pretilachlor_CONF509_octanol

Title:	pretilachlor_CONF509_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366332
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_CONF509_octanol
Cl	-2.215355	-2.529058	1.557440
O	3.334688	0.622538	-1.156406
O	1.088776	-1.942145	1.545285
N	0.063748	-0.350853	0.316143
C	-1.023205	0.551462	0.112135
C	-1.982435	0.239251	-0.861051
C	-1.087740	1.744427	0.846802
C	1.160760	-0.322494	-0.645897
C	-1.935849	-1.017043	-1.691874
C	-0.084780	2.121159	1.910086
C	2.286963	0.617422	-0.219674
C	-3.019085	1.141245	-1.080891
C	-2.138342	2.620611	0.585564
C	0.123441	-1.221925	1.347059
C	-3.097253	2.325065	-0.367850
C	-1.652444	-0.737738	-3.166087
C	-0.707378	2.331977	3.288167
C	4.263427	-0.432047	-1.002214
C	-1.090760	-1.321391	2.252071
C	5.352140	-0.292593	-2.045639
C	4.844940	-0.385925	-3.477255
H	1.532775	-1.338096	-0.787322
H	0.762712	0.010172	-1.604625
H	-2.900091	-1.524166	-1.607499
H	-1.195785	-1.716909	-1.305825
H	0.701928	1.372305	1.992443
H	0.415578	3.044627	1.603730
H	1.906655	1.640450	-0.164316
H	2.651023	0.347505	0.780094
H	-3.774945	0.908816	-1.822134
H	-2.202418	3.551937	1.135593
H	-3.907020	3.018981	-0.555058
H	-0.689586	-0.244336	-3.306503
H	-2.417471	-0.099278	-3.610105
H	-1.632293	-1.668639	-3.734497
H	-1.206447	1.430875	3.649347
H	-1.441743	3.138742	3.287311
H	0.063200	2.594199	4.014464
H	4.703064	-0.402051	0.004438
H	3.778047	-1.412168	-1.106682
H	-1.644280	-0.395530	2.374433
H	-0.777301	-1.681081	3.229220
H	5.882619	0.652186	-1.894224
H	6.081819	-1.085407	-1.861038
H	5.671422	-0.344212	-4.188039
H	4.164121	0.429355	-3.723981
H	4.313631	-1.324717	-3.648787

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	1.790443
O2	C11	1.405425
O2	C18	1.413676
O3	C14	1.220607
N4	C8	1.459370
N4	C14	1.350969
N4	C5	1.427326
C5	C6	1.401674
C5	C7	1.402521
C6	C12	1.391606
C6	C9	1.506888
C7	C10	1.509446
C7	C13	1.392734
C8	C11	1.527561
C8	H23	1.090077
C8	H22	1.090800
C9	H24	1.092728
C9	C16	1.526969
C9	H25	1.089285
C10	H26	1.089254
C10	H27	1.094077
C10	C17	1.526820
C11	H28	1.092833
C11	H29	1.097693
C12	C15	1.384185
C12	H30	1.083877
C13	H31	1.083515
C13	C15	1.384145
C14	C19	1.517638
C15	H32	1.082723
C16	H33	1.090989
C16	H35	1.090905
C16	H34	1.090894
C17	H36	1.091561
C17	H37	1.090946
C17	H38	1.090898
C18	H39	1.098876
C18	H40	1.098701
C18	C20	1.514424
C19	H42	1.087407
C19	H41	1.085622
C20	H43	1.094048
C20	C21	1.521672
C20	H44	1.093189
C21	H45	1.090883
C21	H47	1.092265
C21	H46	1.090445

Solvation input


CPCM Dielectric	-0.02664448Eh
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	-1328.99635796	Eh
Nuclear Repulsion	1938.80183609	Eh
Electronic Energy	-3267.79819406	Eh
One Electron Energy	-5668.67386010	Eh
Two Electron Energy	2400.87566605	Eh
Potential Energy	-2653.22866566	Eh
Kinetic Energy	1324.23230769	Eh
Virial Ratio	2.00359759
Dispersion correction	-0.025963048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.62822	-20.27593	-0.64772
y	12.54711	-11.05851	1.48860
z	-14.30600	14.24598	-0.06003
μ [Debye]			4.12920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99635796	Eh
Final Single Point Energy	-1329.02232101
CPCM Dielectric	-0.02664448	Eh
Nuclear Repulsion	1938.80183609	Eh
Dispersion correction	-0.025963048	Eh

Report data

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