pretilachlor_CONF810_octanol

Title:	pretilachlor_CONF810_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366300
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_CONF810_octanol
Cl	-2.075760	-1.525195	2.691406
O	3.329822	0.642781	-0.953445
O	0.939369	-2.267532	1.194150
N	0.092442	-0.298640	0.487202
C	-1.017124	0.513557	0.102593
C	-1.606508	0.347625	-1.159737
C	-1.453090	1.510278	0.986525
C	1.423097	0.286865	0.377697
C	-1.165311	-0.705396	-2.147089
C	-0.829267	1.742053	2.337974
C	2.067607	0.023406	-0.974325
C	-2.645530	1.203554	-1.517264
C	-2.498178	2.337395	0.588156
C	-0.026477	-1.569476	0.932029
C	-3.089795	2.189808	-0.654208
C	-2.303819	-1.585959	-2.654573
C	-0.089937	3.075108	2.425404
C	3.978821	0.678244	-2.206726
C	-1.427556	-2.116905	1.129299
C	4.522736	-0.666131	-2.663020
C	5.486413	-1.291602	-1.665982
H	1.333755	1.362508	0.527488
H	2.055120	-0.101080	1.177198
H	-0.392882	-1.342810	-1.719100
H	-0.696378	-0.207556	-3.000883
H	-1.620222	1.728088	3.091751
H	-0.152028	0.931065	2.602242
H	2.142408	-1.056565	-1.152034
H	1.446325	0.445289	-1.776252
H	-3.109951	1.101501	-2.490484
H	-2.852171	3.107263	1.263981
H	-3.897934	2.845853	-0.952074
H	-3.052552	-1.016181	-3.205077
H	-2.812762	-2.097999	-1.836693
H	-1.917173	-2.348726	-3.331463
H	-0.759118	3.919328	2.254478
H	0.716228	3.141096	1.693424
H	0.351924	3.202233	3.414604
H	3.304639	1.087668	-2.972142
H	4.805228	1.386033	-2.096841
H	-1.376656	-3.201360	1.184569
H	-2.131880	-1.833911	0.352451
H	3.703946	-1.358162	-2.880564
H	5.031758	-0.498077	-3.616436
H	6.319435	-0.620404	-1.445607
H	5.908303	-2.219295	-2.054611
H	4.997027	-1.529361	-0.720424

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	1.791778
O2	C18	1.411797
O2	C11	1.406147
O3	C14	1.220184
N4	C14	1.351679
N4	C8	1.457892
N4	C5	1.427839
C5	C6	1.402991
C5	C7	1.401733
C6	C12	1.392841
C6	C9	1.509428
C7	C13	1.391053
C7	C10	1.506416
C8	H23	1.090484
C8	H22	1.089691
C8	C11	1.520779
C9	H25	1.093941
C9	C16	1.526149
C9	H24	1.089090
C10	H27	1.089124
C10	H26	1.092696
C10	C17	1.526856
C11	H29	1.098664
C11	H28	1.097047
C12	C15	1.383811
C12	H30	1.083171
C13	H31	1.083858
C13	C15	1.383930
C14	C19	1.517108
C15	H32	1.082685
C16	H34	1.090933
C16	H35	1.090637
C16	H33	1.090093
C17	H37	1.090895
C17	H38	1.090834
C17	H36	1.090746
C18	H39	1.099096
C18	H40	1.093613
C18	C20	1.520326
C19	H41	1.087055
C19	H42	1.086117
C20	H44	1.093777
C20	H43	1.093915
C20	C21	1.521175
C21	H45	1.092244
C21	H46	1.090705
C21	H47	1.090921

Solvation input


CPCM Dielectric	-0.02733976Eh
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	-1328.99612600	Eh
Nuclear Repulsion	1946.47176601	Eh
Electronic Energy	-3275.46789200	Eh
One Electron Energy	-5684.07932568	Eh
Two Electron Energy	2408.61143367	Eh
Potential Energy	-2653.23918682	Eh
Kinetic Energy	1324.24306083	Eh
Virial Ratio	2.00358927
Dispersion correction	-0.026066870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.72251	-19.74161	-1.01910
y	7.11584	-6.08961	1.02622
z	-20.72154	18.73207	-1.98948
μ [Debye]			6.25185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.996126	Eh
Final Single Point Energy	-1329.02219287
CPCM Dielectric	-0.02733976	Eh
Nuclear Repulsion	1946.47176601	Eh
Dispersion correction	-0.026066870	Eh

Report data

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