Bioresmethrin_CONF115_octanol

Title:	Bioresmethrin_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454452
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_CONF115_octanol
O	-1.661533	1.910683	0.764522
O	-2.451506	1.378826	-1.257429
O	1.846785	0.561745	-1.621955
C	-4.862157	0.176204	0.368191
C	-3.884650	-0.899706	0.048823
C	-3.393700	0.380847	0.705346
C	-5.508152	0.941232	-0.760477
C	-5.767613	0.010108	1.564903
C	-3.813217	-2.183995	0.791581
C	-2.489111	1.259102	-0.054768
C	-2.676498	-2.817094	1.093929
C	-2.676364	-4.119312	1.833264
C	-1.321603	-2.273583	0.750137
C	-0.573469	2.637506	0.175952
C	0.479371	1.703638	-0.302014
C	1.231950	0.777490	0.492040
C	0.894933	1.516512	-1.574957
C	2.041260	0.107578	-0.361199
C	3.065450	-0.951681	-0.165039
C	4.469931	-0.430705	-0.354830
C	5.032948	-0.345815	-1.625230
C	5.213346	0.004058	0.738592
C	6.312006	0.165185	-1.798460
C	6.494057	0.512108	0.568888
C	7.046982	0.595311	-0.701680
H	-3.625687	-0.965465	-1.005959
H	-3.157001	0.306381	1.760740
H	-4.898355	0.974511	-1.660294
H	-6.455781	0.467773	-1.025602
H	-5.728442	1.968873	-0.463966
H	-6.663667	-0.553478	1.296034
H	-5.282793	-0.512091	2.390119
H	-6.092224	0.983591	1.937645
H	-4.756388	-2.639198	1.082169
H	-3.681333	-4.438066	2.110005
H	-2.080180	-4.051306	2.747428
H	-2.224765	-4.911723	1.230487
H	-0.851559	-1.825489	1.630408
H	-1.346545	-1.515784	-0.031426
H	-0.654289	-3.071435	0.416925
H	-0.202340	3.268865	0.982735
H	-0.920974	3.291000	-0.625769
H	1.175113	0.634321	1.560065
H	0.611190	1.970871	-2.511694
H	2.877921	-1.781079	-0.852697
H	2.946772	-1.346712	0.844675
H	4.471780	-0.687873	-2.486978
H	4.787829	-0.059001	1.733579
H	6.736809	0.224758	-2.792557
H	7.061231	0.840470	1.430751
H	8.045558	0.991014	-0.836297

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	C10	1.334421
O1	C14	1.434772
O2	C10	1.209190
O3	C17	1.349004
O3	C18	1.354103
C4	C6	1.520499
C4	C8	1.509821
C4	C7	1.508797
C4	C5	1.488321
C5	H26	1.088095
C5	C9	1.485325
C5	C6	1.520484
C6	H27	1.084172
C6	C10	1.472205
C7	H28	1.087488
C7	H30	1.092013
C7	H29	1.091996
C8	H32	1.090286
C8	H33	1.091777
C8	H31	1.092169
C9	C11	1.335799
C9	H34	1.086841
C11	C12	1.497461
C11	C13	1.499779
C12	H36	1.093506
C12	H37	1.093251
C12	H35	1.090024
C13	H39	1.088909
C13	H38	1.093895
C13	H40	1.092202
C14	H42	1.091133
C14	H41	1.089610
C14	C15	1.486282
C15	C17	1.352069
C15	C16	1.433404
C16	H43	1.079076
C16	C18	1.353433
C17	H44	1.079087
C18	C19	1.486430
C19	H46	1.090714
C19	C20	1.509968
C19	H45	1.093591
C20	C21	1.392160
C20	C22	1.391854
C21	H47	1.083754
C21	C23	1.388207
C22	H48	1.083993
C22	C24	1.388213
C23	H49	1.082698
C23	C25	1.388569
C24	H50	1.082735
C24	C25	1.388161
C25	H51	1.082523

Solvation input


CPCM Dielectric	-0.02503279Eh
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	-1079.75279861	Eh
Nuclear Repulsion	2105.25443407	Eh
Electronic Energy	-3185.00723268	Eh
One Electron Energy	-5649.78019677	Eh
Two Electron Energy	2464.77296408	Eh
Potential Energy	-2154.62153160	Eh
Kinetic Energy	1074.86873299	Eh
Virial Ratio	2.00454387
Dispersion correction	-0.024274552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.25394	19.42368	0.16974
y	-12.34872	11.95838	-0.39034
z	8.83689	-7.59718	1.23971
μ [Debye]			3.33166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75279861	Eh
Final Single Point Energy	-1079.77707316
CPCM Dielectric	-0.02503279	Eh
Nuclear Repulsion	2105.25443407	Eh
Dispersion correction	-0.024274552	Eh

Report data

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