pretilachlor_CONF402_gas

Title:	pretilachlor_CONF402_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366557
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_CONF402_gas
Cl	-2.324562	-1.682648	2.397949
O	2.473326	0.154616	-1.311334
O	0.079957	-3.250543	0.541705
N	0.317453	-0.999113	0.489619
C	-0.267476	0.287684	0.307507
C	-0.731526	0.662011	-0.959301
C	-0.336996	1.163656	1.399938
C	1.766978	-1.102079	0.579476
C	-0.653968	-0.234927	-2.169158
C	0.188783	0.773644	2.759044
C	2.493451	-1.126254	-0.749890
C	-1.279937	1.931155	-1.112345
C	-0.883772	2.425498	1.196419
C	-0.417083	-2.145701	0.547100
C	-1.353340	2.808675	-0.047413
C	-2.013207	-0.560907	-2.784766
C	-0.621763	1.304818	3.934845
C	3.129238	0.244463	-2.548239
C	-1.924022	-1.990600	0.682495
C	3.260240	1.701673	-2.946173
C	1.929112	2.422046	-3.101679
H	2.139008	-0.260156	1.166112
H	2.008384	-2.012818	1.125631
H	-0.135628	-1.163734	-1.937734
H	-0.037322	0.263609	-2.920871
H	0.233480	-0.312003	2.835384
H	1.222817	1.124066	2.850880
H	3.529237	-1.453612	-0.567620
H	2.040628	-1.875679	-1.414843
H	-1.635836	2.241675	-2.087509
H	-0.949035	3.121466	2.022033
H	-1.773388	3.796245	-0.186221
H	-2.657728	-1.101071	-2.090979
H	-1.890755	-1.186587	-3.668949
H	-2.549022	0.337202	-3.091188
H	-1.668394	1.014915	3.849011
H	-0.577753	2.390362	4.020388
H	-0.236446	0.896465	4.868774
H	4.130202	-0.209483	-2.488676
H	2.576742	-0.312919	-3.321331
H	-2.393480	-2.928006	0.397121
H	-2.346073	-1.173901	0.105076
H	3.876958	2.216527	-2.205166
H	3.816025	1.739442	-3.886908
H	1.316703	1.955329	-3.876201
H	2.080701	3.461754	-3.392074
H	1.359057	2.415793	-2.173728

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	1.788309
O2	C18	1.402935
O2	C11	1.398661
O3	C14	1.211509
N4	C8	1.455953
N4	C5	1.425185
N4	C14	1.362905
C5	C6	1.400095
C5	C7	1.401986
C6	C12	1.391008
C6	C9	1.508067
C7	C13	1.390190
C7	C10	1.508550
C8	H22	1.091505
C8	H23	1.089040
C8	C11	1.515111
C9	H24	1.088538
C9	C16	1.527340
C9	H25	1.092640
C10	H27	1.095653
C10	H26	1.089245
C10	C17	1.523692
C11	H29	1.099477
C11	H28	1.101471
C12	C15	1.381850
C12	H30	1.083527
C13	C15	1.383632
C13	H31	1.081790
C14	C19	1.520938
C15	H32	1.082129
C16	H34	1.090069
C16	H35	1.089767
C16	H33	1.090195
C17	H37	1.089798
C17	H38	1.089699
C17	H36	1.089425
C18	C20	1.516237
C18	H40	1.101634
C18	H39	1.100701
C19	H42	1.085604
C19	H41	1.086535
C20	H44	1.093300
C20	C21	1.521519
C20	H43	1.092935
C21	H46	1.090092
C21	H45	1.092133
C21	H47	1.089080

Total SCF energy

	Value	Units
Total Energy	-1328.97220216	Eh
Nuclear Repulsion	2014.04373375	Eh
Electronic Energy	-3343.01593590	Eh
One Electron Energy	-5819.28951529	Eh
Two Electron Energy	2476.27357939	Eh
Potential Energy	-2653.27793675	Eh
Kinetic Energy	1324.30573459	Eh
Virial Ratio	2.00352371
Dispersion correction	-0.029094355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.78857	-13.39435	0.39422
y	14.92376	-13.85358	1.07018
z	-18.53729	17.69441	-0.84288
μ [Debye]			3.60465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97220216	Eh
Final Single Point Energy	-1329.00129651
Nuclear Repulsion	2014.04373375	Eh
Dispersion correction	-0.029094355	Eh

Report data

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