pretilachlor_CONF838_gas

Title:	pretilachlor_CONF838_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366473
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_CONF838_gas
Cl	-1.558122	-2.944927	1.103135
O	2.118851	-0.244976	-1.522067
O	1.021579	-1.419920	2.263283
N	0.253359	0.140559	0.825305
C	-0.839843	0.895427	0.300829
C	-1.498633	0.483736	-0.863073
C	-1.231448	2.056889	0.982991
C	1.612878	0.641324	0.634565
C	-1.115926	-0.745047	-1.644383
C	-0.590333	2.505172	2.271608
C	2.526750	-0.251176	-0.182658
C	-2.576580	1.246036	-1.310090
C	-2.295711	2.798034	0.486739
C	0.088808	-0.892042	1.697942
C	-2.972775	2.393352	-0.650549
C	-0.758721	-0.430021	-3.094248
C	-1.326713	1.982701	3.503705
C	2.731130	-1.227541	-2.319068
C	-1.327209	-1.389962	1.949688
C	4.215265	-0.995010	-2.570663
C	4.516145	0.370628	-3.170826
H	1.539491	1.615624	0.151027
H	2.084705	0.791274	1.608722
H	-1.950866	-1.449916	-1.619562
H	-0.279823	-1.253619	-1.172914
H	0.456677	2.209724	2.327545
H	-0.592910	3.597230	2.297207
H	3.545874	0.147232	-0.070495
H	2.536701	-1.266278	0.230532
H	-3.112000	0.929931	-2.196926
H	-2.601723	3.697765	1.007530
H	-3.809160	2.971578	-1.020741
H	-0.446125	-1.336754	-3.613137
H	0.057883	0.288107	-3.143510
H	-1.603146	-0.016670	-3.646551
H	-1.297841	0.894622	3.561385
H	-2.374207	2.284303	3.494468
H	-0.874150	2.367509	4.417707
H	2.583393	-2.225143	-1.879767
H	2.195565	-1.211924	-3.271646
H	-2.113866	-0.715229	1.625478
H	-1.432103	-1.583881	3.015251
H	4.786935	-1.132754	-1.648388
H	4.557766	-1.783412	-3.246881
H	5.580577	0.484507	-3.375346
H	4.219925	1.178379	-2.502061
H	3.982100	0.515767	-4.111328

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	1.785466
O2	C11	1.400156
O2	C18	1.405536
O3	C14	1.211746
N4	C8	1.461314
N4	C14	1.361924
N4	C5	1.428283
C5	C6	1.399343
C5	C7	1.402745
C6	C9	1.505595
C6	C12	1.393878
C7	C13	1.388603
C7	C10	1.507488
C8	H22	1.090163
C8	H23	1.092743
C8	C11	1.516434
C9	C16	1.526088
C9	H24	1.092969
C9	H25	1.086277
C10	H27	1.092361
C10	C17	1.527513
C10	H26	1.089334
C11	H29	1.096019
C11	H28	1.099965
C12	H30	1.083086
C12	C15	1.381412
C13	H31	1.083689
C13	C15	1.384055
C14	C19	1.521974
C15	H32	1.082094
C16	H33	1.090471
C16	H35	1.090390
C16	H34	1.088566
C17	H38	1.090087
C17	H37	1.090088
C17	H36	1.089989
C18	C20	1.523164
C18	H40	1.092922
C18	H39	1.100010
C19	H42	1.088132
C19	H41	1.085913
C20	H43	1.093788
C20	H44	1.093689
C20	C21	1.521740
C21	H46	1.089704
C21	H45	1.089868
C21	H47	1.091244

Total SCF energy

	Value	Units
Total Energy	-1328.97110243	Eh
Nuclear Repulsion	1978.52528034	Eh
Electronic Energy	-3307.49638277	Eh
One Electron Energy	-5748.34148251	Eh
Two Electron Energy	2440.84509974	Eh
Potential Energy	-2653.26975931	Eh
Kinetic Energy	1324.29865688	Eh
Virial Ratio	2.00352824
Dispersion correction	-0.027745012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.50155	-16.65882	-0.15727
y	13.72197	-12.57175	1.15022
z	-13.59570	13.18619	-0.40951
μ [Debye]			3.12902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97110243	Eh
Final Single Point Energy	-1328.99884744
Nuclear Repulsion	1978.52528034	Eh
Dispersion correction	-0.027745012	Eh

Report data

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