pretilachlor_CONF657_octanol

Title:	pretilachlor_CONF657_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366319
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_CONF657_octanol
Cl	-2.597233	-1.593756	2.582829
O	2.253935	-0.091405	-1.440984
O	0.257344	-2.826840	1.598029
N	0.158446	-0.809611	0.584587
C	-0.625695	0.274176	0.085647
C	-1.022577	0.281842	-1.259140
C	-0.958341	1.323913	0.951391
C	1.598943	-0.617664	0.787734
C	-0.730366	-0.843782	-2.218460
C	-0.533393	1.367549	2.396216
C	2.239473	0.400294	-0.126230
C	-1.752440	1.373866	-1.721608
C	-1.699421	2.389298	0.447712
C	-0.397973	-1.937453	1.077709
C	-2.090561	2.419314	-0.879404
C	-1.990670	-1.530600	-2.738314
C	0.578482	2.382549	2.650206
C	2.619057	0.860527	-2.416567
C	-1.906736	-2.076307	0.999017
C	4.067797	1.317429	-2.335873
C	5.065832	0.170190	-2.346499
H	1.787602	-0.310880	1.820867
H	2.099764	-1.575785	0.648341
H	-0.080372	-1.586428	-1.760323
H	-0.177419	-0.439827	-3.070375
H	-1.400884	1.638152	3.002647
H	-0.219340	0.386018	2.748778
H	1.729985	1.371289	-0.075399
H	3.255394	0.562467	0.257492
H	-2.063884	1.401734	-2.759247
H	-1.973785	3.203042	1.109134
H	-2.663883	3.256277	-1.257717
H	-2.642302	-0.838935	-3.273389
H	-2.573971	-1.975728	-1.931319
H	-1.725888	-2.331114	-3.430600
H	0.845279	2.401196	3.707819
H	0.269599	3.390997	2.370878
H	1.482144	2.147287	2.087099
H	2.444228	0.377521	-3.381469
H	1.953017	1.733539	-2.366189
H	-2.157921	-3.121639	0.834523
H	-2.389023	-1.468465	0.242058
H	4.243920	1.970772	-3.195129
H	4.224921	1.941572	-1.451445
H	6.090809	0.543134	-2.360490
H	4.935859	-0.463327	-3.226529
H	4.966658	-0.466561	-1.466203

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	1.793907
O2	C11	1.403765
O2	C18	1.411117
O3	C14	1.221140
N4	C8	1.467360
N4	C5	1.427730
N4	C14	1.350851
C5	C6	1.402151
C5	C7	1.400755
C6	C12	1.392513
C6	C9	1.507551
C7	C13	1.392098
C7	C10	1.506653
C8	C11	1.510578
C8	H22	1.094108
C8	H23	1.090068
C9	H24	1.088074
C9	H25	1.093018
C9	C16	1.526543
C10	H27	1.089189
C10	H26	1.092486
C10	C17	1.526762
C11	H28	1.097722
C11	H29	1.098016
C12	H30	1.083729
C12	C15	1.384411
C13	H31	1.083944
C13	C15	1.383882
C14	C19	1.517181
C15	H32	1.082740
C16	H34	1.090697
C16	H35	1.090959
C16	H33	1.090564
C17	H36	1.090905
C17	H37	1.091055
C17	H38	1.090432
C18	C20	1.521223
C18	H40	1.099226
C18	H39	1.093113
C19	H41	1.087599
C19	H42	1.084002
C20	H43	1.093708
C20	H44	1.093826
C20	C21	1.520639
C21	H45	1.090807
C21	H46	1.092103
C21	H47	1.090967

Solvation input


CPCM Dielectric	-0.02770810Eh
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	-1328.99504616	Eh
Nuclear Repulsion	1993.30744360	Eh
Electronic Energy	-3322.30248975	Eh
One Electron Energy	-5777.87798151	Eh
Two Electron Energy	2455.57549176	Eh
Potential Energy	-2653.24112440	Eh
Kinetic Energy	1324.24607825	Eh
Virial Ratio	2.00358617
Dispersion correction	-0.028519388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.50945	-22.33201	0.17744
y	13.99608	-11.70021	2.29587
z	-19.09133	17.55620	-1.53513
μ [Debye]			7.03445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99504616	Eh
Final Single Point Energy	-1329.02356554
CPCM Dielectric	-0.0277081	Eh
Nuclear Repulsion	1993.3074436	Eh
Dispersion correction	-0.028519388	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License