pretilachlor_CONF270_octanol

Title:	pretilachlor_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366362
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_CONF270_octanol
Cl	-2.770625	-2.517741	2.723342
O	2.067022	0.175226	-1.527989
O	-0.525357	-3.311079	1.021966
N	-0.007335	-1.253327	0.243417
C	-0.403633	0.097958	0.008947
C	-1.145180	0.408136	-1.137187
C	-0.024708	1.085207	0.926980
C	1.235736	-1.756030	-0.350925
C	-1.579781	-0.627396	-2.142030
C	0.691735	0.778855	2.217301
C	2.341917	-0.733832	-0.494500
C	-1.484094	1.739005	-1.362394
C	-0.366761	2.406276	0.651689
C	-0.817249	-2.138531	0.868275
C	-1.088137	2.734048	-0.484055
C	-0.822913	-0.534905	-3.464790
C	-0.205462	0.944370	3.441911
C	2.916025	1.298578	-1.525245
C	-2.166395	-1.600669	1.324531
C	2.508581	2.246317	-2.634298
C	3.375753	3.495672	-2.642146
H	1.619517	-2.546846	0.292094
H	1.026887	-2.210903	-1.324770
H	-2.646491	-0.490507	-2.337573
H	-1.475198	-1.635881	-1.741585
H	1.098589	-0.231667	2.210815
H	1.546429	1.453145	2.313946
H	2.511993	-0.215118	0.456910
H	3.264306	-1.292299	-0.707775
H	-2.064178	1.997743	-2.240807
H	-0.070087	3.185946	1.343805
H	-1.350514	3.766129	-0.679771
H	0.243646	-0.713292	-3.334520
H	-0.940561	0.447209	-3.925576
H	-1.199951	-1.275809	-4.171008
H	-0.623835	1.949875	3.503127
H	0.362593	0.767918	4.356312
H	-1.036198	0.237527	3.433032
H	2.858718	1.814639	-0.555250
H	3.964901	0.993724	-1.658188
H	-2.882648	-1.720363	0.508612
H	-2.150999	-0.550627	1.599307
H	2.583556	1.735731	-3.598286
H	1.459488	2.526596	-2.503534
H	4.430834	3.252039	-2.781218
H	3.285484	4.049393	-1.705625
H	3.087673	4.169986	-3.448933

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	1.778423
O2	C11	1.403586
O2	C18	1.408096
O3	C14	1.218068
N4	C8	1.466690
N4	C5	1.427585
N4	C14	1.352773
C5	C7	1.400368
C5	C6	1.399902
C6	C12	1.391687
C6	C9	1.506955
C7	C10	1.507339
C7	C13	1.392124
C8	H22	1.089106
C8	H23	1.094944
C8	C11	1.512990
C9	H25	1.090108
C9	H24	1.093090
C9	C16	1.526793
C10	H27	1.092936
C10	H26	1.089370
C10	C17	1.527098
C11	H29	1.099169
C11	H28	1.096892
C12	C15	1.385053
C12	H30	1.083998
C13	C15	1.384822
C13	H31	1.083940
C14	C19	1.522386
C15	H32	1.082745
C16	H35	1.090798
C16	H34	1.091198
C16	H33	1.089192
C17	H36	1.090790
C17	H38	1.090792
C17	H37	1.090849
C18	H40	1.100341
C18	H39	1.100224
C18	C20	1.514668
C19	H41	1.092277
C19	H42	1.085508
C20	H44	1.093733
C20	H43	1.093431
C20	C21	1.520834
C21	H47	1.090227
C21	H45	1.091739
C21	H46	1.091708

Solvation input


CPCM Dielectric	-0.02874456Eh
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	-1328.99603570	Eh
Nuclear Repulsion	1993.02700513	Eh
Electronic Energy	-3322.02304083	Eh
One Electron Energy	-5777.28134622	Eh
Two Electron Energy	2455.25830539	Eh
Potential Energy	-2653.23736902	Eh
Kinetic Energy	1324.24133333	Eh
Virial Ratio	2.00359051
Dispersion correction	-0.028850343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.15553	-20.19394	0.96159
y	23.00403	-20.46903	2.53501
z	-18.83592	17.86267	-0.97325
μ [Debye]			7.32202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9960357	Eh
Final Single Point Energy	-1329.02488604
CPCM Dielectric	-0.02874456	Eh
Nuclear Repulsion	1993.02700513	Eh
Dispersion correction	-0.028850343	Eh

Report data

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