butachlor_CONF566_octanol

Title:	butachlor_CONF566_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368719
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_CONF566_octanol
Cl	-1.585658	3.310313	1.658796
O	2.041105	-0.468927	-0.230599
O	0.712150	1.561825	1.631325
N	-0.149046	-0.232795	0.566967
C	-1.247302	-0.850155	-0.105412
C	-2.119356	-1.660360	0.634637
C	-1.427301	-0.648161	-1.479413
C	-1.951529	-1.901461	2.110814
C	-0.519814	0.213311	-2.316804
C	1.102850	-0.950178	0.687990
C	-3.176661	-2.274871	-0.028954
C	-2.500271	-1.280767	-2.102530
C	4.237868	0.245073	-0.831179
C	3.336838	-0.227012	0.289072
C	-3.366598	-2.089902	-1.388263
C	-0.224638	1.023262	1.078581
C	3.768697	1.515895	-1.531360
C	-1.285066	-3.241424	2.412764
C	0.387218	-0.607451	-3.229705
C	-1.576009	1.700081	0.912278
C	4.772979	2.009943	-2.561683
H	-2.938142	-1.885356	2.579558
H	-1.379276	-1.099342	2.577886
H	0.091390	0.865829	-1.694603
H	-1.138624	0.871654	-2.931427
H	0.889253	-2.002799	0.488114
H	1.470805	-0.870712	1.715468
H	-3.863827	-2.897297	0.532400
H	-2.659196	-1.126784	-3.163544
H	4.359859	-0.558133	-1.565134
H	5.228212	0.412130	-0.396217
H	3.753209	-1.140019	0.732628
H	3.292887	0.527602	1.084442
H	-4.198712	-2.567945	-1.889445
H	2.809480	1.337804	-2.023920
H	3.589285	2.298208	-0.787263
H	-1.204838	-3.396946	3.489431
H	-0.279510	-3.295676	1.994303
H	-1.860610	-4.071693	2.000687
H	1.010241	0.048363	-3.839520
H	-0.191807	-1.235236	-3.908354
H	1.049173	-1.257704	-2.658175
H	-1.822436	1.818733	-0.142692
H	-2.367231	1.109677	1.373577
H	5.728555	2.265267	-2.099261
H	4.410209	2.900062	-3.077944
H	4.969274	1.250304	-3.321546

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	1.774889
O2	C14	1.416864
O2	C10	1.398474
O3	C16	1.213733
N4	C10	1.447939
N4	C5	1.428073
N4	C16	1.358360
C5	C7	1.400386
C5	C6	1.401636
C6	C11	1.391356
C6	C8	1.505123
C7	C12	1.392742
C7	C9	1.505620
C8	H22	1.092422
C8	C18	1.526711
C8	H23	1.090424
C9	H25	1.092750
C9	C19	1.526350
C9	H24	1.089259
C10	H27	1.094265
C10	H26	1.092513
C11	C15	1.384923
C11	H28	1.083849
C12	H29	1.083844
C12	C15	1.383980
C13	C17	1.524914
C13	H31	1.094478
C13	C14	1.513169
C13	H30	1.094857
C14	H32	1.097127
C14	H33	1.097264
C15	H34	1.082646
C16	C20	1.520508
C17	H36	1.094478
C17	C21	1.521260
C17	H35	1.092899
C18	H38	1.090503
C18	H39	1.091057
C18	H37	1.090796
C19	H41	1.090848
C19	H42	1.089798
C19	H40	1.090928
C20	H44	1.089682
C20	H43	1.089847
C21	H45	1.091856
C21	H47	1.092234
C21	H46	1.091073

Solvation input


CPCM Dielectric	-0.02703572Eh
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	-1329.00203402	Eh
Nuclear Repulsion	1944.76260090	Eh
Electronic Energy	-3273.76463492	Eh
One Electron Energy	-5681.04797069	Eh
Two Electron Energy	2407.28333577	Eh
Potential Energy	-2653.25848845	Eh
Kinetic Energy	1324.25645443	Eh
Virial Ratio	2.00358358
Dispersion correction	-0.025963044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.00292	-21.85799	-0.85507
y	-16.24897	14.08471	-2.16426
z	-15.07298	14.38762	-0.68536
μ [Debye]			6.16609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00203402	Eh
Final Single Point Energy	-1329.02799707
CPCM Dielectric	-0.02703572	Eh
Nuclear Repulsion	1944.7626009	Eh
Dispersion correction	-0.025963044	Eh

Report data

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