butachlor_CONF403_octanol

Title:	butachlor_CONF403_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368735
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_CONF403_octanol
Cl	-0.819176	3.136829	2.065202
O	1.963929	-1.336672	-0.549636
O	1.192585	1.093885	1.746823
N	0.034677	-0.444227	0.556832
C	-1.200361	-0.854776	-0.034395
C	-2.078286	-1.642427	0.724835
C	-1.503467	-0.489186	-1.351731
C	-1.791241	-2.055641	2.144791
C	-0.599281	0.362157	-2.202526
C	1.131496	-1.401118	0.564255
C	-3.267226	-2.063107	0.137894
C	-2.706256	-0.930942	-1.898154
C	3.102974	0.767646	-1.129508
C	3.166633	-0.588293	-0.448961
C	-3.580956	-1.712778	-1.164462
C	0.163499	0.743080	1.206081
C	4.458708	1.464147	-1.098483
C	-1.490300	-3.547075	2.274863
C	0.027965	-0.412716	-3.358098
C	-1.091107	1.604652	1.209911
C	4.426184	2.846843	-1.731307
H	-2.664235	-1.818407	2.758090
H	-0.964159	-1.482370	2.563555
H	0.188731	0.814654	-1.602488
H	-1.185643	1.190289	-2.608570
H	0.681085	-2.393386	0.560389
H	1.693575	-1.287441	1.494414
H	-3.959481	-2.665041	0.715154
H	-2.960305	-0.649293	-2.913449
H	2.356901	1.402703	-0.645009
H	2.782938	0.638971	-2.168475
H	3.945696	-1.191055	-0.926064
H	3.459144	-0.472361	0.601053
H	-4.513496	-2.042248	-1.604903
H	4.802267	1.548545	-0.062851
H	5.198880	0.844361	-1.613477
H	-2.329436	-4.155990	1.935968
H	-1.292268	-3.808468	3.315169
H	-0.616247	-3.835438	1.689758
H	0.672563	0.238205	-3.950266
H	-0.731651	-0.818063	-4.027836
H	0.632641	-1.244807	-2.998502
H	-1.406792	1.841619	0.194799
H	-1.914398	1.085759	1.701007
H	3.736133	3.508194	-1.204463
H	4.104834	2.801701	-2.773422
H	5.410090	3.317255	-1.711802

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	1.775679
O2	C14	1.420107
O2	C10	1.392067
O3	C16	1.214283
N4	C16	1.359344
N4	C10	1.455578
N4	C5	1.429482
C5	C7	1.400323
C5	C6	1.402703
C6	C11	1.391061
C6	C8	1.506458
C7	C12	1.392992
C7	C9	1.505387
C8	H23	1.089985
C8	C18	1.527043
C8	H22	1.092947
C9	C19	1.526176
C9	H25	1.092929
C9	H24	1.088927
C10	H27	1.092726
C10	H26	1.089716
C11	C15	1.384662
C11	H28	1.083868
C12	H29	1.083832
C12	C15	1.383717
C13	C17	1.524497
C13	H30	1.093006
C13	C14	1.518475
C13	H31	1.094730
C14	H33	1.096144
C14	H32	1.094481
C15	H34	1.082668
C16	C20	1.521958
C17	H35	1.094390
C17	C21	1.520977
C17	H36	1.094170
C18	H39	1.090628
C18	H38	1.090770
C18	H37	1.090769
C19	H40	1.090811
C19	H42	1.089641
C19	H41	1.090812
C20	H43	1.089157
C20	H44	1.090061
C21	H45	1.091385
C21	H47	1.090752
C21	H46	1.091470

Solvation input


CPCM Dielectric	-0.02593808Eh
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	-1329.00028771	Eh
Nuclear Repulsion	1956.49920857	Eh
Electronic Energy	-3285.49949628	Eh
One Electron Energy	-5704.22347953	Eh
Two Electron Energy	2418.72398325	Eh
Potential Energy	-2653.24613262	Eh
Kinetic Energy	1324.24584491	Eh
Virial Ratio	2.00359030
Dispersion correction	-0.026700973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.10241	-16.32008	-1.21768
y	-12.12234	10.69133	-1.43101
z	-16.16382	15.37707	-0.78675
μ [Debye]			5.17773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00028771	Eh
Final Single Point Energy	-1329.02698869
CPCM Dielectric	-0.02593808	Eh
Nuclear Repulsion	1956.49920857	Eh
Dispersion correction	-0.026700973	Eh

Report data

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