butachlor_CONF847_octanol

Title:	butachlor_CONF847_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368703
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
butachlor_CONF847_octanol
Cl	-3.178256	1.917215	1.254088
O	2.161704	0.640168	-0.003839
O	0.083224	2.469279	1.941126
N	-0.118169	0.912369	0.308543
C	-0.742518	-0.268614	-0.198397
C	-0.439303	-1.514842	0.368595
C	-1.614277	-0.150879	-1.288947
C	0.474915	-1.695345	1.555298
C	-1.928430	1.163096	-1.955942
C	1.044784	1.389581	-0.392630
C	-1.034840	-2.646365	-0.182492
C	-2.196551	-1.308499	-1.795787
C	4.425794	-0.009175	-0.425195
C	3.330522	0.994771	-0.716393
C	-1.908405	-2.548060	-1.251393
C	-0.523164	1.538671	1.444764
C	4.133306	-1.414118	-0.940173
C	-0.233742	-2.290589	2.769619
C	-1.364774	1.249405	-3.372324
C	-1.825171	1.068506	2.066646
C	5.281131	-2.378477	-0.682595
H	0.946895	-0.757898	1.840405
H	1.291988	-2.361317	1.263716
H	-1.559980	2.001257	-1.366014
H	-3.013641	1.281684	-1.998577
H	1.180316	2.455408	-0.186712
H	0.871298	1.277625	-1.468597
H	-0.807391	-3.620559	0.234023
H	-2.884504	-1.234304	-2.629941
H	4.621424	-0.035386	0.651892
H	5.341937	0.365522	-0.891499
H	3.655978	2.004844	-0.432937
H	3.127060	1.018079	-1.796733
H	-2.364658	-3.440079	-1.661585
H	3.222482	-1.801122	-0.475499
H	3.931061	-1.367166	-2.014983
H	-1.064904	-1.666717	3.100896
H	0.460119	-2.381305	3.606389
H	-0.630334	-3.285501	2.564498
H	-1.782530	0.477663	-4.020030
H	-0.279678	1.136887	-3.383378
H	-1.601304	2.216111	-3.818973
H	-2.011912	0.003656	1.977678
H	-1.839398	1.350481	3.116205
H	5.055252	-3.377473	-1.058568
H	5.492146	-2.470776	0.384814
H	6.199339	-2.045036	-1.170554

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	C20	1.792037
O2	C10	1.400103
O2	C14	1.414076
O3	C16	1.216599
N4	C10	1.439387
N4	C16	1.359144
N4	C5	1.428818
C5	C6	1.402321
C5	C7	1.401115
C6	C11	1.392374
C6	C8	1.508854
C7	C12	1.391407
C7	C9	1.506687
C8	C18	1.526789
C8	H22	1.087593
C8	H23	1.093685
C9	H24	1.089167
C9	H25	1.092503
C9	C19	1.526858
C10	H26	1.093965
C10	H27	1.095599
C11	H28	1.083638
C11	C15	1.383954
C12	C15	1.384162
C12	H29	1.083788
C13	H30	1.095023
C13	C14	1.514042
C13	H31	1.094146
C13	C17	1.524669
C14	H32	1.098415
C14	H33	1.099579
C15	H34	1.082646
C16	C20	1.517569
C17	H35	1.093295
C17	H36	1.094680
C17	C21	1.521130
C18	H38	1.090805
C18	H39	1.090509
C18	H37	1.090775
C19	H42	1.090854
C19	H41	1.090970
C19	H40	1.090701
C20	H43	1.084755
C20	H44	1.086870
C21	H45	1.091041
C21	H47	1.091967
C21	H46	1.091975

Solvation input


CPCM Dielectric	-0.02587967Eh
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	-1328.99983348	Eh
Nuclear Repulsion	1964.41804790	Eh
Electronic Energy	-3293.41788138	Eh
One Electron Energy	-5720.25986171	Eh
Two Electron Energy	2426.84198033	Eh
Potential Energy	-2653.25552154	Eh
Kinetic Energy	1324.25568806	Eh
Virial Ratio	2.00358250
Dispersion correction	-0.026012236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.83506	-27.60814	0.22692
y	-16.65005	15.17936	-1.47069
z	-11.43482	10.15493	-1.27989
μ [Debye]			4.98902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99983348	Eh
Final Single Point Energy	-1329.02584571
CPCM Dielectric	-0.02587967	Eh
Nuclear Repulsion	1964.4180479	Eh
Dispersion correction	-0.026012236	Eh

Report data

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