pretilachlor_CONF174_octanol

Title:	pretilachlor_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366385
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_CONF174_octanol
Cl	-2.872910	-2.280708	1.492952
O	2.373566	0.277639	-1.192933
O	0.305493	-3.091805	0.896168
N	-0.095669	-1.089998	-0.070609
C	-0.719208	0.194015	-0.041872
C	-1.863837	0.403503	-0.822290
C	-0.169954	1.220412	0.740442
C	0.721987	-1.439402	-1.229633
C	-2.478323	-0.666122	-1.687626
C	1.042635	1.040054	1.618722
C	2.193683	-1.111651	-1.093801
C	-2.452668	1.664735	-0.808251
C	-0.787157	2.467964	0.714840
C	-0.266335	-2.012927	0.901428
C	-1.918108	2.692687	-0.051426
C	-2.334327	-0.372157	-3.179177
C	0.764058	1.295923	3.097461
C	3.709000	0.684157	-1.004546
C	-1.256711	-1.696763	2.007007
C	3.805558	2.187304	-1.166777
C	5.226801	2.684478	-0.951481
H	0.616925	-2.505762	-1.426623
H	0.321486	-0.917557	-2.099020
H	-3.540819	-0.741152	-1.444093
H	-2.053048	-1.643992	-1.465535
H	1.466258	0.043681	1.504863
H	1.817019	1.736022	1.286354
H	2.588120	-1.501951	-0.145793
H	2.733136	-1.631283	-1.899119
H	-3.345813	1.838513	-1.397130
H	-0.371877	3.277326	1.303773
H	-2.385347	3.669331	-0.055465
H	-2.786620	-1.168850	-3.771379
H	-1.288386	-0.291819	-3.478428
H	-2.827018	0.561214	-3.454798
H	0.010744	0.614569	3.494886
H	0.416483	2.313760	3.277549
H	1.674020	1.154553	3.682330
H	4.065287	0.389257	-0.006342
H	4.368153	0.187214	-1.732245
H	-1.360280	-0.644007	2.246783
H	-0.977291	-2.244919	2.903374
H	3.461782	2.467435	-2.166284
H	3.133330	2.673947	-0.454278
H	5.586359	2.446827	0.051466
H	5.287542	3.766393	-1.071712
H	5.921312	2.237234	-1.665164

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	1.793695
O2	C11	1.404390
O2	C18	1.408592
O3	C14	1.221062
N4	C14	1.351215
N4	C5	1.427696
N4	C8	1.460815
C5	C7	1.402564
C5	C6	1.401111
C6	C12	1.391986
C6	C9	1.506817
C7	C13	1.392114
C7	C10	1.508071
C8	H23	1.090210
C8	H22	1.089480
C8	C11	1.513856
C9	C16	1.527048
C9	H25	1.089226
C9	H24	1.092628
C10	C17	1.526350
C10	H27	1.092937
C10	H26	1.088659
C11	H28	1.098469
C11	H29	1.099802
C12	C15	1.383916
C12	H30	1.083829
C13	C15	1.384454
C13	H31	1.083682
C14	C19	1.517600
C15	H32	1.082664
C16	H34	1.090870
C16	H33	1.090868
C16	H35	1.090822
C17	H38	1.090912
C17	H37	1.090519
C17	H36	1.090721
C18	H39	1.100144
C18	H40	1.100446
C18	C20	1.514957
C19	H42	1.087209
C19	H41	1.084672
C20	H44	1.093785
C20	C21	1.521008
C20	H43	1.093467
C21	H46	1.090268
C21	H47	1.091658
C21	H45	1.091633

Solvation input


CPCM Dielectric	-0.02675418Eh
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	-1328.99843079	Eh
Nuclear Repulsion	1979.13199524	Eh
Electronic Energy	-3308.13042602	Eh
One Electron Energy	-5749.83415651	Eh
Two Electron Energy	2441.70373049	Eh
Potential Energy	-2653.24062426	Eh
Kinetic Energy	1324.24219347	Eh
Virial Ratio	2.00359167
Dispersion correction	-0.027320451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.95802	-24.20396	0.75406
y	19.14132	-17.36601	1.77531
z	-9.76593	9.49828	-0.26765
μ [Debye]			4.94965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99843079	Eh
Final Single Point Energy	-1329.02575124
CPCM Dielectric	-0.02675418	Eh
Nuclear Repulsion	1979.13199524	Eh
Dispersion correction	-0.027320451	Eh

Report data

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