Bioresmethrin_CONF222_octanol

Title:	Bioresmethrin_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454499
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_CONF222_octanol
O	-1.609449	1.732006	0.712430
O	-2.449505	0.999472	-1.225098
O	1.826426	-0.335381	-0.500227
C	-4.906710	0.241907	0.614502
C	-4.090863	-0.961112	0.293285
C	-3.403664	0.276663	0.849636
C	-5.523222	1.030288	-0.514745
C	-5.748917	0.247425	1.867553
C	-4.130154	-2.212651	1.090650
C	-2.473882	1.019125	-0.017356
C	-3.159523	-3.130811	1.101571
C	-3.282483	-4.391551	1.901507
C	-1.881285	-2.988270	0.333327
C	-0.558053	2.401968	0.021030
C	0.519462	1.452723	-0.376280
C	1.564098	1.699562	-1.322762
C	0.734451	0.201364	0.091728
C	2.327163	0.580687	-1.355973
C	3.573849	0.230667	-2.086821
C	4.783755	0.282644	-1.183466
C	5.137057	-0.814212	-0.402170
C	5.541474	1.446523	-1.087622
C	6.223722	-0.747745	0.459286
C	6.630244	1.514862	-0.229408
C	6.973493	0.417360	0.548767
H	-3.908008	-1.101614	-0.768895
H	-3.105242	0.233458	1.890997
H	-4.958685	0.963850	-1.441742
H	-6.527504	0.653886	-0.718372
H	-5.617300	2.085588	-0.251499
H	-5.949851	1.271267	2.188790
H	-6.712183	-0.234029	1.685302
H	-5.271712	-0.268498	2.700876
H	-5.021632	-2.396129	1.683655
H	-3.206884	-5.273314	1.259707
H	-4.228692	-4.448681	2.439861
H	-2.473343	-4.472914	2.632317
H	-1.021092	-3.044963	1.005948
H	-1.808320	-2.054847	-0.222958
H	-1.765263	-3.809477	-0.379348
H	-0.181122	3.143181	0.727284
H	-0.937804	2.946441	-0.846096
H	1.720311	2.597010	-1.901190
H	0.219304	-0.420471	0.807391
H	3.691684	0.936894	-2.909533
H	3.479576	-0.763340	-2.532229
H	4.561632	-1.730099	-0.469397
H	5.277794	2.307388	-1.691397
H	6.486749	-1.608733	1.060847
H	7.212934	2.425579	-0.170887
H	7.822477	0.468703	1.218549

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	1.425593
O1	C10	1.337173
O2	C10	1.208148
O3	C17	1.353113
O3	C18	1.349896
C4	C8	1.509795
C4	C6	1.521724
C4	C7	1.508917
C4	C5	1.488637
C5	H26	1.086924
C5	C9	1.484481
C5	C6	1.521136
C6	H27	1.084138
C6	C10	1.472216
C7	H28	1.087400
C7	H30	1.091699
C7	H29	1.091661
C8	H33	1.090105
C8	H31	1.091705
C8	H32	1.092197
C9	C11	1.336137
C9	H34	1.086302
C11	C12	1.498160
C11	C13	1.498135
C12	H37	1.093348
C12	H35	1.093219
C12	H36	1.090138
C13	H39	1.089062
C13	H40	1.093502
C13	H38	1.093419
C14	H42	1.092048
C14	C15	1.489953
C14	H41	1.090994
C15	C16	1.431091
C15	C17	1.353200
C16	H43	1.079071
C16	C18	1.354715
C17	H44	1.078994
C18	C19	1.486902
C19	H46	1.093309
C19	C20	1.510836
C19	H45	1.090640
C20	C21	1.392242
C20	C22	1.392099
C21	H47	1.083735
C21	C23	1.388296
C22	H48	1.084048
C22	C24	1.388028
C23	C25	1.388392
C23	H49	1.082755
C24	H50	1.082755
C24	C25	1.388484
C25	H51	1.082598

Solvation input


CPCM Dielectric	-0.02603674Eh
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	-1079.75254071	Eh
Nuclear Repulsion	2076.56638791	Eh
Electronic Energy	-3156.31892861	Eh
One Electron Energy	-5592.34791448	Eh
Two Electron Energy	2436.02898587	Eh
Potential Energy	-2154.60862461	Eh
Kinetic Energy	1074.85608390	Eh
Virial Ratio	2.00455545
Dispersion correction	-0.023195723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.89111	20.99374	0.10263
y	-10.85561	10.97611	0.12050
z	6.69404	-5.98500	0.70904
μ [Debye]			1.84660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75254071	Eh
Final Single Point Energy	-1079.77573643
CPCM Dielectric	-0.02603674	Eh
Nuclear Repulsion	2076.56638791	Eh
Dispersion correction	-0.023195723	Eh

Report data

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