butachlor_CONF962_octanol

Title:	butachlor_CONF962_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368696
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
butachlor_CONF962_octanol
Cl	0.950672	2.239676	-2.293425
O	1.722368	-0.654579	0.609328
O	-0.997122	-0.600803	-2.504569
N	-0.325725	-0.193286	-0.390694
C	-1.568070	-0.692601	0.113735
C	-1.711125	-2.052288	0.405234
C	-2.624804	0.209520	0.288653
C	-0.600945	-3.054548	0.240182
C	-2.500935	1.680786	-0.007235
C	0.670818	0.269963	0.543631
C	-2.936717	-2.493590	0.899327
C	-3.831665	-0.274130	0.784061
C	3.346330	0.839017	1.741739
C	2.578474	-0.473783	1.723896
C	-3.989512	-1.615870	1.089900
C	-0.158763	-0.165399	-1.737989
C	4.178585	1.103509	0.494138
C	0.005675	-3.463723	1.579977
C	-2.204707	2.506351	1.242374
C	1.114568	0.451547	-2.284480
C	5.021413	2.363696	0.618028
H	0.181989	-2.671877	-0.412440
H	-1.002318	-3.943103	-0.252311
H	-3.440620	2.026026	-0.443869
H	-1.732354	1.874542	-0.755515
H	0.183012	0.380309	1.516999
H	1.032277	1.259940	0.247615
H	-3.065836	-3.545379	1.127435
H	-4.660399	0.411097	0.919828
H	4.003005	0.800324	2.617051
H	2.668095	1.679999	1.920597
H	3.279278	-1.310647	1.688253
H	2.003977	-0.572414	2.655103
H	-4.937004	-1.978563	1.467954
H	4.828339	0.244735	0.299109
H	3.527802	1.197860	-0.379408
H	0.828907	-4.164581	1.433867
H	-0.732631	-3.950219	2.219171
H	0.394602	-2.603873	2.125878
H	-1.255677	2.223063	1.699375
H	-2.984429	2.381733	1.995296
H	-2.148669	3.567752	0.996303
H	2.007430	0.196062	-1.720934
H	1.242598	0.131658	-3.315177
H	5.723795	2.294991	1.451223
H	4.397772	3.243993	0.786826
H	5.603101	2.545167	-0.287030

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	C20	1.795647
O2	C10	1.401732
O2	C14	1.416992
O3	C16	1.216580
N4	C16	1.357887
N4	C5	1.430799
N4	C10	1.442450
C5	C6	1.397922
C5	C7	1.400395
C6	C11	1.393180
C6	C8	1.504748
C7	C12	1.391352
C7	C9	1.505828
C8	H22	1.088732
C8	H23	1.092328
C8	C18	1.526585
C9	H25	1.090037
C9	H24	1.092176
C9	C19	1.526706
C10	H26	1.094338
C10	H27	1.094684
C11	H28	1.083958
C11	C15	1.383867
C12	H29	1.083868
C12	C15	1.385178
C13	H30	1.094938
C13	H31	1.095100
C13	C17	1.522863
C13	C14	1.520975
C14	H33	1.098600
C14	H32	1.092125
C15	H34	1.082687
C16	C20	1.516788
C17	C21	1.521111
C17	H36	1.093391
C17	H35	1.094399
C18	H38	1.091028
C18	H37	1.090991
C18	H39	1.090236
C19	H42	1.090992
C19	H40	1.090761
C19	H41	1.091049
C20	H44	1.086764
C20	H43	1.086305
C21	H46	1.091945
C21	H45	1.091913
C21	H47	1.091065

Solvation input


CPCM Dielectric	-0.02746424Eh
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	-1328.99897289	Eh
Nuclear Repulsion	1970.46253556	Eh
Electronic Energy	-3299.46150844	Eh
One Electron Energy	-5732.29913237	Eh
Two Electron Energy	2432.83762392	Eh
Potential Energy	-2653.24970245	Eh
Kinetic Energy	1324.25072957	Eh
Virial Ratio	2.00358561
Dispersion correction	-0.026981147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.12066	-12.84905	1.27161
y	-1.40979	1.65845	0.24866
z	21.76599	-19.62964	2.13636
μ [Debye]			6.35086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99897289	Eh
Final Single Point Energy	-1329.02595403
CPCM Dielectric	-0.02746424	Eh
Nuclear Repulsion	1970.46253556	Eh
Dispersion correction	-0.026981147	Eh

Report data

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