pretilachlor_CONF437_octanol

Title:	pretilachlor_CONF437_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366338
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_CONF437_octanol
Cl	-1.737741	-2.446855	3.209223
O	2.495075	0.307470	-0.777114
O	0.111217	-3.078539	1.024674
N	-0.095138	-1.138719	-0.115268
C	-0.649740	0.172898	-0.214501
C	-1.608343	0.431672	-1.202567
C	-0.215680	1.178251	0.662922
C	0.900533	-1.539735	-1.104146
C	-2.125679	-0.629085	-2.139326
C	0.767683	0.942357	1.781319
C	2.319929	-1.085340	-0.810633
C	-2.109130	1.725443	-1.319593
C	-0.743256	2.456974	0.507855
C	-0.466351	-2.023458	0.840640
C	-1.677083	2.734178	-0.476473
C	-1.707255	-0.397588	-3.589156
C	0.156973	1.147257	3.166299
C	2.389186	0.954784	-2.025122
C	-1.729500	-1.673429	1.606793
C	2.717954	2.423631	-1.855004
C	4.126586	2.685596	-1.344590
H	0.903489	-2.626883	-1.178712
H	0.579425	-1.170583	-2.078231
H	-3.217561	-0.634346	-2.085952
H	-1.806680	-1.621243	-1.819444
H	1.194834	-0.057246	1.726937
H	1.605432	1.633517	1.661709
H	2.637853	-1.467540	0.161837
H	2.973494	-1.543419	-1.567417
H	-2.856022	1.938936	-2.075521
H	-0.413064	3.249195	1.169772
H	-2.074058	3.736077	-0.580521
H	-2.092132	-1.190498	-4.231650
H	-0.621882	-0.379753	-3.699352
H	-2.090502	0.549686	-3.970350
H	-0.664333	0.455649	3.357149
H	-0.225978	2.160123	3.296864
H	0.908607	0.979597	3.938869
H	3.077421	0.496020	-2.750972
H	1.378159	0.859616	-2.442746
H	-2.582389	-2.057367	1.043151
H	-1.884860	-0.609626	1.751607
H	2.584133	2.898735	-2.830306
H	1.982416	2.885804	-1.189617
H	4.874813	2.218160	-1.988383
H	4.273560	2.303412	-0.334135
H	4.339519	3.755126	-1.320761

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	1.779336
O2	C11	1.404179
O2	C18	1.409877
O3	C14	1.216819
N4	C8	1.459471
N4	C5	1.427505
N4	C14	1.354372
C5	C7	1.403216
C5	C6	1.400771
C6	C12	1.392238
C6	C9	1.506771
C7	C13	1.391946
C7	C10	1.507800
C8	C11	1.518983
C8	H23	1.090057
C8	H22	1.089706
C9	H25	1.090166
C9	H24	1.093198
C9	C16	1.526655
C10	H27	1.092626
C10	C17	1.527456
C10	H26	1.088403
C11	H28	1.092177
C11	H29	1.099866
C12	C15	1.383858
C12	H30	1.083907
C13	C15	1.384838
C13	H31	1.083870
C14	C19	1.518241
C15	H32	1.082690
C16	H33	1.090704
C16	H34	1.091098
C16	H35	1.090649
C17	H38	1.090838
C17	H37	1.090686
C17	H36	1.090545
C18	C20	1.514774
C18	H40	1.098017
C18	H39	1.100450
C19	H42	1.084797
C19	H41	1.092026
C20	C21	1.520984
C20	H43	1.093090
C20	H44	1.094239
C21	H47	1.090781
C21	H45	1.092158
C21	H46	1.090268

Solvation input


CPCM Dielectric	-0.02844857Eh
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	-1328.99588135	Eh
Nuclear Repulsion	1999.19297829	Eh
Electronic Energy	-3328.18885964	Eh
One Electron Energy	-5789.52923435	Eh
Two Electron Energy	2461.34037471	Eh
Potential Energy	-2653.25046355	Eh
Kinetic Energy	1324.25458220	Eh
Virial Ratio	2.00358035
Dispersion correction	-0.028987018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.67403	-15.28044	-0.60641
y	20.14480	-18.30850	1.83630
z	-21.79378	19.53925	-2.25452
μ [Debye]			7.54987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99588135	Eh
Final Single Point Energy	-1329.02486837
CPCM Dielectric	-0.02844857	Eh
Nuclear Repulsion	1999.19297829	Eh
Dispersion correction	-0.028987018	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License