pretilachlor_CONF1264_octanol

Title:	pretilachlor_CONF1264_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366426
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_CONF1264_octanol
Cl	-1.857071	-3.036585	1.290539
O	3.105896	0.226975	-1.609959
O	0.882186	-1.722221	1.595881
N	0.066377	0.095522	0.538622
C	-1.021378	0.931277	0.138975
C	-1.791016	0.599840	-0.984113
C	-1.248786	2.109996	0.862458
C	1.404314	0.499175	0.112290
C	-1.593484	-0.672583	-1.770106
C	-0.479971	2.457707	2.109688
C	1.845198	-0.207641	-1.169012
C	-2.787329	1.491078	-1.378268
C	-2.255705	2.967514	0.434174
C	-0.066168	-1.018356	1.291514
C	-3.017544	2.664503	-0.682027
C	-2.879123	-1.463864	-1.988458
C	-1.241024	2.078246	3.377726
C	4.200418	-0.219483	-0.832616
C	-1.456900	-1.367493	1.789482
C	5.471721	-0.116901	-1.651051
C	5.475838	-1.004348	-2.886868
H	1.392146	1.575949	-0.059127
H	2.107645	0.307994	0.923799
H	-0.866390	-1.319125	-1.281782
H	-1.158997	-0.423631	-2.742852
H	0.498387	1.978197	2.122830
H	-0.292299	3.533572	2.118099
H	1.834926	-1.295316	-1.021282
H	1.142784	0.022034	-1.972797
H	-3.389854	1.266167	-2.249725
H	-2.440566	3.884106	0.982328
H	-3.792594	3.345171	-1.010990
H	-2.658231	-2.401941	-2.499039
H	-3.597599	-0.923598	-2.604793
H	-3.364999	-1.708350	-1.043734
H	-2.199604	2.595838	3.435832
H	-0.665825	2.343868	4.265657
H	-1.440531	1.006843	3.422386
H	4.302834	0.379542	0.080696
H	4.044455	-1.260479	-0.515834
H	-2.249584	-0.716639	1.436038
H	-1.448077	-1.344676	2.878777
H	5.641123	0.925963	-1.934283
H	6.302185	-0.392124	-0.995873
H	5.328891	-2.053330	-2.620724
H	6.425955	-0.932252	-3.417750
H	4.689875	-0.727859	-3.590030

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	1.787442
O2	C11	1.404523
O2	C18	1.414767
O3	C14	1.219607
N4	C8	1.461085
N4	C14	1.350977
N4	C5	1.428781
C5	C6	1.401257
C5	C7	1.401614
C6	C12	1.393665
C6	C9	1.508597
C7	C13	1.390198
C7	C10	1.505843
C8	H23	1.090766
C8	H22	1.090401
C8	C11	1.528300
C9	H24	1.088643
C9	H25	1.094071
C9	C16	1.525343
C10	H27	1.092143
C10	H26	1.089627
C10	C17	1.526798
C11	H28	1.097710
C11	H29	1.091882
C12	C15	1.383718
C12	H30	1.083078
C13	H31	1.083876
C13	C15	1.384962
C14	C19	1.517895
C15	H32	1.082695
C16	H33	1.090630
C16	H34	1.089938
C16	H35	1.090116
C17	H37	1.090793
C17	H38	1.090735
C17	H36	1.090942
C18	C20	1.515444
C18	H40	1.099249
C18	H39	1.097023
C19	H42	1.089570
C19	H41	1.084842
C20	H43	1.093839
C20	C21	1.521454
C20	H44	1.093013
C21	H45	1.092149
C21	H46	1.090759
C21	H47	1.090239

Solvation input


CPCM Dielectric	-0.02799338Eh
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	-1328.99622887	Eh
Nuclear Repulsion	1927.32872887	Eh
Electronic Energy	-3256.32495774	Eh
One Electron Energy	-5645.61773375	Eh
Two Electron Energy	2389.29277602	Eh
Potential Energy	-2653.23467451	Eh
Kinetic Energy	1324.23844564	Eh
Virial Ratio	2.00359284
Dispersion correction	-0.025901173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.13074	-16.99105	-0.86031
y	11.66529	-9.69455	1.97074
z	-9.60675	9.63176	0.02501
μ [Debye]			5.46610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99622887	Eh
Final Single Point Energy	-1329.02213004
CPCM Dielectric	-0.02799338	Eh
Nuclear Repulsion	1927.32872887	Eh
Dispersion correction	-0.025901173	Eh

Report data

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