pretilachlor_CONF1515_octanol

Title:	pretilachlor_CONF1515_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366405
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_CONF1515_octanol
Cl	-0.797125	-2.678237	2.903289
O	2.266567	-0.238348	-1.368197
O	1.228129	-0.787534	2.114638
N	0.104632	0.386822	0.543868
C	-1.179887	0.829907	0.093438
C	-1.742326	0.291183	-1.069549
C	-1.853881	1.806987	0.842107
C	1.257326	1.239468	0.241077
C	-1.060489	-0.751170	-1.913677
C	-1.279311	2.430864	2.087666
C	2.520173	0.546469	-0.233704
C	-2.998201	0.743959	-1.467365
C	-3.105331	2.230780	0.407529
C	0.199069	-0.558232	1.509667
C	-3.677016	1.704237	-0.738625
C	-0.577805	-0.187659	-3.247118
C	-0.747303	3.840272	1.839326
C	3.400276	-0.952381	-1.802071
C	-1.088004	-1.323468	1.791035
C	3.053335	-1.782544	-3.020256
C	4.253021	-2.583966	-3.501613
H	0.927173	1.937681	-0.527630
H	1.527484	1.838052	1.116984
H	-1.769423	-1.560210	-2.107805
H	-0.223347	-1.197747	-1.380184
H	-2.064735	2.479291	2.845730
H	-0.486944	1.817188	2.516861
H	3.239175	1.347517	-0.462929
H	2.968988	-0.053453	0.563452
H	-3.452768	0.325838	-2.358109
H	-3.642315	2.975204	0.983936
H	-4.656973	2.035203	-1.058316
H	-1.405869	0.213220	-3.833990
H	-0.102295	-0.966673	-3.845040
H	0.147200	0.614679	-3.108575
H	-0.330865	4.260670	2.755893
H	-1.538200	4.510136	1.498714
H	0.039037	3.847670	1.083711
H	4.220804	-0.261748	-2.046926
H	3.770106	-1.606168	-0.998452
H	-1.518981	-1.727946	0.876347
H	-1.831882	-0.671778	2.249498
H	2.230839	-2.460691	-2.776775
H	2.700173	-1.127429	-3.821221
H	5.085659	-1.933784	-3.776308
H	4.002212	-3.181195	-4.378369
H	4.610745	-3.268634	-2.730456

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	1.776828
O2	C11	1.402615
O2	C18	1.408327
O3	C14	1.215538
N4	C14	1.354553
N4	C8	1.465398
N4	C5	1.431503
C5	C7	1.403374
C5	C6	1.399679
C6	C12	1.393013
C6	C9	1.504644
C7	C13	1.390894
C7	C10	1.506908
C8	C11	1.516723
C8	H23	1.094761
C8	H22	1.089685
C9	H25	1.088509
C9	C16	1.525973
C9	H24	1.093078
C10	C17	1.526806
C10	H26	1.092656
C10	H27	1.090253
C11	H29	1.093983
C11	H28	1.100539
C12	H30	1.083919
C12	C15	1.383469
C13	H31	1.083865
C13	C15	1.384825
C14	C19	1.523585
C15	H32	1.082616
C16	H33	1.091244
C16	H35	1.090217
C16	H34	1.091093
C17	H37	1.090987
C17	H36	1.090986
C17	H38	1.090568
C18	C20	1.514435
C18	H40	1.100007
C18	H39	1.100088
C19	H41	1.089035
C19	H42	1.090065
C20	H43	1.093465
C20	H44	1.093364
C20	C21	1.520930
C21	H46	1.090087
C21	H45	1.091549
C21	H47	1.091522

Solvation input


CPCM Dielectric	-0.02677685Eh
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	-1328.99787594	Eh
Nuclear Repulsion	1943.11615813	Eh
Electronic Energy	-3272.11403407	Eh
One Electron Energy	-5677.88354188	Eh
Two Electron Energy	2405.76950781	Eh
Potential Energy	-2653.24097808	Eh
Kinetic Energy	1324.24310214	Eh
Virial Ratio	2.00359056
Dispersion correction	-0.026113367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.82718	-14.61198	-0.78480
y	11.80222	-10.17423	1.62799
z	-25.29533	23.82709	-1.46824
μ [Debye]			5.91862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99787594	Eh
Final Single Point Energy	-1329.02398931
CPCM Dielectric	-0.02677685	Eh
Nuclear Repulsion	1943.11615813	Eh
Dispersion correction	-0.026113367	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License