pretilachlor_CONF423_octanol

Title:	pretilachlor_CONF423_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366339
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_CONF423_octanol
Cl	-2.586314	-2.217141	1.355259
O	2.371806	0.711035	-1.275505
O	0.687070	-2.848778	0.550883
N	0.004822	-0.863001	-0.277107
C	-0.793685	0.316970	-0.178377
C	-1.956290	0.395598	-0.962670
C	-0.389494	1.377094	0.643995
C	0.794140	-1.061773	-1.492186
C	-2.386064	-0.742529	-1.855192
C	0.844327	1.336886	1.512188
C	2.256336	-0.687300	-1.370343
C	-2.699138	1.570363	-0.921963
C	-1.170010	2.531763	0.654205
C	-0.002954	-1.846125	0.649690
C	-2.308480	2.632644	-0.123329
C	-3.892860	-0.928874	-1.973582
C	0.575690	1.668440	2.977208
C	3.695010	1.198707	-1.321706
C	-0.939193	-1.695363	1.834380
C	4.523445	0.913857	-0.078438
C	5.884517	1.588519	-0.163227
H	0.727999	-2.107309	-1.794276
H	0.341763	-0.474012	-2.291093
H	-1.950391	-1.676145	-1.500637
H	-1.968534	-0.583415	-2.855112
H	1.332783	0.365699	1.451735
H	1.567086	2.056038	1.118327
H	2.708139	-1.198927	-0.513238
H	2.771323	-1.056722	-2.269153
H	-3.596077	1.663077	-1.520314
H	-0.872625	3.370192	1.272163
H	-2.895565	3.542163	-0.108374
H	-4.381510	-0.100224	-2.486019
H	-4.359568	-1.040285	-0.994312
H	-4.110339	-1.829819	-2.548272
H	1.493810	1.571229	3.558074
H	-0.164703	0.999367	3.418675
H	0.217197	2.689276	3.110292
H	4.214629	0.804945	-2.207894
H	3.609271	2.280151	-1.459110
H	-1.017150	-0.684357	2.221461
H	-0.605773	-2.356108	2.630441
H	3.988217	1.273160	0.805076
H	4.662068	-0.162439	0.052844
H	5.788666	2.673250	-0.241748
H	6.449862	1.244527	-1.031743
H	6.485215	1.376298	0.721473

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	1.792991
O2	C11	1.406296
O2	C18	1.410967
O3	C14	1.221151
N4	C14	1.351128
N4	C5	1.428178
N4	C8	1.462515
C5	C6	1.404617
C5	C7	1.401260
C6	C12	1.390523
C6	C9	1.508852
C7	C13	1.393761
C7	C10	1.509202
C8	C11	1.514296
C8	H23	1.090119
C8	H22	1.090311
C9	H25	1.095212
C9	C16	1.522884
C9	H24	1.089568
C10	C17	1.525902
C10	H27	1.093017
C10	H26	1.088783
C11	H28	1.095681
C11	H29	1.099793
C12	C15	1.385233
C12	H30	1.082183
C13	C15	1.382335
C13	H31	1.083177
C14	C19	1.517486
C15	H32	1.082644
C16	H34	1.090504
C16	H35	1.090535
C16	H33	1.089968
C17	H38	1.090108
C17	H36	1.090779
C17	H37	1.091207
C18	C20	1.520907
C18	H40	1.093505
C18	H39	1.100173
C19	H42	1.086953
C19	H41	1.085376
C20	C21	1.521471
C20	H43	1.093693
C20	H44	1.093099
C21	H47	1.090216
C21	H45	1.091785
C21	H46	1.091909

Solvation input


CPCM Dielectric	-0.02593046Eh
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	-1328.99551986	Eh
Nuclear Repulsion	1977.36051918	Eh
Electronic Energy	-3306.35603904	Eh
One Electron Energy	-5746.50292446	Eh
Two Electron Energy	2440.14688542	Eh
Potential Energy	-2653.23254518	Eh
Kinetic Energy	1324.23702533	Eh
Virial Ratio	2.00359339
Dispersion correction	-0.027125087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.51438	-21.86660	0.64777
y	15.48114	-13.88343	1.59770
z	-5.30228	5.01995	-0.28233
μ [Debye]			4.44050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99551986	Eh
Final Single Point Energy	-1329.02264494
CPCM Dielectric	-0.02593046	Eh
Nuclear Repulsion	1977.36051918	Eh
Dispersion correction	-0.027125087	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License