pretilachlor_CONF746_octanol

Title:	pretilachlor_CONF746_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366310
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_CONF746_octanol
Cl	-3.000232	-2.320733	1.406243
O	2.342529	0.406505	-1.115845
O	0.132983	-3.135183	1.360427
N	0.141725	-1.169137	0.258473
C	-0.396865	0.140081	0.072422
C	-1.430829	0.336484	-0.850346
C	0.129597	1.199390	0.822259
C	1.257268	-1.655404	-0.564846
C	-2.009784	-0.781146	-1.681023
C	1.239202	1.021337	1.824496
C	1.696234	-0.713096	-1.658920
C	-1.949417	1.622687	-0.990774
C	-0.412693	2.467171	0.645348
C	-0.334238	-2.018404	1.192117
C	-1.447008	2.679242	-0.251844
C	-2.013080	-0.491831	-3.179068
C	0.765484	1.151120	3.269522
C	2.527080	1.455557	-2.038146
C	-1.504020	-1.563833	2.045766
C	3.132804	2.653759	-1.336706
C	4.495840	2.387491	-0.715838
H	2.111103	-1.883644	0.079013
H	0.961803	-2.592264	-1.042836
H	-3.036471	-0.964169	-1.353768
H	-1.471923	-1.710989	-1.499079
H	1.735050	0.060032	1.695358
H	2.001279	1.781467	1.633762
H	2.377245	-1.276840	-2.311870
H	0.845699	-0.416163	-2.285153
H	-2.762218	1.797925	-1.685267
H	-0.015781	3.299484	1.215333
H	-1.860913	3.671926	-0.376889
H	-2.637142	0.365588	-3.432258
H	-2.404873	-1.349396	-3.727662
H	-1.008074	-0.291295	-3.553064
H	0.036407	0.381671	3.528228
H	0.302201	2.121642	3.455609
H	1.606498	1.050932	3.957437
H	3.178318	1.131909	-2.863945
H	1.563574	1.738562	-2.485856
H	-1.668030	-0.492291	2.079642
H	-1.362499	-1.936725	3.057616
H	3.216346	3.453237	-2.077816
H	2.436430	3.017839	-0.575579
H	5.211933	2.041821	-1.464611
H	4.449211	1.633067	0.070060
H	4.903560	3.296351	-0.270656

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	1.794586
O2	C11	1.402189
O2	C18	1.408974
O3	C14	1.222219
N4	C8	1.469267
N4	C14	1.348883
N4	C5	1.427847
C5	C7	1.400555
C5	C6	1.399699
C6	C12	1.393905
C6	C9	1.508082
C7	C13	1.390196
C7	C10	1.505791
C8	H23	1.092465
C8	H22	1.093473
C8	C11	1.509183
C9	C16	1.525730
C9	H25	1.089498
C9	H24	1.093014
C10	C17	1.526222
C10	H26	1.089334
C10	H27	1.093132
C11	H29	1.097154
C11	H28	1.099057
C12	C15	1.383742
C12	H30	1.083363
C13	C15	1.385545
C13	H31	1.084051
C14	C19	1.517808
C15	H32	1.082763
C16	H35	1.090928
C16	H34	1.090814
C16	H33	1.090287
C17	H37	1.091408
C17	H38	1.091132
C17	H36	1.091116
C18	C20	1.514796
C18	H40	1.099491
C18	H39	1.100365
C19	H42	1.087620
C19	H41	1.084550
C20	C21	1.521264
C20	H43	1.093338
C20	H44	1.093986
C21	H47	1.091077
C21	H46	1.090397
C21	H45	1.092217

Solvation input


CPCM Dielectric	-0.02705186Eh
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	-1328.99524616	Eh
Nuclear Repulsion	2013.83938685	Eh
Electronic Energy	-3342.83463302	Eh
One Electron Energy	-5818.96244007	Eh
Two Electron Energy	2476.12780705	Eh
Potential Energy	-2653.23690584	Eh
Kinetic Energy	1324.24165967	Eh
Virial Ratio	2.00358967
Dispersion correction	-0.029593633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.68525	-21.33745	0.34780
y	20.29202	-17.97263	2.31939
z	-11.94949	10.80425	-1.14524
μ [Debye]			6.63409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99524616	Eh
Final Single Point Energy	-1329.0248398
CPCM Dielectric	-0.02705186	Eh
Nuclear Repulsion	2013.83938685	Eh
Dispersion correction	-0.029593633	Eh

Report data

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