pretilachlor_CONF1651_octanol

Title:	pretilachlor_CONF1651_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366395
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_CONF1651_octanol
Cl	-2.042703	-3.353395	1.332644
O	3.401715	0.504948	-0.445276
O	0.601162	-2.078219	1.711489
N	0.010439	-0.086806	0.825902
C	-0.987296	0.792603	0.305887
C	-1.475842	0.599900	-0.994178
C	-1.429922	1.856139	1.103913
C	1.394050	0.372091	0.777828
C	-1.075467	-0.563294	-1.866855
C	-0.927166	2.095736	2.504008
C	2.089511	0.003144	-0.522613
C	-2.408611	1.509281	-1.486514
C	-2.372820	2.731630	0.574894
C	-0.265545	-1.300401	1.356526
C	-2.854329	2.566709	-0.712816
C	-2.243011	-1.492486	-2.188782
C	-0.083152	3.362418	2.620940
C	4.071892	0.581078	-1.685063
C	-1.733325	-1.618087	1.584981
C	4.437480	-0.765749	-2.287625
C	5.214149	-0.591920	-3.584200
H	1.394472	1.456589	0.890414
H	1.939323	-0.042444	1.626271
H	-0.280048	-1.145734	-1.405147
H	-0.661409	-0.175909	-2.801846
H	-1.788712	2.185630	3.170796
H	-0.354461	1.241654	2.865892
H	2.075883	-1.085160	-0.659612
H	1.556316	0.448484	-1.373447
H	-2.793964	1.382087	-2.491439
H	-2.734981	3.552434	1.183153
H	-3.583310	3.260236	-1.112318
H	-2.686596	-1.909949	-1.283981
H	-1.904424	-2.327978	-2.803101
H	-3.031444	-0.979649	-2.740338
H	0.796642	3.322901	1.977436
H	0.263606	3.498928	3.646154
H	-0.652856	4.251210	2.346373
H	3.470870	1.155963	-2.405159
H	4.982787	1.156900	-1.499344
H	-2.417200	-1.065477	0.949682
H	-1.973496	-1.379922	2.622768
H	5.033663	-1.334455	-1.568466
H	3.535847	-1.352681	-2.483626
H	4.627542	-0.055878	-4.333026
H	5.486770	-1.556443	-4.013179
H	6.137597	-0.031105	-3.426666

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	1.780641
O2	C11	1.407007
O2	C18	1.411384
O3	C14	1.217448
N4	C14	1.352975
N4	C8	1.458519
N4	C5	1.428023
C5	C7	1.401382
C5	C6	1.402134
C6	C9	1.508272
C6	C12	1.392633
C7	C10	1.506797
C7	C13	1.391187
C8	H22	1.090326
C8	C11	1.520176
C8	H23	1.090421
C9	H24	1.088624
C9	H25	1.093490
C9	C16	1.526497
C10	H27	1.090141
C10	H26	1.093137
C10	C17	1.526603
C11	H29	1.098428
C11	H28	1.096978
C12	H30	1.083766
C12	C15	1.383990
C13	C15	1.384647
C13	H31	1.083909
C14	C19	1.519044
C15	H32	1.082587
C16	H33	1.090737
C16	H34	1.090906
C16	H35	1.090340
C17	H36	1.090732
C17	H37	1.090844
C17	H38	1.090826
C18	H39	1.100117
C18	H40	1.093523
C18	C20	1.520092
C19	H42	1.091516
C19	H41	1.084743
C20	H43	1.093641
C20	H44	1.093548
C20	C21	1.521361
C21	H47	1.091827
C21	H45	1.091874
C21	H46	1.090252

Solvation input


CPCM Dielectric	-0.02967079Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99664463	Eh
Nuclear Repulsion	1919.06245305	Eh
Electronic Energy	-3248.05909769	Eh
One Electron Energy	-5628.92813196	Eh
Two Electron Energy	2380.86903427	Eh
Potential Energy	-2653.23593992	Eh
Kinetic Energy	1324.23929528	Eh
Virial Ratio	2.00359251
Dispersion correction	-0.025246350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.18328	-19.16104	-0.97775
y	16.98541	-14.68487	2.30054
z	-16.67660	15.47522	-1.20139
μ [Debye]			7.04946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99664463	Eh
Final Single Point Energy	-1329.02189098
CPCM Dielectric	-0.02967079	Eh
Nuclear Repulsion	1919.06245305	Eh
Dispersion correction	-0.025246350	Eh

Report data

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