pretilachlor_CONF640_octanol

Title:	pretilachlor_CONF640_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366322
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_CONF640_octanol
Cl	-1.980021	-2.575484	1.529422
O	2.780725	0.022907	-1.043767
O	1.174644	-2.453379	0.241283
N	-0.036129	-0.645334	-0.385320
C	-1.014621	0.348581	-0.081014
C	-2.299469	0.217931	-0.627833
C	-0.674450	1.442358	0.729147
C	0.571583	-0.597415	-1.711376
C	-2.709806	-0.932850	-1.510047
C	0.686167	1.610365	1.358890
C	1.696349	0.404496	-1.846439
C	-3.243131	1.199419	-0.342528
C	-1.655756	2.393625	0.996474
C	0.316460	-1.620875	0.482497
C	-2.928412	2.278194	0.465480
C	-3.011547	-0.500954	-2.943096
C	1.340947	2.953043	1.049600
C	3.900076	0.869036	-1.184615
C	-0.442567	-1.691476	1.796414
C	5.014948	0.390794	-0.278853
C	4.650854	0.396287	1.198590
H	0.919775	-1.593911	-1.980525
H	-0.198551	-0.324766	-2.433195
H	-3.606218	-1.390583	-1.084727
H	-1.951920	-1.715247	-1.513679
H	0.582776	1.509254	2.443773
H	1.358839	0.813427	1.048115
H	1.983930	0.438757	-2.907324
H	1.342398	1.412581	-1.587133
H	-4.243421	1.106480	-0.749331
H	-1.421636	3.234282	1.638326
H	-3.677919	3.027167	0.687658
H	-3.301570	-1.360802	-3.548384
H	-2.145393	-0.038908	-3.419231
H	-3.830054	0.218932	-2.982572
H	0.763279	3.792381	1.437992
H	1.460671	3.102866	-0.024092
H	2.330455	3.004874	1.505582
H	4.243250	0.874084	-2.229074
H	3.634196	1.906946	-0.935064
H	-0.691471	-0.728355	2.231886
H	0.144802	-2.263104	2.510210
H	5.329601	-0.611076	-0.584689
H	5.873540	1.045309	-0.450286
H	4.303392	1.381846	1.517416
H	5.515170	0.141096	1.813276
H	3.866315	-0.325058	1.428995

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	1.793466
O2	C18	1.410220
O2	C11	1.402057
O3	C14	1.219724
N4	C8	1.459464
N4	C14	1.352444
N4	C5	1.427556
C5	C7	1.403006
C5	C6	1.402467
C6	C12	1.391120
C6	C9	1.506975
C7	C13	1.392600
C7	C10	1.508669
C8	C11	1.512338
C8	H22	1.089350
C8	H23	1.090168
C9	C16	1.526830
C9	H25	1.089289
C9	H24	1.092690
C10	C17	1.525510
C10	H26	1.094479
C10	H27	1.088200
C11	H28	1.099706
C11	H29	1.099435
C12	H30	1.083839
C12	C15	1.384081
C13	H31	1.083278
C13	C15	1.383811
C14	C19	1.519041
C15	H32	1.082628
C16	H33	1.090791
C16	H34	1.091061
C16	H35	1.090756
C17	H36	1.090430
C17	H38	1.090748
C17	H37	1.090686
C18	H40	1.100102
C18	H39	1.099404
C18	C20	1.513955
C19	H42	1.086860
C19	H41	1.085906
C20	C21	1.521655
C20	H43	1.093748
C20	H44	1.093142
C21	H47	1.090379
C21	H46	1.090873
C21	H45	1.092569

Solvation input


CPCM Dielectric	-0.02996770Eh
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	-1328.99841444	Eh
Nuclear Repulsion	1993.94797290	Eh
Electronic Energy	-3322.94638733	Eh
One Electron Energy	-5779.69545783	Eh
Two Electron Energy	2456.74907050	Eh
Potential Energy	-2653.24467357	Eh
Kinetic Energy	1324.24625914	Eh
Virial Ratio	2.00358857
Dispersion correction	-0.028271847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.13815	-19.55149	-0.41334
y	19.96487	-17.46805	2.49682
z	-9.60539	9.09023	-0.51516
μ [Debye]			6.56471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99841444	Eh
Final Single Point Energy	-1329.02668628
CPCM Dielectric	-0.0299677	Eh
Nuclear Repulsion	1993.9479729	Eh
Dispersion correction	-0.028271847	Eh

Report data

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