pretilachlor_CONF337_octanol

Title:	pretilachlor_CONF337_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366352
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_CONF337_octanol
Cl	-2.552412	-2.572873	1.521782
O	2.693013	0.373799	-1.177350
O	0.463469	-2.787840	0.453647
N	-0.058740	-0.691624	-0.198799
C	-0.929601	0.436293	-0.071938
C	-2.185758	0.391265	-0.690556
C	-0.517207	1.555400	0.663466
C	0.668565	-0.885307	-1.457874
C	-2.643222	-0.754001	-1.556112
C	0.831174	1.657857	1.326683
C	2.180646	-0.923388	-1.354177
C	-3.044356	1.474988	-0.523917
C	-1.407573	2.616691	0.800436
C	-0.147710	-1.748738	0.641303
C	-2.665089	2.577462	0.221185
C	-2.608403	-0.402280	-3.041947
C	0.868623	1.147618	2.764630
C	4.077714	0.384065	-0.911866
C	-1.062437	-1.631548	1.849245
C	4.557661	1.811223	-0.747609
C	6.047267	1.862394	-0.443003
H	0.337556	-1.818028	-1.920644
H	0.378153	-0.080967	-2.133042
H	-3.666963	-1.014983	-1.279074
H	-2.050772	-1.651794	-1.385030
H	1.583337	1.136086	0.739473
H	1.120627	2.711119	1.327664
H	2.501854	-1.586746	-0.543892
H	2.560843	-1.360870	-2.288412
H	-4.025543	1.446546	-0.983711
H	-1.104068	3.488098	1.368900
H	-3.345915	3.410181	0.344553
H	-3.256698	0.445716	-3.267195
H	-2.948810	-1.246450	-3.643373
H	-1.601687	-0.145174	-3.373301
H	0.078165	1.588912	3.373406
H	1.823107	1.402677	3.227311
H	0.770378	0.063873	2.821523
H	4.296022	-0.192307	-0.000930
H	4.628639	-0.101624	-1.731044
H	-1.368640	-0.623587	2.106365
H	-0.572169	-2.086701	2.707338
H	4.346118	2.375240	-1.660063
H	4.000311	2.294284	0.059968
H	6.391476	2.891152	-0.333940
H	6.636184	1.403628	-1.239506
H	6.284435	1.338871	0.485211

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	1.792582
O2	C18	1.409959
O2	C11	1.405874
O3	C14	1.220036
N4	C14	1.353210
N4	C5	1.430626
N4	C8	1.466886
C5	C6	1.400945
C5	C7	1.401174
C6	C12	1.392629
C6	C9	1.506683
C7	C13	1.392067
C7	C10	1.506149
C8	H22	1.092562
C8	C11	1.516111
C8	H23	1.089566
C9	C16	1.527294
C9	H25	1.089173
C9	H24	1.092203
C10	H26	1.087571
C10	H27	1.092312
C10	C17	1.526250
C11	H29	1.099425
C11	H28	1.095345
C12	C15	1.383644
C12	H30	1.083950
C13	C15	1.385069
C13	H31	1.083797
C14	C19	1.519731
C15	H32	1.082666
C16	H35	1.090585
C16	H34	1.090969
C16	H33	1.090926
C17	H37	1.090948
C17	H38	1.089675
C17	H36	1.090950
C18	H39	1.099849
C18	H40	1.100211
C18	C20	1.514632
C19	H42	1.088049
C19	H41	1.084369
C20	H44	1.093694
C20	C21	1.521292
C20	H43	1.093361
C21	H45	1.090283
C21	H46	1.091653
C21	H47	1.091745

Solvation input


CPCM Dielectric	-0.02499773Eh
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	-1328.99707549	Eh
Nuclear Repulsion	1958.97078028	Eh
Electronic Energy	-3287.96785577	Eh
One Electron Energy	-5709.47695338	Eh
Two Electron Energy	2421.50909761	Eh
Potential Energy	-2653.23949244	Eh
Kinetic Energy	1324.24241694	Eh
Virial Ratio	2.00359047
Dispersion correction	-0.026700434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.24632	-24.83853	0.40779
y	17.39851	-15.65983	1.73868
z	-8.96976	8.74545	-0.22431
μ [Debye]			4.57497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99707549	Eh
Final Single Point Energy	-1329.02377593
CPCM Dielectric	-0.02499773	Eh
Nuclear Repulsion	1958.97078028	Eh
Dispersion correction	-0.026700434	Eh

Report data

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