pretilachlor_CONF157_gas

Title:	pretilachlor_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366633
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_CONF157_gas
Cl	-1.073555	-1.648395	2.800254
O	3.017258	0.074533	-1.676459
O	0.346615	-2.848200	-0.161537
N	-0.279716	-0.681380	-0.266354
C	-1.295489	0.297697	-0.052983
C	-2.453770	0.261376	-0.842420
C	-1.111135	1.292759	0.911605
C	0.762529	-0.397093	-1.248721
C	-2.655924	-0.739068	-1.950530
C	0.150731	1.424792	1.716903
C	2.181007	-0.489057	-0.700331
C	-3.440931	1.214534	-0.621235
C	-2.122523	2.230328	1.097261
C	-0.399967	-1.959644	0.186717
C	-3.282010	2.192042	0.345494
C	-2.298889	-0.154944	-3.317330
C	1.071121	2.507708	1.155717
C	4.377210	-0.245454	-1.532758
C	-1.518152	-2.247675	1.177391
C	5.044032	0.378719	-0.313948
C	4.924121	1.894908	-0.270784
H	0.662436	-1.066997	-2.107343
H	0.594543	0.618606	-1.606992
H	-3.703003	-1.051210	-1.958821
H	-2.073551	-1.646697	-1.789566
H	-0.112463	1.673370	2.747286
H	0.678178	0.473979	1.765644
H	2.246503	0.052053	0.252570
H	2.447535	-1.532776	-0.503460
H	-4.345797	1.186145	-1.216999
H	-1.995711	2.997116	1.852437
H	-4.062204	2.923046	0.512451
H	-1.254169	0.151989	-3.357311
H	-2.906862	0.721722	-3.541087
H	-2.461915	-0.887419	-4.107885
H	1.982108	2.589416	1.749503
H	0.583726	3.483028	1.157511
H	1.364460	2.294374	0.127112
H	4.513544	-1.336562	-1.506099
H	4.866377	0.118223	-2.440308
H	-1.636990	-3.325586	1.245296
H	-2.467920	-1.790342	0.909894
H	4.639295	-0.055205	0.605046
H	6.098402	0.088425	-0.334230
H	3.883866	2.214677	-0.214950
H	5.357257	2.351210	-1.162441
H	5.443015	2.306528	0.594864

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	1.786194
O2	C11	1.403487
O2	C18	1.404461
O3	C14	1.211692
N4	C14	1.361504
N4	C5	1.426854
N4	C8	1.460184
C5	C6	1.402193
C5	C7	1.398058
C6	C12	1.389935
C6	C9	1.506540
C7	C10	1.502745
C7	C13	1.391549
C8	C11	1.523571
C8	H22	1.093628
C8	H23	1.090056
C9	H24	1.092646
C9	C16	1.528665
C9	H25	1.090348
C10	C17	1.527990
C10	H27	1.088403
C10	H26	1.092132
C11	H29	1.095055
C11	H28	1.097775
C12	C15	1.383959
C12	H30	1.083754
C13	C15	1.382400
C13	H31	1.083668
C14	C19	1.521425
C15	H32	1.082102
C16	H33	1.089608
C16	H35	1.089988
C16	H34	1.090065
C17	H38	1.090682
C17	H36	1.090484
C17	H37	1.090324
C18	H40	1.093249
C18	H39	1.099916
C18	C20	1.523070
C19	H42	1.087551
C19	H41	1.086566
C20	C21	1.521536
C20	H44	1.093791
C20	H43	1.093916
C21	H46	1.091270
C21	H45	1.089725
C21	H47	1.089967

Total SCF energy

	Value	Units
Total Energy	-1328.97148253	Eh
Nuclear Repulsion	1966.72332680	Eh
Electronic Energy	-3295.69480932	Eh
One Electron Energy	-5724.49237952	Eh
Two Electron Energy	2428.79757019	Eh
Potential Energy	-2653.27706106	Eh
Kinetic Energy	1324.30557853	Eh
Virial Ratio	2.00352328
Dispersion correction	-0.027525917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.28966	-18.84084	-0.55119
y	15.55290	-14.69422	0.85868
z	-15.54149	15.32682	-0.21468
μ [Debye]			2.65033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97148253	Eh
Final Single Point Energy	-1328.99900845
Nuclear Repulsion	1966.7233268	Eh
Dispersion correction	-0.027525917	Eh

Report data

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