pretilachlor_CONF643_octanol

Title:	pretilachlor_CONF643_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366321
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_CONF643_octanol
Cl	-2.039200	-1.813929	2.581111
O	2.564723	-0.711149	-1.207697
O	0.955737	-2.288623	1.232955
N	0.219363	-0.251828	0.569651
C	-0.848341	0.596184	0.145247
C	-1.297484	0.546343	-1.182924
C	-1.398215	1.498221	1.067410
C	1.542704	0.354994	0.674072
C	-0.742886	-0.408232	-2.210952
C	-0.932690	1.604456	2.496921
C	2.255039	0.539154	-0.647137
C	-2.313434	1.417316	-1.568294
C	-2.415348	2.344982	0.638035
C	0.041878	-1.548477	0.909334
C	-2.870544	2.309193	-0.668631
C	-1.779762	-1.383395	-2.762244
C	-0.250363	2.937484	2.796955
C	3.001035	-0.640213	-2.549355
C	-1.382601	-2.072316	0.931703
C	4.360478	0.016460	-2.731433
C	5.469355	-0.649980	-1.932685
H	1.434615	1.342203	1.124871
H	2.152899	-0.236933	1.354895
H	0.094375	-0.972416	-1.806498
H	-0.337929	0.177330	-3.041162
H	-1.799597	1.496551	3.153135
H	-0.262671	0.785035	2.753968
H	1.635154	1.135660	-1.331788
H	3.158300	1.130713	-0.448099
H	-2.668136	1.398321	-2.592082
H	-2.860116	3.038117	1.342706
H	-3.662170	2.976080	-0.985948
H	-1.318623	-2.048696	-3.493375
H	-2.601075	-0.868908	-3.262147
H	-2.207700	-2.007151	-1.976602
H	-0.927499	3.779374	2.646533
H	0.620637	3.099978	2.160677
H	0.087019	2.970070	3.833780
H	3.042671	-1.672535	-2.905979
H	2.254530	-0.116345	-3.163115
H	-1.372543	-3.142960	0.744055
H	-2.064152	-1.592792	0.237836
H	4.594776	-0.026413	-3.798844
H	4.306603	1.080347	-2.483614
H	5.291254	-0.590987	-0.858110
H	6.432851	-0.177282	-2.127527
H	5.564084	-1.706320	-2.192037

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	1.793999
O2	C18	1.412603
O2	C11	1.404774
O3	C14	1.219707
N4	C14	1.352104
N4	C8	1.459578
N4	C5	1.428018
C5	C7	1.402290
C5	C6	1.402944
C6	C9	1.508520
C6	C12	1.392573
C7	C10	1.507150
C7	C13	1.391376
C8	C11	1.512260
C8	H22	1.090635
C8	H23	1.089144
C9	H25	1.093673
C9	C16	1.526426
C9	H24	1.087609
C10	C17	1.527270
C10	H27	1.089243
C10	H26	1.092606
C11	H29	1.097925
C11	H28	1.099465
C12	H30	1.083659
C12	C15	1.383911
C13	C15	1.384146
C13	H31	1.083889
C14	C19	1.517909
C15	H32	1.082636
C16	H35	1.090613
C16	H33	1.090792
C16	H34	1.090484
C17	H37	1.090823
C17	H38	1.090823
C17	H36	1.090834
C18	H39	1.092979
C18	H40	1.099276
C18	C20	1.520677
C19	H41	1.087010
C19	H42	1.084392
C20	H44	1.093697
C20	H43	1.093664
C20	C21	1.520444
C21	H46	1.090748
C21	H47	1.091829
C21	H45	1.090831

Solvation input


CPCM Dielectric	-0.03107829Eh
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	-1328.99701781	Eh
Nuclear Repulsion	1973.50425165	Eh
Electronic Energy	-3302.50126946	Eh
One Electron Energy	-5738.55472858	Eh
Two Electron Energy	2436.05345912	Eh
Potential Energy	-2653.24757897	Eh
Kinetic Energy	1324.25056117	Eh
Virial Ratio	2.00358426
Dispersion correction	-0.027288093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.40645	-19.91872	-0.51227
y	12.31649	-10.12389	2.19260
z	-19.77190	17.99723	-1.77466
μ [Debye]			7.28718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99701781	Eh
Final Single Point Energy	-1329.0243059
CPCM Dielectric	-0.03107829	Eh
Nuclear Repulsion	1973.50425165	Eh
Dispersion correction	-0.027288093	Eh

Report data

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