pretilachlor_CONF888_octanol

Title:	pretilachlor_CONF888_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366293
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_CONF888_octanol
Cl	-1.306516	-2.069981	2.681459
O	3.151686	0.180205	-1.052359
O	0.135250	-2.795147	-0.135427
N	-0.348854	-0.601390	-0.337409
C	-1.310540	0.453857	-0.253828
C	-2.280551	0.559800	-1.259295
C	-1.240250	1.380560	0.792282
C	0.857948	-0.362139	-1.128630
C	-2.377116	-0.409009	-2.408848
C	-0.156566	1.360168	1.834511
C	2.153504	-0.506148	-0.337006
C	-3.207410	1.594946	-1.178153
C	-2.191361	2.396644	0.838355
C	-0.602236	-1.852469	0.103097
C	-3.169790	2.504755	-0.134981
C	-3.509202	-1.417940	-2.238388
C	0.947608	2.367699	1.519892
C	4.423318	0.078906	-0.452211
C	-1.833160	-2.064735	0.965613
C	5.425605	0.892551	-1.244288
C	6.813363	0.820060	-0.625174
H	0.872757	-1.021057	-2.001045
H	0.790208	0.659630	-1.500586
H	-1.437697	-0.941031	-2.559225
H	-2.549812	0.160639	-3.325032
H	-0.594128	1.604188	2.805222
H	0.270090	0.363227	1.936886
H	2.033687	-0.083218	0.668603
H	2.423665	-1.560529	-0.212150
H	-3.964655	1.689492	-1.947999
H	-2.158078	3.113689	1.650454
H	-3.900209	3.302308	-0.084354
H	-3.361827	-2.050999	-1.363019
H	-3.572793	-2.072809	-3.108448
H	-4.473544	-0.920049	-2.127510
H	1.742719	2.314224	2.265257
H	0.562518	3.388778	1.519677
H	1.397199	2.187978	0.542039
H	4.386208	0.441887	0.585634
H	4.744082	-0.972158	-0.406589
H	-2.254119	-3.044059	0.749783
H	-2.606747	-1.310032	0.865872
H	5.459672	0.526652	-2.274098
H	5.094847	1.933896	-1.287932
H	6.818835	1.213262	0.393214
H	7.532450	1.401402	-1.202878
H	7.181123	-0.206907	-0.584082

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	1.794856
O2	C18	1.409783
O2	C11	1.406832
O3	C14	1.220418
N4	C14	1.350351
N4	C5	1.430165
N4	C8	1.462752
C5	C6	1.401110
C5	C7	1.399309
C6	C9	1.506449
C6	C12	1.391826
C7	C10	1.503672
C7	C13	1.392538
C8	H22	1.093389
C8	C11	1.525081
C8	H23	1.089473
C9	H25	1.092573
C9	C16	1.525981
C9	H24	1.090032
C10	C17	1.527516
C10	H27	1.089223
C10	H26	1.092376
C11	H28	1.097486
C11	H29	1.095580
C12	C15	1.384693
C12	H30	1.083984
C13	C15	1.384339
C13	H31	1.083866
C14	C19	1.517947
C15	H32	1.082666
C16	H33	1.090300
C16	H35	1.090938
C16	H34	1.090826
C17	H38	1.091159
C17	H37	1.091282
C17	H36	1.091160
C18	H39	1.100116
C18	H40	1.099867
C18	C20	1.514590
C19	H42	1.085339
C19	H41	1.087596
C20	C21	1.521325
C20	H43	1.093413
C20	H44	1.093483
C21	H45	1.091674
C21	H46	1.090315
C21	H47	1.091603

Solvation input


CPCM Dielectric	-0.02600528Eh
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	-1328.99711619	Eh
Nuclear Repulsion	1926.74713977	Eh
Electronic Energy	-3255.74425596	Eh
One Electron Energy	-5644.62709797	Eh
Two Electron Energy	2388.88284201	Eh
Potential Energy	-2653.23559341	Eh
Kinetic Energy	1324.23847722	Eh
Virial Ratio	2.00359349
Dispersion correction	-0.025964983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.46360	-21.31410	-0.85050
y	13.69434	-12.10546	1.58888
z	-12.90708	12.52553	-0.38156
μ [Debye]			4.68234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99711619	Eh
Final Single Point Energy	-1329.02308117
CPCM Dielectric	-0.02600528	Eh
Nuclear Repulsion	1926.74713977	Eh
Dispersion correction	-0.025964983	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License