pretilachlor_CONF407_octanol

Title:	pretilachlor_CONF407_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366342
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_CONF407_octanol
Cl	-1.587097	-1.420314	2.943940
O	3.173060	0.221545	-0.921211
O	0.409033	-2.752257	0.397929
N	-0.277043	-0.640946	-0.003098
C	-1.339737	0.316086	-0.020112
C	-2.358370	0.181807	-0.973771
C	-1.324844	1.387167	0.880699
C	0.902578	-0.370922	-0.824585
C	-2.370746	-0.905482	-2.015553
C	-0.205356	1.623005	1.855827
C	2.217790	-0.339190	-0.054918
C	-3.386205	1.119820	-0.983320
C	-2.369996	2.306195	0.832442
C	-0.430535	-1.875551	0.525346
C	-3.397356	2.173487	-0.085191
C	-1.838357	-0.411094	-3.358061
C	0.778694	2.673623	1.343919
C	4.480293	0.208379	-0.394172
C	-1.694944	-2.160796	1.316916
C	5.443076	0.774966	-1.416665
C	5.490297	-0.016584	-2.715397
H	0.965890	-1.103371	-1.634525
H	0.746828	0.604168	-1.284989
H	-3.397667	-1.254342	-2.146797
H	-1.796088	-1.777156	-1.701050
H	-0.627972	1.963751	2.803841
H	0.321876	0.695243	2.074125
H	2.115376	0.260392	0.858375
H	2.519137	-1.346352	0.252272
H	-4.186926	1.018722	-1.706786
H	-2.376647	3.134267	1.531825
H	-4.206953	2.892199	-0.101291
H	-1.859032	-1.210961	-4.099610
H	-0.809128	-0.059513	-3.277527
H	-2.440498	0.413117	-3.743090
H	1.207487	2.393499	0.380556
H	1.602419	2.807808	2.046753
H	0.293155	3.642444	1.215411
H	4.526723	0.797760	0.532877
H	4.775964	-0.818317	-0.131287
H	-1.779925	-3.235882	1.452260
H	-2.602169	-1.791204	0.845313
H	5.188491	1.819141	-1.620252
H	6.434456	0.787691	-0.956284
H	4.535751	0.002075	-3.241835
H	5.747466	-1.062162	-2.532626
H	6.241819	0.390473	-3.393222

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	1.790852
O2	C18	1.409539
O2	C11	1.406211
O3	C14	1.220542
N4	C14	1.351689
N4	C5	1.430216
N4	C8	1.462621
C5	C7	1.399606
C5	C6	1.401824
C6	C12	1.391547
C6	C9	1.505875
C7	C10	1.503246
C7	C13	1.392582
C8	C11	1.524197
C8	H22	1.093843
C8	H23	1.089509
C9	H24	1.092472
C9	C16	1.526494
C9	H25	1.090394
C10	C17	1.527810
C10	H27	1.089206
C10	H26	1.092448
C11	H28	1.097311
C11	H29	1.095240
C12	C15	1.384548
C12	H30	1.083872
C13	C15	1.383882
C13	H31	1.083921
C14	C19	1.518775
C15	H32	1.082707
C16	H34	1.090599
C16	H33	1.090921
C16	H35	1.090938
C17	H36	1.091055
C17	H37	1.091102
C17	H38	1.091273
C18	H40	1.100288
C18	C20	1.514419
C18	H39	1.099521
C19	H42	1.087228
C19	H41	1.086899
C20	H44	1.093136
C20	H43	1.093875
C20	C21	1.521672
C21	H45	1.090249
C21	H46	1.092142
C21	H47	1.090838

Solvation input


CPCM Dielectric	-0.02457140Eh
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	-1328.99689642	Eh
Nuclear Repulsion	1944.09495071	Eh
Electronic Energy	-3273.09184712	Eh
One Electron Energy	-5679.54893991	Eh
Two Electron Energy	2406.45709278	Eh
Potential Energy	-2653.23911276	Eh
Kinetic Energy	1324.24221634	Eh
Virial Ratio	2.00359049
Dispersion correction	-0.026263523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.89531	-22.68168	-0.78637
y	11.91507	-10.72210	1.19297
z	-20.82988	20.32283	-0.50705
μ [Debye]			3.85370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99689642	Eh
Final Single Point Energy	-1329.02315994
CPCM Dielectric	-0.0245714	Eh
Nuclear Repulsion	1944.09495071	Eh
Dispersion correction	-0.026263523	Eh

Report data

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