Bioresmethrin_CONF272_octanol

Title:	Bioresmethrin_CONF272_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454520
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF272_octanol
O	-1.250919	1.716265	1.246022
O	-0.699137	-0.438380	1.480084
O	1.648504	1.661162	-1.783141
C	-3.359756	-0.774582	-0.200199
C	-3.584251	-1.159189	1.231719
C	-2.944249	0.176487	0.910897
C	-2.318515	-1.527823	-0.990960
C	-4.529737	-0.329748	-1.044346
C	-4.922524	-1.180642	1.856235
C	-1.525867	0.408555	1.241974
C	-5.429698	-2.172213	2.595803
C	-6.793426	-2.055848	3.207487
C	-4.708300	-3.450712	2.906344
C	0.089877	2.121450	1.506293
C	0.944465	2.007176	0.291632
C	2.339692	2.317624	0.211155
C	0.581802	1.617554	-0.951499
C	2.712833	2.088858	-1.070902
C	4.023878	2.169806	-1.769249
C	4.702109	0.822527	-1.865744
C	5.744378	0.493942	-1.004190
C	4.277858	-0.124001	-2.795581
C	6.351204	-0.753735	-1.066742
C	4.879495	-1.372910	-2.857232
C	5.917881	-1.692799	-1.991827
H	-2.884084	-1.900513	1.601775
H	-3.577032	1.051306	1.014971
H	-1.523289	-1.940370	-0.373952
H	-2.790039	-2.362681	-1.513680
H	-1.860374	-0.887633	-1.748471
H	-5.070042	-1.195090	-1.434483
H	-5.242325	0.285705	-0.496553
H	-4.183158	0.254560	-1.899058
H	-5.536138	-0.296943	1.706126
H	-7.255003	-1.088079	3.010546
H	-6.750197	-2.192539	4.291680
H	-7.462507	-2.832536	2.827015
H	-3.887366	-3.665591	2.223984
H	-5.395762	-4.298733	2.867803
H	-4.298847	-3.431738	3.920669
H	0.515779	1.556874	2.339256
H	0.017577	3.161677	1.826891
H	2.978794	2.660804	1.010104
H	-0.353684	1.302184	-1.386974
H	4.659906	2.863636	-1.218340
H	3.884697	2.593131	-2.767603
H	6.087690	1.221828	-0.278091
H	3.472929	0.115809	-3.480432
H	7.164334	-0.990424	-0.392028
H	4.537884	-2.098479	-3.584731
H	6.389048	-2.666208	-2.041504

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.424658
O1	C10	1.336308
O2	C10	1.207260
O3	C18	1.350187
O3	C17	1.353286
C4	C6	1.520432
C4	C8	1.509741
C4	C5	1.499570
C4	C7	1.508926
C5	C9	1.476975
C5	C6	1.515440
C5	H26	1.084775
C6	H27	1.084691
C6	C10	1.474881
C7	H29	1.092043
C7	H28	1.087786
C7	H30	1.092501
C8	H31	1.092224
C8	H33	1.091817
C8	H32	1.089331
C9	H34	1.086268
C9	C11	1.336937
C11	C12	1.499150
C11	C13	1.500470
C12	H37	1.093468
C12	H36	1.093630
C12	H35	1.090145
C13	H39	1.092350
C13	H40	1.094014
C13	H38	1.088908
C14	H41	1.092687
C14	H42	1.090909
C14	C15	1.489557
C15	C16	1.431612
C15	C17	1.352296
C16	H43	1.079140
C16	C18	1.354710
C17	H44	1.078995
C18	C19	1.487642
C19	H46	1.093291
C19	H45	1.090611
C19	C20	1.511446
C20	C21	1.391606
C20	C22	1.393019
C21	H47	1.083928
C21	C23	1.388830
C22	C24	1.387639
C22	H48	1.083716
C23	H49	1.082793
C23	C25	1.387585
C24	C25	1.389065
C24	H50	1.082776
C25	H51	1.082585

Solvation input


CPCM Dielectric	-0.02776023Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75353005	Eh
Nuclear Repulsion	2052.06728809	Eh
Electronic Energy	-3131.82081814	Eh
One Electron Energy	-5543.45475966	Eh
Two Electron Energy	2411.63394152	Eh
Potential Energy	-2154.59693962	Eh
Kinetic Energy	1074.84340957	Eh
Virial Ratio	2.00456822
Dispersion correction	-0.022278163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.32376	25.82266	-0.50109
y	-14.08671	14.74600	0.65929
z	5.56860	-5.53655	0.03205
μ [Debye]			2.10645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75353005	Eh
Final Single Point Energy	-1079.77580822
CPCM Dielectric	-0.02776023	Eh
Nuclear Repulsion	2052.06728809	Eh
Dispersion correction	-0.022278163	Eh

Report data

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