pretilachlor_CONF914_octanol

Title:	pretilachlor_CONF914_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366291
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_CONF914_octanol
Cl	-1.223387	-1.706041	2.913031
O	3.335425	0.382472	-0.872046
O	0.567210	-2.400971	0.320135
N	-0.243152	-0.365954	-0.219428
C	-1.327282	0.564970	-0.239215
C	-2.217608	0.521892	-1.321304
C	-1.478270	1.497191	0.793122
C	0.960505	-0.065388	-0.990713
C	-2.075736	-0.462784	-2.452830
C	-0.495295	1.655053	1.922447
C	2.152592	0.322126	-0.113066
C	-3.293523	1.402284	-1.330186
C	-2.582121	2.347804	0.753179
C	-0.330239	-1.575216	0.377952
C	-3.486327	2.299911	-0.292193
C	-2.930891	-1.712689	-2.265309
C	0.251242	2.984698	1.840387
C	4.003156	-0.856856	-1.004359
C	-1.587090	-1.894050	1.167296
C	5.262345	-0.662499	-1.822869
C	6.262682	0.297296	-1.194849
H	1.211845	-0.927287	-1.612276
H	0.724670	0.756700	-1.665574
H	-1.035556	-0.756228	-2.596615
H	-2.379108	0.032963	-3.377715
H	-1.031187	1.605249	2.873089
H	0.219419	0.834135	1.938255
H	1.991732	1.316412	0.308409
H	2.259629	-0.372807	0.727854
H	-3.991165	1.378750	-2.159443
H	-2.729408	3.060180	1.556635
H	-4.337551	2.968878	-0.304344
H	-2.626431	-2.290231	-1.391147
H	-2.845048	-2.367910	-3.133878
H	-3.985381	-1.458290	-2.143796
H	0.994339	3.058334	2.635702
H	-0.426441	3.833339	1.944017
H	0.771048	3.096295	0.887638
H	4.259802	-1.254089	-0.011566
H	3.361942	-1.605788	-1.487243
H	-1.847533	-2.937214	1.000633
H	-2.446464	-1.270899	0.941388
H	5.723756	-1.645986	-1.945137
H	4.995338	-0.324788	-2.828439
H	7.168919	0.368332	-1.800053
H	6.560449	-0.038562	-0.198208
H	5.857759	1.306227	-1.097396

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	1.793103
O2	C11	1.406693
O2	C18	1.413968
O3	C14	1.220913
N4	C14	1.351577
N4	C8	1.460825
N4	C5	1.429108
C5	C6	1.401946
C5	C7	1.399126
C6	C12	1.390238
C6	C9	1.506674
C7	C13	1.394140
C7	C10	1.505502
C8	H22	1.091963
C8	C11	1.530197
C8	H23	1.089442
C9	H25	1.092342
C9	H24	1.090302
C9	C16	1.526013
C10	H26	1.092420
C10	C17	1.527091
C10	H27	1.088564
C11	H28	1.091843
C11	H29	1.096146
C12	C15	1.385762
C12	H30	1.083940
C13	H31	1.083843
C13	C15	1.382998
C14	C19	1.518023
C15	H32	1.082703
C16	H35	1.091528
C16	H34	1.091373
C16	H33	1.091059
C17	H38	1.091047
C17	H36	1.090936
C17	H37	1.090956
C18	H39	1.099681
C18	H40	1.097830
C18	C20	1.514361
C19	H41	1.088025
C19	H42	1.085300
C20	H44	1.093852
C20	H43	1.093205
C20	C21	1.521936
C21	H46	1.093050
C21	H47	1.091513
C21	H45	1.092055

Solvation input


CPCM Dielectric	-0.02657498Eh
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	-1328.99653459	Eh
Nuclear Repulsion	1936.10265120	Eh
Electronic Energy	-3265.09918579	Eh
One Electron Energy	-5663.33267746	Eh
Two Electron Energy	2398.23349167	Eh
Potential Energy	-2653.22423957	Eh
Kinetic Energy	1324.22770497	Eh
Virial Ratio	2.00360122
Dispersion correction	-0.026240177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.30729	-18.74504	-1.43775
y	9.07771	-8.08846	0.98925
z	-16.36880	15.40653	-0.96227
μ [Debye]			5.06559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99653459	Eh
Final Single Point Energy	-1329.02277477
CPCM Dielectric	-0.02657498	Eh
Nuclear Repulsion	1936.1026512	Eh
Dispersion correction	-0.026240177	Eh

Report data

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