pretilachlor_CONF553_gas

Title:	pretilachlor_CONF553_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366531
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_CONF553_gas
Cl	-2.594351	-1.322254	2.372418
O	2.589406	0.174742	-0.904145
O	0.453439	-2.817563	1.680531
N	0.285303	-0.708177	0.880916
C	-0.462426	0.285661	0.184426
C	-0.697981	0.143715	-1.190511
C	-0.924028	1.405272	0.886146
C	1.679062	-0.439119	1.205889
C	-0.223478	-1.041519	-1.993783
C	-0.693697	1.606182	2.361035
C	2.669948	-0.784004	0.112012
C	-1.396995	1.150702	-1.847239
C	-1.621804	2.384823	0.188312
C	-0.224218	-1.925154	1.218451
C	-1.854977	2.265527	-1.168480
C	-1.339764	-1.770359	-2.739406
C	0.239068	2.778766	2.659468
C	3.461072	-0.061045	-1.977809
C	-1.720225	-2.122164	1.035305
C	3.506556	1.162580	-2.872447
C	2.164668	1.538143	-3.483902
H	1.779003	0.619940	1.447528
H	1.936164	-1.004811	2.100589
H	0.309127	-1.753977	-1.365887
H	0.512576	-0.689374	-2.720278
H	-1.659816	1.787911	2.838054
H	-0.308668	0.698098	2.822284
H	3.678875	-0.795789	0.553323
H	2.479828	-1.799693	-0.262387
H	-1.576036	1.065594	-2.912210
H	-1.993859	3.250545	0.723451
H	-2.396028	3.038974	-1.697766
H	-1.845551	-1.123061	-3.455715
H	-2.100963	-2.158198	-2.061447
H	-0.935447	-2.616246	-3.295721
H	1.219956	2.639511	2.203795
H	0.383499	2.893205	3.733933
H	-0.161327	3.718714	2.279008
H	4.475328	-0.281290	-1.611557
H	3.137766	-0.942576	-2.554107
H	-1.933562	-3.186217	1.088739
H	-2.110719	-1.715219	0.106896
H	3.901047	2.004732	-2.298342
H	4.233250	0.965263	-3.665089
H	1.423742	1.765870	-2.718386
H	1.771912	0.728309	-4.102407
H	2.261777	2.415407	-4.123717

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	1.786568
O2	C18	1.402908
O2	C11	1.399377
O3	C14	1.212077
N4	C8	1.456216
N4	C5	1.425451
N4	C14	1.361828
C5	C7	1.399649
C5	C6	1.402172
C6	C9	1.508370
C6	C12	1.390660
C7	C10	1.506225
C7	C13	1.390462
C8	C11	1.515707
C8	H23	1.089310
C8	H22	1.090864
C9	C16	1.527500
C9	H25	1.092509
C9	H24	1.088815
C10	C17	1.527765
C10	H27	1.088859
C10	H26	1.092684
C11	H28	1.101285
C11	H29	1.099065
C12	H30	1.083265
C12	C15	1.383219
C13	H31	1.083639
C13	C15	1.381841
C14	C19	1.519997
C15	H32	1.082174
C16	H35	1.090176
C16	H33	1.089915
C16	H34	1.090629
C17	H37	1.090152
C17	H36	1.090491
C17	H38	1.090215
C18	C20	1.516478
C18	H39	1.100620
C18	H40	1.101700
C19	H41	1.086543
C19	H42	1.086293
C20	H44	1.093298
C20	C21	1.521706
C20	H43	1.092904
C21	H45	1.089424
C21	H47	1.090131
C21	H46	1.092079

Total SCF energy

	Value	Units
Total Energy	-1328.97277772	Eh
Nuclear Repulsion	2014.04067393	Eh
Electronic Energy	-3343.01345165	Eh
One Electron Energy	-5819.28925087	Eh
Two Electron Energy	2476.27579922	Eh
Potential Energy	-2653.27493732	Eh
Kinetic Energy	1324.30215960	Eh
Virial Ratio	2.00352685
Dispersion correction	-0.028999913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.39405	-18.02488	0.36917
y	11.44349	-10.64289	0.80061
z	-20.98976	19.90909	-1.08068
μ [Debye]			3.54499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97277772	Eh
Final Single Point Energy	-1329.00177764
Nuclear Repulsion	2014.04067393	Eh
Dispersion correction	-0.028999913	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License