pretilachlor_CONF66_octanol

Title:	pretilachlor_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366318
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_CONF66_octanol
Cl	-1.944426	-1.337894	2.890499
O	2.309966	0.401003	-1.510410
O	1.314510	-1.587001	2.002316
N	0.309947	-0.027731	0.717666
C	-0.898450	0.530827	0.194533
C	-1.408198	0.087063	-1.033128
C	-1.559918	1.516783	0.942524
C	1.528780	0.785252	0.714289
C	-0.737551	-0.965008	-1.878389
C	-1.044732	2.043460	2.256919
C	2.656019	0.264367	-0.154163
C	-2.611242	0.628017	-1.481662
C	-2.748594	2.041427	0.445833
C	0.318818	-1.180276	1.424495
C	-3.277842	1.596730	-0.753324
C	-0.422071	-0.476792	-3.289440
C	-0.499915	3.465395	2.147154
C	3.286345	-0.068476	-2.414753
C	-0.973865	-1.969997	1.521983
C	3.362178	-1.583704	-2.527736
C	4.361881	-2.002412	-3.595373
H	1.256259	1.783935	0.375445
H	1.903871	0.886753	1.735614
H	-1.396515	-1.835964	-1.944344
H	0.178244	-1.313631	-1.405057
H	-1.866353	2.038252	2.977136
H	-0.279381	1.390334	2.674598
H	3.548074	0.864509	0.078534
H	2.897531	-0.770735	0.104355
H	-3.035460	0.277888	-2.414926
H	-3.275540	2.794277	1.020450
H	-4.214808	1.999397	-1.116327
H	0.128576	-1.238376	-3.843378
H	0.184132	0.428198	-3.271962
H	-1.327544	-0.256156	-3.855817
H	-1.269776	4.164642	1.818348
H	0.327440	3.530732	1.439711
H	-0.134166	3.810659	3.115206
H	3.022327	0.353156	-3.388772
H	4.276196	0.333986	-2.153786
H	-0.731903	-3.005399	1.746944
H	-1.596816	-1.936333	0.633048
H	3.648309	-2.028134	-1.571094
H	2.372006	-1.978538	-2.773556
H	5.365762	-1.637842	-3.369984
H	4.084560	-1.614719	-4.577349
H	4.419618	-3.088066	-3.676345

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	1.792869
O2	C18	1.411227
O2	C11	1.406353
O3	C14	1.220944
N4	C8	1.465096
N4	C14	1.352052
N4	C5	1.430342
C5	C6	1.401400
C5	C7	1.403260
C6	C12	1.393244
C6	C9	1.507013
C7	C13	1.391008
C7	C10	1.506798
C8	H22	1.089243
C8	H23	1.092749
C8	C11	1.515321
C9	C16	1.526089
C9	H24	1.094143
C9	H25	1.088238
C10	C17	1.526687
C10	H26	1.092612
C10	H27	1.089400
C11	H28	1.100037
C11	H29	1.093890
C12	C15	1.383198
C12	H30	1.083297
C13	H31	1.083808
C13	C15	1.384137
C14	C19	1.517957
C15	H32	1.082505
C16	H33	1.090903
C16	H35	1.090571
C16	H34	1.089401
C17	H36	1.090755
C17	H38	1.090919
C17	H37	1.090532
C18	H39	1.093706
C18	H40	1.099947
C18	C20	1.521326
C19	H41	1.086835
C19	H42	1.086005
C20	H43	1.092956
C20	C21	1.521372
C20	H44	1.093966
C21	H45	1.091553
C21	H47	1.090199
C21	H46	1.091554

Solvation input


CPCM Dielectric	-0.02510200Eh
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	-1328.99578664	Eh
Nuclear Repulsion	1979.10316586	Eh
Electronic Energy	-3308.09895250	Eh
One Electron Energy	-5750.01447081	Eh
Two Electron Energy	2441.91551831	Eh
Potential Energy	-2653.22978379	Eh
Kinetic Energy	1324.23399715	Eh
Virial Ratio	2.00359588
Dispersion correction	-0.027663387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.71099	-19.80633	-0.09534
y	5.94600	-5.39218	0.55383
z	-24.82048	23.34624	-1.47424
μ [Debye]			4.01025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99578664	Eh
Final Single Point Energy	-1329.02345003
CPCM Dielectric	-0.025102	Eh
Nuclear Repulsion	1979.10316586	Eh
Dispersion correction	-0.027663387	Eh

Report data

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