pretilachlor_CONF142_octanol

Title:	pretilachlor_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366417
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_CONF142_octanol
Cl	-1.911487	-1.345085	2.917302
O	2.300372	0.392314	-1.556568
O	1.266587	-1.850460	1.868485
N	0.343074	-0.146863	0.711832
C	-0.822993	0.501146	0.199878
C	-1.364964	0.105183	-1.031036
C	-1.409456	1.524996	0.958226
C	1.611634	0.582793	0.728865
C	-0.790648	-1.010340	-1.868199
C	-0.865025	1.990222	2.283878
C	2.671300	0.086440	-0.234621
C	-2.520394	0.743879	-1.476251
C	-2.552921	2.144786	0.464965
C	0.285506	-1.332042	1.359882
C	-3.110269	1.756254	-0.740714
C	-0.539980	-0.615117	-3.319991
C	-0.264720	3.392107	2.214794
C	3.370227	0.365789	-2.478239
C	-1.064707	-2.012973	1.484402
C	3.967711	-1.009810	-2.728498
C	2.963154	-2.033792	-3.232314
H	1.397476	1.626661	0.503735
H	2.029223	0.555236	1.737125
H	-1.487594	-1.854196	-1.847325
H	0.137015	-1.380977	-1.435100
H	-1.681633	1.993377	3.009739
H	-0.124450	1.294195	2.675988
H	3.606602	0.599569	0.031141
H	2.849807	-0.985525	-0.100350
H	-2.971443	0.436565	-2.411760
H	-3.022353	2.928988	1.047564
H	-4.011469	2.235055	-1.102542
H	-0.112053	-1.452030	-3.872588
H	0.152637	0.223383	-3.390660
H	-1.458425	-0.329428	-3.833080
H	-1.009267	4.132325	1.918861
H	0.556556	3.447509	1.499126
H	0.125320	3.689939	3.189080
H	2.967966	0.764005	-3.413565
H	4.163068	1.053230	-2.150125
H	-0.905380	-3.073489	1.662663
H	-1.720775	-1.891805	0.627974
H	4.761566	-0.877414	-3.469339
H	4.463331	-1.382350	-1.827341
H	2.475690	-1.693127	-4.148049
H	2.183069	-2.238645	-2.497590
H	3.451395	-2.983346	-3.455906

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	1.793408
O2	C11	1.406659
O2	C18	1.412364
O3	C14	1.220637
N4	C8	1.463534
N4	C14	1.352010
N4	C5	1.428889
C5	C7	1.402604
C5	C6	1.402023
C6	C9	1.508334
C6	C12	1.393258
C7	C13	1.391028
C7	C10	1.506716
C8	C11	1.515772
C8	H23	1.091663
C8	H22	1.089132
C9	H24	1.094652
C9	C16	1.525364
C9	H25	1.088809
C10	C17	1.526571
C10	H27	1.089337
C10	H26	1.092581
C11	H28	1.099418
C11	H29	1.094990
C12	C15	1.383427
C12	H30	1.083081
C13	H31	1.083864
C13	C15	1.383928
C14	C19	1.517316
C15	H32	1.082743
C16	H33	1.090371
C16	H35	1.090147
C16	H34	1.089860
C17	H38	1.090903
C17	H36	1.090802
C17	H37	1.090754
C18	H39	1.093263
C18	H40	1.099468
C18	C20	1.520490
C19	H41	1.087132
C19	H42	1.085622
C20	H43	1.093883
C20	C21	1.520363
C20	H44	1.093851
C21	H46	1.091016
C21	H47	1.090883
C21	H45	1.091899

Solvation input


CPCM Dielectric	-0.02569541Eh
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	-1328.99566294	Eh
Nuclear Repulsion	1990.48188910	Eh
Electronic Energy	-3319.47755205	Eh
One Electron Energy	-5772.87802584	Eh
Two Electron Energy	2453.40047379	Eh
Potential Energy	-2653.23498404	Eh
Kinetic Energy	1324.23932110	Eh
Virial Ratio	2.00359175
Dispersion correction	-0.028243314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.96625	-17.96267	0.00358
y	6.76473	-5.92765	0.83708
z	-24.25796	22.83245	-1.42551
μ [Debye]			4.20189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99566294	Eh
Final Single Point Energy	-1329.02390626
CPCM Dielectric	-0.02569541	Eh
Nuclear Repulsion	1990.4818891	Eh
Dispersion correction	-0.028243314	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License