405	1.404425
H	4.134392	0.086938	-0.001303
H	3.906207	-1.340038	-1.007178
H	-2.257666	-1.610002	0.541016
H	-1.975921	-0.799936	2.068533
H	5.326783	-0.321251	-2.777071
H	5.528466	1.121995	-1.803948
H	6.653225	-0.246638	-0.005219
H	7.499896	-0.385295	-1.539304
H	6.459140	-1.691194	-0.990991

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	1.765623
O2	C18	1.407754
O2	C11	1.398427
O3	C14	1.206068
N4	C14	1.366109
N4	C8	1.458113
N4	C5	1.424518
C5	C6	1.401263
C5	C7	1.401880
C6	C12	1.391656
C6	C9	1.508670
C7	C13	1.389668
C7	C10	1.506560
C8	H22	1.090410
C8	H23	1.091313
C8	C11	1.528460
C9	H24	1.088790
C9	H25	1.094011
C9	C16	1.526999
C10	H26	1.093250
C10	C17	1.528128
C10	H27	1.090045
C11	H28	1.098586
C11	H29	1.092421
C12	C15	1.382653
C12	H30	1.083026
C13	H31	1.083710
C13	C15	1.383314
C14	C19	1.526093
C15	H32	1.082074
C16	H35	1.089735
C16	H33	1.089566
C16	H34	1.090563
C17	H36	1.089945
C17	H38	1.089714
C17	H37	1.089974
C18	C20	1.515663
C18	H40	1.100003
C18	H39	1.099409
C19	H42	1.090576
C19	H41	1.089501
C20	H44	1.092771
C20	C21	1.521992
C20	H43	1.092564
C21	H45	1.091330
C21	H47	1.091243
C21	H46	1.089473

Total SCF energy

	Value	Units
Total Energy	-1328.97002593	Eh
Nuclear Repulsion	1903.47982204	Eh
Electronic Energy	-3232.44984798	Eh
One Electron Energy	-5597.71221954	Eh
Two Electron Energy	2365.26237156	Eh
Potential Energy	-2653.26904674	Eh
Kinetic Energy	1324.29902080	Eh
Virial Ratio	2.00352715
Dispersion correction	-0.024691433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.12221	-19.85789	-0.73568
y	15.42503	-14.01202	1.41301
z	-13.43365	12.94724	-0.48641
μ [Debye]			4.23376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97002593	Eh
Final Single Point Energy	-1328.99471737
Nuclear Repulsion	1903.47982204	Eh
Dispersion correction	-0.024691433	Eh

Report data

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