pretilachlor_CONF305_octanol

Title:	pretilachlor_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366355
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_CONF305_octanol
Cl	-0.430477	-1.543177	2.675481
O	2.536510	0.192870	-0.746387
O	0.230315	-2.841772	-0.490405
N	-0.335237	-0.652572	-0.522316
C	-1.327925	0.320336	-0.174745
C	-2.592822	0.230945	-0.778488
C	-1.032153	1.340376	0.736228
C	0.436510	-0.419325	-1.747747
C	-2.942666	-0.808479	-1.811990
C	0.319804	1.534160	1.365982
C	1.931672	-0.664682	-1.678000
C	-3.566982	1.158364	-0.425409
C	-2.039396	2.247683	1.060450
C	-0.392290	-1.906199	-0.015074
C	-3.297357	2.158928	0.493455
C	-2.909759	-0.242264	-3.229894
C	1.021463	2.783772	0.839654
C	3.918238	-0.043679	-0.598001
C	-1.264090	-2.140251	1.206749
C	4.501700	0.942866	0.392085
C	5.987900	0.701823	0.609562
H	0.042943	-1.039153	-2.559635
H	0.262904	0.617826	-2.033279
H	-3.948108	-1.182133	-1.604911
H	-2.285445	-1.676364	-1.756565
H	0.192355	1.625556	2.447117
H	0.951282	0.665487	1.203653
H	2.153660	-1.710196	-1.446775
H	2.320338	-0.477470	-2.689945
H	-4.551087	1.088875	-0.874510
H	-1.829900	3.030253	1.780498
H	-4.069565	2.865462	0.770444
H	-3.631259	0.567272	-3.349312
H	-3.155554	-1.015148	-3.959365
H	-1.925651	0.153332	-3.482848
H	1.984572	2.920434	1.333910
H	0.431805	3.683372	1.022976
H	1.204562	2.722043	-0.233600
H	4.094234	-1.072729	-0.251528
H	4.431320	0.054226	-1.566156
H	-1.406961	-3.211050	1.325900
H	-2.235571	-1.655247	1.158113
H	4.340182	1.961360	0.028271
H	3.972501	0.856716	1.345378
H	6.549312	0.787986	-0.322780
H	6.176970	-0.292847	1.017756
H	6.405235	1.426245	1.309497

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	1.791251
O2	C18	1.409662
O2	C11	1.403256
O3	C14	1.220194
N4	C14	1.353562
N4	C5	1.432754
N4	C8	1.466860
C5	C7	1.399226
C5	C6	1.404443
C6	C12	1.390596
C6	C9	1.506957
C7	C13	1.393867
C7	C10	1.503971
C8	C11	1.516764
C8	H23	1.089656
C8	H22	1.094643
C9	C16	1.527133
C9	H25	1.090062
C9	H24	1.092434
C10	H26	1.092451
C10	H27	1.086144
C10	C17	1.526721
C11	H28	1.093546
C11	H29	1.100065
C12	H30	1.083966
C12	C15	1.384968
C13	H31	1.083870
C13	C15	1.382688
C14	C19	1.519101
C15	H32	1.082690
C16	H35	1.090390
C16	H33	1.090950
C16	H34	1.090822
C17	H36	1.091121
C17	H37	1.091139
C17	H38	1.090509
C18	H39	1.099983
C18	H40	1.100074
C18	C20	1.514585
C19	H42	1.086908
C19	H41	1.086839
C20	C21	1.521246
C20	H43	1.093517
C20	H44	1.093728
C21	H45	1.091728
C21	H47	1.090351
C21	H46	1.091668

Solvation input


CPCM Dielectric	-0.02386004Eh
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	-1328.99532564	Eh
Nuclear Repulsion	1975.06107061	Eh
Electronic Energy	-3304.05639625	Eh
One Electron Energy	-5742.21249672	Eh
Two Electron Energy	2438.15610047	Eh
Potential Energy	-2653.23949921	Eh
Kinetic Energy	1324.24417357	Eh
Virial Ratio	2.00358782
Dispersion correction	-0.027190988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.93256	-16.75443	-0.82187
y	13.59416	-12.54947	1.04469
z	-15.12262	14.20863	-0.91399
μ [Debye]			4.10028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99532564	Eh
Final Single Point Energy	-1329.02251663
CPCM Dielectric	-0.02386004	Eh
Nuclear Repulsion	1975.06107061	Eh
Dispersion correction	-0.027190988	Eh

Report data

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