butachlor_CONF46_octanol

Title:	butachlor_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368728
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
butachlor_CONF46_octanol
Cl	-1.348387	1.833215	2.636180
O	1.984320	-0.869011	-0.279803
O	0.734603	2.370271	0.327744
N	-0.052091	0.371197	-0.396130
C	-1.139253	-0.546230	-0.547046
C	-1.420537	-1.484672	0.451595
C	-1.889673	-0.489739	-1.730854
C	-0.622725	-1.621481	1.721231
C	-1.631539	0.525596	-2.813689
C	1.209570	0.009985	-1.032144
C	-2.497453	-2.348412	0.254950
C	-2.944305	-1.381271	-1.890751
C	3.893256	0.545442	0.381623
C	2.714605	-0.314393	0.805484
C	-3.254169	-2.300759	-0.901644
C	-0.177037	1.567685	0.232866
C	4.895666	-0.175420	-0.510892
C	0.145820	-2.939221	1.782730
C	-2.543158	1.744387	-2.702652
C	-1.522655	1.901111	0.854252
C	6.101244	0.688065	-0.850181
H	-1.307351	-1.570584	2.571337
H	0.068449	-0.790902	1.844546
H	-1.796860	0.048262	-3.782002
H	-0.593193	0.857124	-2.814470
H	1.740340	0.927119	-1.292888
H	0.975234	-0.517086	-1.956599
H	-2.742733	-3.069779	1.025672
H	-3.532547	-1.348263	-2.800455
H	4.389448	0.871535	1.301614
H	3.547641	1.462171	-0.106092
H	3.076433	-1.175271	1.372838
H	2.059488	0.249152	1.478729
H	-4.085231	-2.981690	-1.035156
H	5.230038	-1.090844	-0.012190
H	4.410330	-0.494293	-1.437143
H	0.744041	-2.991504	2.693520
H	0.819134	-3.048157	0.933015
H	-0.527676	-3.797197	1.783803
H	-3.595624	1.458695	-2.735487
H	-2.360568	2.436145	-3.526038
H	-2.377542	2.291944	-1.773815
H	-1.783918	2.924432	0.591402
H	-2.339827	1.243417	0.577420
H	6.637860	0.996796	0.049419
H	5.804673	1.594706	-1.381839
H	6.808571	0.153683	-1.486376

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	C20	1.791716
O2	C10	1.392440
O2	C14	1.420833
O3	C16	1.218291
N4	C16	1.357509
N4	C10	1.458347
N4	C5	1.430514
C5	C7	1.402755
C5	C6	1.398956
C6	C11	1.394440
C6	C8	1.505721
C7	C9	1.506675
C7	C12	1.390196
C8	H22	1.092696
C8	H23	1.087561
C8	C18	1.526723
C9	C19	1.526050
C9	H24	1.092158
C9	H25	1.089988
C10	H26	1.091256
C10	H27	1.089649
C11	H28	1.083764
C11	C15	1.382968
C12	C15	1.385571
C12	H29	1.083826
C13	H31	1.094398
C13	H30	1.094955
C13	C14	1.519274
C13	C17	1.523500
C14	H32	1.092667
C14	H33	1.095454
C15	H34	1.082662
C16	C20	1.519204
C17	H36	1.093239
C17	H35	1.094765
C17	C21	1.521230
C18	H37	1.090936
C18	H38	1.089603
C18	H39	1.090743
C19	H42	1.090865
C19	H41	1.090795
C19	H40	1.091047
C20	H43	1.088363
C20	H44	1.084881
C21	H46	1.092068
C21	H47	1.091155
C21	H45	1.092040

Solvation input


CPCM Dielectric	-0.02463928Eh
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	-1329.00031425	Eh
Nuclear Repulsion	1970.85642102	Eh
Electronic Energy	-3299.85673528	Eh
One Electron Energy	-5733.05202079	Eh
Two Electron Energy	2433.19528551	Eh
Potential Energy	-2653.24268664	Eh
Kinetic Energy	1324.24237239	Eh
Virial Ratio	2.00359295
Dispersion correction	-0.027544337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.46863	-20.57697	-1.10833
y	-8.15397	7.30634	-0.84763
z	-12.89345	11.74397	-1.14947
μ [Debye]			4.59509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00031425	Eh
Final Single Point Energy	-1329.02785859
CPCM Dielectric	-0.02463928	Eh
Nuclear Repulsion	1970.85642102	Eh
Dispersion correction	-0.027544337	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License