pretilachlor_CONF1670_octanol

Title:	pretilachlor_CONF1670_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366391
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_CONF1670_octanol
Cl	-1.143977	-2.900528	2.692660
O	2.816497	0.414056	-1.922846
O	1.010884	-1.480891	1.416414
N	-0.149934	0.049177	0.229344
C	-1.379436	0.755484	0.052455
C	-2.238971	0.406699	-0.995258
C	-1.697431	1.792990	0.940187
C	1.072959	0.606056	-0.341589
C	-1.910951	-0.666300	-1.996001
C	-0.780485	2.222126	2.054444
C	1.752707	-0.312995	-1.349035
C	-3.434979	1.106144	-1.131911
C	-2.901191	2.468754	0.765890
C	-0.051626	-0.974810	1.110502
C	-3.767684	2.127596	-0.259183
C	-1.423072	-0.075579	-3.316768
C	0.010616	3.478555	1.698645
C	3.956986	-0.356844	-2.240995
C	-1.374127	-1.447461	1.697976
C	4.846507	-0.628366	-1.038145
C	6.070036	-1.446234	-1.423019
H	0.801772	1.539659	-0.833879
H	1.778576	0.855115	0.456077
H	-2.807033	-1.262458	-2.183449
H	-1.162165	-1.353106	-1.600546
H	-1.380553	2.421660	2.945073
H	-0.087362	1.426553	2.328952
H	2.107109	-1.219660	-0.853442
H	1.043086	-0.626130	-2.123602
H	-4.115624	0.837397	-1.931439
H	-3.164220	3.266171	1.451208
H	-4.705128	2.656735	-0.375159
H	-2.196129	0.534762	-3.785966
H	-1.152753	-0.865372	-4.018941
H	-0.546870	0.558413	-3.174740
H	0.670237	3.763057	2.519444
H	-0.652458	4.321601	1.499255
H	0.628296	3.327365	0.812858
H	3.668230	-1.302937	-2.719111
H	4.516272	0.213581	-2.988147
H	-2.091688	-1.686226	0.913818
H	-1.815735	-0.676216	2.329089
H	5.157654	0.324924	-0.602081
H	4.281811	-1.157428	-0.264711
H	5.789891	-2.420560	-1.827953
H	6.713250	-1.623866	-0.560815
H	6.670581	-0.936684	-2.179284

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	1.775885
O2	C18	1.412877
O2	C11	1.410500
O3	C14	1.215988
N4	C8	1.459982
N4	C14	1.354494
N4	C5	1.428928
C5	C7	1.402001
C5	C6	1.399341
C6	C9	1.503466
C6	C12	1.392240
C7	C13	1.391429
C7	C10	1.505495
C8	H23	1.093708
C8	H22	1.089728
C8	C11	1.523699
C9	H25	1.090306
C9	C16	1.526893
C9	H24	1.092476
C10	H26	1.092298
C10	C17	1.526777
C10	H27	1.090280
C11	H29	1.096161
C11	H28	1.092362
C12	C15	1.384092
C12	H30	1.083858
C13	H31	1.083844
C13	C15	1.384909
C14	C19	1.522345
C15	H32	1.082700
C16	H35	1.090801
C16	H34	1.090822
C16	H33	1.091000
C17	H38	1.090415
C17	H36	1.090758
C17	H37	1.090940
C18	H40	1.093811
C18	C20	1.520467
C18	H39	1.098666
C19	H42	1.090018
C19	H41	1.089406
C20	H44	1.094070
C20	C21	1.521203
C20	H43	1.093493
C21	H45	1.091679
C21	H47	1.091894
C21	H46	1.090263

Solvation input


CPCM Dielectric	-0.02790826Eh
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	-1328.99641123	Eh
Nuclear Repulsion	1914.47523375	Eh
Electronic Energy	-3243.47164499	Eh
One Electron Energy	-5619.91714319	Eh
Two Electron Energy	2376.44549821	Eh
Potential Energy	-2653.24466877	Eh
Kinetic Energy	1324.24825753	Eh
Virial Ratio	2.00358555
Dispersion correction	-0.025267536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.60591	-19.91285	-1.30695
y	14.07752	-12.75822	1.31930
z	-19.67293	18.54112	-1.13181
μ [Debye]			5.52784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99641123	Eh
Final Single Point Energy	-1329.02167877
CPCM Dielectric	-0.02790826	Eh
Nuclear Repulsion	1914.47523375	Eh
Dispersion correction	-0.025267536	Eh

Report data

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