pretilachlor_CONF22_octanol

Title:	pretilachlor_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366375
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_CONF22_octanol
Cl	-3.195983	-1.963583	1.175050
O	2.043053	0.134470	-1.477306
O	-0.214389	-3.358585	1.386138
N	0.153972	-1.321857	0.468080
C	-0.295067	0.016850	0.249202
C	-1.150892	0.277523	-0.827388
C	0.155796	1.040615	1.092934
C	1.272615	-1.833443	-0.326721
C	-1.633107	-0.789192	-1.776136
C	1.050205	0.794466	2.282504
C	2.400342	-0.846480	-0.538985
C	-1.549942	1.592117	-1.048900
C	-0.257700	2.342800	0.825347
C	-0.509962	-2.179202	1.275633
C	-1.103365	2.619769	-0.235465
C	-1.014608	-0.665853	-3.166802
C	0.421322	1.214238	3.608614
C	2.876113	1.269275	-1.457989
C	-1.679558	-1.627946	2.070947
C	2.372044	2.279923	-2.467260
C	3.205050	3.551911	-2.447485
H	1.690645	-2.689316	0.200295
H	0.913581	-2.202803	-1.292748
H	-2.719139	-0.710436	-1.864544
H	-1.438283	-1.785470	-1.381614
H	1.335363	-0.255216	2.340371
H	1.980528	1.352235	2.142139
H	2.692136	-0.396286	0.417997
H	3.271075	-1.416806	-0.891518
H	-2.219607	1.810964	-1.872669
H	0.087022	3.151542	1.458958
H	-1.417702	3.638216	-0.425897
H	0.071087	-0.745528	-3.134938
H	-1.261131	0.290011	-3.631122
H	-1.387546	-1.454409	-3.821070
H	0.192920	2.280173	3.632451
H	1.104093	1.008645	4.434070
H	-0.504882	0.672603	3.805193
H	2.883540	1.717250	-0.453045
H	3.916284	0.994255	-1.688065
H	-1.645793	-0.560348	2.257654
H	-1.735265	-2.155802	3.020252
H	2.391355	1.838715	-3.467543
H	1.328047	2.519652	-2.246005
H	2.840232	4.271603	-3.180697
H	4.252437	3.350934	-2.680302
H	3.170867	4.036091	-1.469721

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	1.792994
O2	C11	1.403697
O2	C18	1.407887
O3	C14	1.220868
N4	C14	1.352032
N4	C5	1.428874
N4	C8	1.464511
C5	C7	1.401162
C5	C6	1.399797
C6	C12	1.391570
C6	C9	1.506829
C7	C10	1.508520
C7	C13	1.392217
C8	H22	1.088583
C8	C11	1.513579
C8	H23	1.094779
C9	C16	1.526992
C9	H25	1.089116
C9	H24	1.092467
C10	C17	1.526522
C10	H26	1.089264
C10	H27	1.093759
C11	H29	1.098966
C11	H28	1.097102
C12	C15	1.384621
C12	H30	1.083947
C13	C15	1.384624
C13	H31	1.083679
C14	C19	1.518013
C15	H32	1.082731
C16	H34	1.090891
C16	H33	1.089081
C16	H35	1.090399
C17	H36	1.090391
C17	H37	1.090790
C17	H38	1.090810
C18	H39	1.100295
C18	C20	1.514636
C18	H40	1.100239
C19	H42	1.087619
C19	H41	1.084327
C20	H44	1.093779
C20	H43	1.093437
C20	C21	1.520606
C21	H45	1.090252
C21	H46	1.091611
C21	H47	1.091614

Solvation input


CPCM Dielectric	-0.02734629Eh
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	-1328.99487987	Eh
Nuclear Repulsion	2018.21806304	Eh
Electronic Energy	-3347.21294291	Eh
One Electron Energy	-5827.94784112	Eh
Two Electron Energy	2480.73489821	Eh
Potential Energy	-2653.24726866	Eh
Kinetic Energy	1324.25238878	Eh
Virial Ratio	2.00358126
Dispersion correction	-0.029598713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.41748	-22.06055	1.35693
y	20.89786	-18.66903	2.22883
z	-10.92546	11.05701	0.13155
μ [Debye]			6.64098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99487987	Eh
Final Single Point Energy	-1329.02447859
CPCM Dielectric	-0.02734629	Eh
Nuclear Repulsion	2018.21806304	Eh
Dispersion correction	-0.029598713	Eh

Report data

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