pretilachlor_CONF1524_octanol

Title:	pretilachlor_CONF1524_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366403
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_CONF1524_octanol
Cl	-1.440063	-3.106719	2.531922
O	2.858548	0.678830	-1.394892
O	0.422333	-2.434648	0.428143
N	-0.364610	-0.412967	-0.179572
C	-1.393770	0.573276	-0.097971
C	-2.525641	0.445988	-0.913795
C	-1.246342	1.655132	0.778476
C	0.690363	-0.245950	-1.175471
C	-2.699401	-0.684251	-1.891744
C	-0.033378	1.835405	1.647932
C	2.102454	-0.195808	-0.588156
C	-3.513592	1.422955	-0.833241
C	-2.257238	2.610819	0.826801
C	-0.402573	-1.549035	0.550869
C	-3.382829	2.498851	0.028517
C	-2.318402	-0.278039	-3.313531
C	0.972247	2.811454	1.041423
C	4.147623	0.959341	-0.894376
C	-1.554816	-1.636570	1.542498
C	5.173963	-0.131647	-1.158027
C	6.543565	0.274866	-0.634495
H	0.615331	-1.030532	-1.932953
H	0.493839	0.701324	-1.675771
H	-3.745036	-0.999526	-1.881377
H	-2.116197	-1.557151	-1.596742
H	-0.351462	2.214057	2.621846
H	0.452945	0.878190	1.837567
H	2.068615	0.170112	0.446405
H	2.548310	-1.194443	-0.561512
H	-4.398533	1.331656	-1.452426
H	-2.159318	3.448754	1.507278
H	-4.163116	3.247494	0.083372
H	-2.446743	-1.115075	-4.001041
H	-1.279184	0.046474	-3.375126
H	-2.942432	0.542715	-3.670360
H	0.540699	3.808340	0.940874
H	1.299683	2.494870	0.051037
H	1.857256	2.895599	1.673691
H	4.469741	1.882947	-1.383842
H	4.100137	1.171496	0.183997
H	-2.512302	-1.656131	1.021989
H	-1.560845	-0.779712	2.215040
H	4.867483	-1.068837	-0.685565
H	5.227742	-0.321587	-2.233487
H	6.526589	0.435545	0.445288
H	6.890697	1.200078	-1.098995
H	7.290121	-0.493138	-0.837902

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	1.775800
O2	C18	1.410999
O2	C11	1.409785
O3	C14	1.216488
N4	C14	1.351161
N4	C5	1.427762
N4	C8	1.460369
C5	C6	1.401036
C5	C7	1.400110
C6	C12	1.391762
C6	C9	1.504665
C7	C10	1.503241
C7	C13	1.391971
C8	H22	1.093150
C8	C11	1.530181
C8	H23	1.089151
C9	H24	1.092181
C9	C16	1.526973
C9	H25	1.090462
C10	C17	1.527025
C10	H27	1.090290
C10	H26	1.092274
C11	H29	1.093970
C11	H28	1.097888
C12	C15	1.384658
C12	H30	1.083903
C13	C15	1.384467
C13	H31	1.083869
C14	C19	1.522713
C15	H32	1.082739
C16	H34	1.090448
C16	H33	1.090766
C16	H35	1.091044
C17	H37	1.090094
C17	H38	1.090910
C17	H36	1.090929
C18	H39	1.093794
C18	H40	1.100070
C18	C20	1.520901
C19	H42	1.089291
C19	H41	1.089996
C20	H43	1.093378
C20	H44	1.093427
C20	C21	1.521561
C21	H45	1.091805
C21	H47	1.090207
C21	H46	1.091915

Solvation input


CPCM Dielectric	-0.02816025Eh
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	-1328.99639914	Eh
Nuclear Repulsion	1917.20326069	Eh
Electronic Energy	-3246.19965982	Eh
One Electron Energy	-5625.29674409	Eh
Two Electron Energy	2379.09708427	Eh
Potential Energy	-2653.24547620	Eh
Kinetic Energy	1324.24907706	Eh
Virial Ratio	2.00358492
Dispersion correction	-0.025759881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.39106	-23.11450	-0.72344
y	19.62120	-17.44396	2.17724
z	-15.74283	15.45500	-0.28783
μ [Debye]			5.87732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99639914	Eh
Final Single Point Energy	-1329.02215902
CPCM Dielectric	-0.02816025	Eh
Nuclear Repulsion	1917.20326069	Eh
Dispersion correction	-0.025759881	Eh

Report data

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