pretilachlor_CONF3_octanol

Title:	pretilachlor_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366357
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_CONF3_octanol
Cl	-1.640812	-2.478438	1.815924
O	2.752213	0.634935	-1.068224
O	1.350920	-2.019588	0.469102
N	0.000496	-0.395935	-0.347328
C	-1.072221	0.529147	-0.156873
C	-2.342810	0.197443	-0.648838
C	-0.833506	1.756191	0.479613
C	0.617373	-0.436023	-1.671056
C	-2.642827	-1.095693	-1.363129
C	0.508925	2.154233	1.041098
C	1.634688	0.666404	-1.916681
C	-3.376646	1.113524	-0.479836
C	-1.896628	2.645278	0.615587
C	0.422137	-1.240433	0.617697
C	-3.158694	2.329343	0.144887
C	-2.994430	-0.889340	-2.834821
C	0.482966	2.418231	2.543985
C	3.752625	-0.293999	-1.428064
C	-0.344702	-1.246462	1.928688
C	4.928413	-0.148363	-0.483177
C	4.608280	-0.466360	0.970235
H	1.053186	-1.421637	-1.828368
H	-0.168986	-0.320405	-2.418738
H	-3.486666	-1.579107	-0.864902
H	-1.810185	-1.793359	-1.282435
H	1.260968	1.397987	0.829079
H	0.843812	3.060742	0.529398
H	1.935351	0.609169	-2.972243
H	1.159252	1.641352	-1.780658
H	-4.368556	0.866378	-0.840005
H	-1.729904	3.601008	1.098242
H	-3.973639	3.031827	0.265384
H	-2.182943	-0.409932	-3.384227
H	-3.883317	-0.268580	-2.954249
H	-3.197546	-1.846977	-3.316317
H	0.156036	1.539678	3.102201
H	-0.181278	3.242719	2.804972
H	1.481389	2.678825	2.898130
H	3.375550	-1.324797	-1.395509
H	4.083560	-0.109831	-2.460052
H	-0.816182	-0.305724	2.192099
H	0.328146	-1.545710	2.728490
H	5.714395	-0.820316	-0.838248
H	5.334236	0.864515	-0.565959
H	4.238054	-1.486941	1.083255
H	3.856099	0.206436	1.383603
H	5.500804	-0.372718	1.590704

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	1.791754
O2	C11	1.403471
O2	C18	1.411817
O3	C14	1.221393
N4	C5	1.429256
N4	C14	1.349900
N4	C8	1.460959
C5	C6	1.402303
C5	C7	1.402760
C6	C12	1.391612
C6	C9	1.507456
C7	C13	1.392549
C7	C10	1.508583
C8	H22	1.089089
C8	C11	1.520068
C8	H23	1.091218
C9	H25	1.089285
C9	C16	1.527116
C9	H24	1.092696
C10	H27	1.093501
C10	H26	1.087395
C10	C17	1.526119
C11	H28	1.099038
C11	H29	1.093190
C12	C15	1.384196
C12	H30	1.083830
C13	H31	1.083592
C13	C15	1.383540
C14	C19	1.518807
C15	H32	1.082654
C16	H34	1.090746
C16	H35	1.090946
C16	H33	1.090958
C17	H38	1.090952
C17	H37	1.090465
C17	H36	1.091029
C18	H40	1.099288
C18	C20	1.515420
C18	H39	1.098085
C19	H42	1.087178
C19	H41	1.084743
C20	C21	1.521845
C20	H43	1.093327
C20	H44	1.094288
C21	H45	1.091525
C21	H47	1.091031
C21	H46	1.090552

Solvation input


CPCM Dielectric	-0.02687503Eh
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	-1328.99777026	Eh
Nuclear Repulsion	1993.04866255	Eh
Electronic Energy	-3322.04643281	Eh
One Electron Energy	-5777.96707922	Eh
Two Electron Energy	2455.92064641	Eh
Potential Energy	-2653.23282036	Eh
Kinetic Energy	1324.23505010	Eh
Virial Ratio	2.00359658
Dispersion correction	-0.028080616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.76725	-16.51181	-0.74456
y	12.64026	-11.03937	1.60089
z	-9.31994	8.38036	-0.93957
μ [Debye]			5.08361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99777026	Eh
Final Single Point Energy	-1329.02585087
CPCM Dielectric	-0.02687503	Eh
Nuclear Repulsion	1993.04866255	Eh
Dispersion correction	-0.028080616	Eh

Report data

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