Bioresmethrin_CONF75_water

Title:	Bioresmethrin_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454782
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_CONF75_water
O	-1.513530	1.934483	0.454363
O	-0.783473	0.722480	2.191619
O	2.226018	3.270759	-1.321417
C	-1.237712	-1.585218	0.094144
C	-2.297590	-1.629465	1.140970
C	-2.021739	-0.320326	0.430545
C	0.208269	-1.719191	0.509206
C	-1.510689	-2.164759	-1.272702
C	-3.601233	-2.313758	0.941388
C	-1.378488	0.796608	1.138593
C	-4.715466	-2.023770	1.618924
C	-5.989762	-2.777369	1.393004
C	-4.789592	-0.942986	2.652970
C	-0.715203	3.069355	0.839360
C	0.612335	2.976437	0.175606
C	1.667680	2.043166	0.435616
C	1.012701	3.692949	-0.900877
C	2.615537	2.257611	-0.506194
C	3.882760	1.543691	-0.827361
C	3.605135	0.118053	-1.242482
C	2.872054	-0.145918	-2.398934
C	4.034709	-0.950512	-0.463741
C	2.575166	-1.449506	-2.766144
C	3.740935	-2.259141	-0.830924
C	3.009481	-2.512467	-1.981606
H	-1.916529	-1.657108	2.158686
H	-2.737839	-0.021872	-0.326509
H	0.520680	-2.759737	0.403839
H	0.857369	-1.115550	-0.128766
H	0.385678	-1.432735	1.543268
H	-1.340994	-3.243293	-1.275085
H	-2.530808	-1.985182	-1.611264
H	-0.835329	-1.725472	-2.009809
H	-3.634073	-3.116394	0.210171
H	-6.788865	-2.104125	1.072499
H	-6.335993	-3.247589	2.316990
H	-5.880490	-3.556049	0.638574
H	-3.885524	-0.338718	2.712003
H	-4.970860	-1.369187	3.643363
H	-5.628443	-0.273013	2.449799
H	-0.638795	3.139603	1.923989
H	-1.261103	3.940540	0.482174
H	1.711426	1.295048	1.210787
H	0.557202	4.502025	-1.450422
H	4.544753	1.551543	0.040417
H	4.406064	2.075133	-1.625124
H	2.527493	0.676161	-3.015929
H	4.602284	-0.759571	0.439271
H	2.005109	-1.637598	-3.666963
H	4.082926	-3.079585	-0.213301
H	2.777613	-3.530146	-2.267393

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	1.334604
O1	C14	1.439959
O2	C10	1.211776
O3	C17	1.351753
O3	C18	1.357491
C4	C5	1.490350
C4	C6	1.525718
C4	C8	1.509521
C4	C7	1.510327
C5	C6	1.514808
C5	C9	1.485791
C5	H26	1.087068
C6	C10	1.470594
C6	H27	1.083976
C7	H28	1.091530
C7	H30	1.087573
C7	H29	1.092118
C8	H33	1.091976
C8	H31	1.091805
C8	H32	1.089732
C9	C11	1.335913
C9	H34	1.086269
C11	C12	1.497592
C11	C13	1.497611
C12	H35	1.092953
C12	H36	1.093038
C12	H37	1.089701
C13	H38	1.089020
C13	H40	1.092618
C13	H39	1.093336
C14	H41	1.089584
C14	H42	1.088371
C14	C15	1.487132
C15	C16	1.432604
C15	C17	1.353698
C16	H43	1.078186
C16	C18	1.353302
C17	H44	1.078927
C18	C19	1.489525
C19	H45	1.091483
C19	H46	1.092110
C19	C20	1.510578
C20	C21	1.394442
C20	C22	1.390253
C21	H47	1.084075
C21	C23	1.386480
C22	C24	1.390553
C22	H48	1.083527
C23	C25	1.390689
C23	H49	1.082506
C24	H50	1.082379
C24	C25	1.386819
C25	H51	1.082177

Solvation input


CPCM Dielectric	-0.02808234Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73740766	Eh
Nuclear Repulsion	2183.55334758	Eh
Electronic Energy	-3263.29075524	Eh
One Electron Energy	-5806.67024966	Eh
Two Electron Energy	2543.37949442	Eh
Potential Energy	-2154.58884823	Eh
Kinetic Energy	1074.85144057	Eh
Virial Ratio	2.00454571
Dispersion correction	-0.026993397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.08344	17.74126	-0.34218
y	-18.41072	18.33992	-0.07080
z	3.23165	-4.02194	-0.79029
μ [Debye]			2.19635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73740766	Eh
Final Single Point Energy	-1079.76440106
CPCM Dielectric	-0.02808234	Eh
Nuclear Repulsion	2183.55334758	Eh
Dispersion correction	-0.026993397	Eh

Report data

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