pretilachlor_CONF1239_octanol

Title:	pretilachlor_CONF1239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366428
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_CONF1239_octanol
Cl	-0.524643	-2.822219	2.540732
O	2.617549	0.765705	-0.585563
O	1.040939	-1.979300	0.272168
N	-0.201100	-0.232171	-0.452748
C	-1.323512	0.628106	-0.258399
C	-2.516539	0.339240	-0.938255
C	-1.221644	1.734781	0.595789
C	0.581496	-0.070774	-1.673709
C	-2.678249	-0.858254	-1.838079
C	0.022799	2.062435	1.380852
C	1.656917	0.998878	-1.584176
C	-3.605349	1.184556	-0.755930
C	-2.341217	2.548704	0.754559
C	0.089240	-1.234300	0.409068
C	-3.520767	2.283320	0.082514
C	-2.872556	-0.479599	-3.303969
C	0.572860	3.457297	1.098035
C	3.651823	-0.120633	-0.962681
C	-0.889587	-1.380490	1.568358
C	4.489182	-0.458020	0.253130
C	5.652125	-1.371069	-0.104545
H	1.004617	-1.035895	-1.950772
H	-0.097983	0.214804	-2.478932
H	-3.551385	-1.424687	-1.503107
H	-1.829514	-1.536176	-1.747476
H	-0.213065	1.987948	2.446790
H	0.804813	1.328783	1.196402
H	2.122642	1.092368	-2.574868
H	1.193132	1.963864	-1.366886
H	-4.537205	0.968099	-1.265412
H	-2.288150	3.399263	1.423665
H	-4.380901	2.925538	0.223511
H	-2.992128	-1.373570	-3.917434
H	-2.019518	0.078003	-3.692868
H	-3.761664	0.136157	-3.445213
H	0.810012	3.591730	0.042212
H	1.488119	3.624770	1.666996
H	-0.132240	4.240260	1.378855
H	3.250537	-1.045313	-1.396373
H	4.279147	0.344341	-1.736996
H	-1.913897	-1.471208	1.209102
H	-0.845477	-0.517430	2.231770
H	4.867715	0.464055	0.703033
H	3.856201	-0.941036	1.002513
H	5.304954	-2.310661	-0.538585
H	6.243354	-1.618212	0.777560
H	6.323078	-0.902532	-0.827130

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	1.776873
O2	C11	1.405138
O2	C18	1.413342
O3	C14	1.216346
N4	C5	1.427465
N4	C8	1.459195
N4	C14	1.353250
C5	C6	1.403197
C5	C7	1.401693
C6	C12	1.390435
C6	C9	1.506594
C7	C13	1.393242
C7	C10	1.507421
C8	H23	1.091618
C8	C11	1.519441
C8	H22	1.089612
C9	H24	1.093352
C9	H25	1.090018
C9	C16	1.526423
C10	H27	1.088032
C10	C17	1.525842
C10	H26	1.094260
C11	H28	1.098686
C11	H29	1.092479
C12	C15	1.384711
C12	H30	1.083873
C13	H31	1.083499
C13	C15	1.383261
C14	C19	1.524279
C15	H32	1.082661
C16	H35	1.090696
C16	H33	1.090789
C16	H34	1.090796
C17	H36	1.090447
C17	H37	1.090625
C17	H38	1.090439
C18	H39	1.097339
C18	C20	1.514330
C18	H40	1.099682
C19	H42	1.089465
C19	H41	1.089268
C20	C21	1.521192
C20	H44	1.093409
C20	H43	1.093582
C21	H46	1.090294
C21	H47	1.091711
C21	H45	1.091674

Solvation input


CPCM Dielectric	-0.02977144Eh
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	-1328.99924687	Eh
Nuclear Repulsion	1955.33764274	Eh
Electronic Energy	-3284.33688961	Eh
One Electron Energy	-5702.34931734	Eh
Two Electron Energy	2418.01242773	Eh
Potential Energy	-2653.23781902	Eh
Kinetic Energy	1324.23857215	Eh
Virial Ratio	2.00359503
Dispersion correction	-0.026223450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.00459	-14.45547	-1.45088
y	15.13751	-13.32690	1.81062
z	-16.76281	15.31318	-1.44963
μ [Debye]			6.95394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99924687	Eh
Final Single Point Energy	-1329.02547032
CPCM Dielectric	-0.02977144	Eh
Nuclear Repulsion	1955.33764274	Eh
Dispersion correction	-0.026223450	Eh

Report data

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