pretilachlor_CONF805_octanol

Title:	pretilachlor_CONF805_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366301
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_CONF805_octanol
Cl	-2.757902	-2.047021	2.635565
O	2.395935	-0.035898	-1.304077
O	-0.451776	-3.210841	1.059671
N	0.113679	-1.136034	0.396490
C	-0.250710	0.202293	0.058160
C	-0.592475	0.497596	-1.266532
C	-0.217449	1.194528	1.044833
C	1.513306	-1.574451	0.305872
C	-0.633769	-0.546974	-2.348840
C	0.144794	0.903290	2.478191
C	2.504532	-0.471055	0.026328
C	-0.912580	1.811918	-1.589091
C	-0.537388	2.499819	0.677714
C	-0.776264	-2.060224	0.814040
C	-0.882348	2.808375	-0.626532
C	-2.056706	-0.949845	-2.723558
C	-0.962903	1.266654	3.463069
C	3.040036	1.193291	-1.543443
C	-2.224046	-1.633806	0.978291
C	2.863356	1.583903	-2.996058
C	3.529825	2.917464	-3.295590
H	1.795896	-2.032917	1.255587
H	1.608867	-2.349295	-0.459797
H	-0.072663	-1.434837	-2.060090
H	-0.135200	-0.147149	-3.235100
H	0.400874	-0.148478	2.604282
H	1.047292	1.465415	2.735086
H	2.373381	0.359373	0.732197
H	3.505387	-0.881715	0.218424
H	-1.174667	2.058662	-2.611610
H	-0.507729	3.285751	1.423154
H	-1.121065	3.829515	-0.896124
H	-2.585732	-1.394263	-1.880025
H	-2.047046	-1.685383	-3.529176
H	-2.640462	-0.093843	-3.064912
H	-0.661380	1.017199	4.481209
H	-1.882953	0.722606	3.248666
H	-1.192599	2.332434	3.443323
H	2.623107	1.975433	-0.891555
H	4.111510	1.122609	-1.303843
H	-2.843139	-2.204184	0.286873
H	-2.413097	-0.576709	0.825135
H	3.284620	0.805142	-3.637504
H	1.796182	1.644402	-3.228668
H	3.410550	3.190788	-4.344244
H	4.600685	2.886832	-3.085699
H	3.099493	3.722492	-2.696988

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	1.789499
O2	C11	1.403970
O2	C18	1.408214
O3	C14	1.220470
N4	C8	1.469482
N4	C5	1.427713
N4	C14	1.349249
C5	C7	1.399700
C5	C6	1.399577
C6	C12	1.390667
C6	C9	1.504733
C7	C10	1.506836
C7	C13	1.393170
C8	H22	1.091791
C8	H23	1.093510
C8	C11	1.509356
C9	C16	1.525604
C9	H25	1.092652
C9	H24	1.089274
C10	H27	1.093838
C10	H26	1.089813
C10	C17	1.526110
C11	H29	1.098751
C11	H28	1.097753
C12	C15	1.385771
C12	H30	1.084028
C13	H31	1.083628
C13	C15	1.383930
C14	C19	1.518184
C15	H32	1.082771
C16	H34	1.090931
C16	H35	1.090886
C16	H33	1.090378
C17	H36	1.090758
C17	H38	1.090430
C17	H37	1.090160
C18	H39	1.100243
C18	H40	1.100209
C18	C20	1.514557
C19	H41	1.089342
C19	H42	1.084736
C20	H43	1.093337
C20	H44	1.093905
C20	C21	1.520620
C21	H47	1.091595
C21	H45	1.090233
C21	H46	1.091666

Solvation input


CPCM Dielectric	-0.02831049Eh
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	-1328.99552979	Eh
Nuclear Repulsion	1996.66777475	Eh
Electronic Energy	-3325.66330454	Eh
One Electron Energy	-5784.47742609	Eh
Two Electron Energy	2458.81412155	Eh
Potential Energy	-2653.24964954	Eh
Kinetic Energy	1324.25411975	Eh
Virial Ratio	2.00358044
Dispersion correction	-0.028915550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.81096	-16.93722	0.87375
y	19.60134	-17.06649	2.53486
z	-18.29293	17.26588	-1.02705
μ [Debye]			7.29801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99552979	Eh
Final Single Point Energy	-1329.02444534
CPCM Dielectric	-0.02831049	Eh
Nuclear Repulsion	1996.66777475	Eh
Dispersion correction	-0.028915550	Eh

Report data

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