pretilachlor_CONF111_octanol

Title:	pretilachlor_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366436
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_CONF111_octanol
Cl	-1.858163	-1.318018	2.912541
O	2.287250	0.365812	-1.621701
O	1.356259	-1.702252	1.900891
N	0.362072	-0.088058	0.676284
C	-0.838324	0.513476	0.185842
C	-1.395806	0.088750	-1.027666
C	-1.440481	1.524735	0.949275
C	1.603239	0.687704	0.650499
C	-0.801774	-1.008167	-1.874287
C	-0.882502	2.016334	2.259611
C	2.678273	0.171288	-0.284592
C	-2.581583	0.685089	-1.451457
C	-2.613761	2.103492	0.476987
C	0.354733	-1.248713	1.370590
C	-3.185972	1.685812	-0.712055
C	-0.539377	-0.579417	-3.314737
C	-0.312323	3.429103	2.166557
C	3.341364	0.248684	-2.553614
C	-0.962847	-1.988182	1.511072
C	3.924836	-1.148915	-2.688731
C	2.904518	-2.204670	-3.081969
H	1.349995	1.707992	0.365569
H	2.023089	0.734437	1.657725
H	-1.491447	-1.857960	-1.878324
H	0.123795	-1.376925	-1.435378
H	-1.686033	2.010315	2.999905
H	-0.120643	1.340392	2.646092
H	3.593523	0.739685	-0.064184
H	2.901943	-0.880014	-0.076074
H	-3.042529	0.353539	-2.373857
H	-3.094654	2.877763	1.063512
H	-4.109423	2.133137	-1.057239
H	-0.082337	-1.393482	-3.878240
H	0.131530	0.278168	-3.359398
H	-1.458961	-0.306704	-3.833430
H	-1.076600	4.151002	1.875718
H	0.495962	3.493163	1.437149
H	0.087404	3.744284	3.131385
H	2.925446	0.564204	-3.514164
H	4.144538	0.956025	-2.301824
H	-0.754322	-3.033102	1.726370
H	-1.614956	-1.927872	0.644924
H	4.706854	-1.090766	-3.451295
H	4.432748	-1.443650	-1.766210
H	2.411494	-1.948705	-4.021955
H	2.129767	-2.329897	-2.324096
H	3.380710	-3.176759	-3.217847

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	1.792994
O2	C11	1.406627
O2	C18	1.411856
O3	C14	1.220644
N4	C8	1.463888
N4	C14	1.352492
N4	C5	1.429450
C5	C7	1.402878
C5	C6	1.401349
C6	C9	1.507603
C6	C12	1.393300
C7	C13	1.390900
C7	C10	1.506649
C8	C11	1.515513
C8	H23	1.092228
C8	H22	1.089176
C9	C16	1.525639
C9	H24	1.094447
C9	H25	1.088716
C10	C17	1.526329
C10	H27	1.089355
C10	H26	1.092581
C11	H28	1.099699
C11	H29	1.094872
C12	C15	1.383274
C12	H30	1.083152
C13	H31	1.083866
C13	C15	1.384089
C14	C19	1.517421
C15	H32	1.082596
C16	H35	1.090435
C16	H33	1.090469
C16	H34	1.089754
C17	H38	1.090878
C17	H36	1.090800
C17	H37	1.090626
C18	H39	1.093251
C18	H40	1.099463
C18	C20	1.520519
C19	H41	1.087057
C19	H42	1.085862
C20	H43	1.093818
C20	C21	1.519968
C20	H44	1.093567
C21	H46	1.091005
C21	H47	1.090953
C21	H45	1.091863

Solvation input


CPCM Dielectric	-0.02542446Eh
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	-1328.99550100	Eh
Nuclear Repulsion	1993.22582351	Eh
Electronic Energy	-3322.22132451	Eh
One Electron Energy	-5778.36075236	Eh
Two Electron Energy	2456.13942785	Eh
Potential Energy	-2653.23848949	Eh
Kinetic Energy	1324.24298849	Eh
Virial Ratio	2.00358885
Dispersion correction	-0.028391355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.48281	-17.50927	-0.02646
y	6.18641	-5.43104	0.75537
z	-24.12012	22.67286	-1.44725
μ [Debye]			4.15008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.995501	Eh
Final Single Point Energy	-1329.02389235
CPCM Dielectric	-0.02542446	Eh
Nuclear Repulsion	1993.22582351	Eh
Dispersion correction	-0.028391355	Eh

Report data

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