pretilachlor_CONF227_octanol

Title:	pretilachlor_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366374
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_CONF227_octanol
Cl	-2.065450	-1.499843	2.990704
O	3.348981	0.338504	-0.966119
O	0.976229	-2.079549	1.707458
N	0.094595	-0.343351	0.567291
C	-1.057438	0.417136	0.195529
C	-1.679464	0.184970	-1.037209
C	-1.525739	1.402359	1.074041
C	1.412856	0.253703	0.367540
C	-1.158887	-0.808076	-2.039898
C	-0.839645	1.739429	2.371054
C	2.295687	-0.523260	-0.603438
C	-2.807319	0.933661	-1.360768
C	-2.652721	2.133003	0.707793
C	0.001256	-1.504257	1.251141
C	-3.295445	1.898080	-0.495378
C	-0.375858	-0.116894	-3.154341
C	-0.047413	3.041756	2.276070
C	4.447414	-0.311486	-1.569568
C	-1.381387	-2.098196	1.446475
C	4.156690	-0.898847	-2.941539
C	3.637622	0.119935	-3.944214
H	1.250515	1.252935	-0.034682
H	1.921604	0.369978	1.328065
H	-2.001001	-1.348796	-2.477897
H	-0.529990	-1.558929	-1.561247
H	-1.595195	1.838883	3.153446
H	-0.178325	0.935418	2.691717
H	2.686214	-1.433483	-0.135029
H	1.708567	-0.833196	-1.475425
H	-3.308456	0.753203	-2.304848
H	-3.033502	2.890910	1.382704
H	-4.177357	2.467657	-0.759977
H	0.438782	0.488066	-2.754416
H	-1.018754	0.544764	-3.736771
H	0.055230	-0.849280	-3.838654
H	-0.696257	3.888279	2.046690
H	0.716783	2.992326	1.499472
H	0.453145	3.256616	3.221260
H	5.230740	0.446558	-1.655621
H	4.831966	-1.099434	-0.906718
H	-1.287047	-3.178525	1.529111
H	-2.088812	-1.861985	0.656686
H	5.091960	-1.333789	-3.305518
H	3.454817	-1.734066	-2.858664
H	2.672571	0.532556	-3.646003
H	3.504978	-0.331468	-4.928449
H	4.331292	0.955923	-4.058015

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	1.791818
O2	C18	1.411805
O2	C11	1.408404
O3	C14	1.220557
N4	C14	1.350580
N4	C8	1.460885
N4	C5	1.429590
C5	C6	1.400164
C5	C7	1.400626
C6	C9	1.504170
C6	C12	1.391864
C7	C13	1.392145
C7	C10	1.505518
C8	H22	1.089313
C8	H23	1.093139
C8	C11	1.525077
C9	H24	1.092418
C9	C16	1.527367
C9	H25	1.090137
C10	H26	1.092192
C10	C17	1.527321
C10	H27	1.089313
C11	H29	1.095961
C11	H28	1.095639
C12	H30	1.083970
C12	C15	1.384655
C13	H31	1.083938
C13	C15	1.384162
C14	C19	1.517439
C15	H32	1.082682
C16	H34	1.091023
C16	H33	1.090667
C16	H35	1.091105
C17	H36	1.090970
C17	H38	1.090920
C17	H37	1.090662
C18	H39	1.093451
C18	C20	1.520466
C18	H40	1.099142
C19	H41	1.087584
C19	H42	1.086284
C20	H43	1.093794
C20	H44	1.094114
C20	C21	1.520758
C21	H47	1.092248
C21	H45	1.091105
C21	H46	1.090907

Solvation input


CPCM Dielectric	-0.02656863Eh
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	-1328.99567659	Eh
Nuclear Repulsion	1959.11304761	Eh
Electronic Energy	-3288.10872420	Eh
One Electron Energy	-5709.36852481	Eh
Two Electron Energy	2421.25980061	Eh
Potential Energy	-2653.24330889	Eh
Kinetic Energy	1324.24763230	Eh
Virial Ratio	2.00358547
Dispersion correction	-0.027422270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.72938	-20.44823	-0.71884
y	10.07938	-9.63302	0.44635
z	-26.48559	24.63373	-1.85187
μ [Debye]			5.17515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99567659	Eh
Final Single Point Energy	-1329.02309886
CPCM Dielectric	-0.02656863	Eh
Nuclear Repulsion	1959.11304761	Eh
Dispersion correction	-0.027422270	Eh

Report data

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