Bioresmethrin_CONF447_water

Title:	Bioresmethrin_CONF447_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454721
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_CONF447_water
O	-1.490084	1.975683	0.959460
O	-0.676986	0.008967	1.648911
O	1.675762	1.623844	-1.769190
C	-3.049151	-0.946888	-0.255401
C	-3.357910	-1.232066	1.184404
C	-2.906814	0.156004	0.781701
C	-1.825028	-1.585325	-0.863567
C	-4.173647	-0.773139	-1.246418
C	-4.733623	-1.414732	1.688810
C	-1.582835	0.660741	1.182688
C	-5.148149	-2.356029	2.543624
C	-6.574962	-2.400190	3.001776
C	-4.273068	-3.420842	3.134159
C	-0.235764	2.607338	1.207314
C	0.748501	2.303599	0.131522
C	2.152547	2.581591	0.169055
C	0.516218	1.728283	-1.069979
C	2.664253	2.150228	-1.007768
C	4.045027	2.108129	-1.550965
C	4.569702	0.695579	-1.650685
C	4.715529	0.070894	-2.883875
C	4.898252	-0.011369	-0.495706
C	5.189910	-1.233183	-2.965418
C	5.372989	-1.311980	-0.573510
C	5.520677	-1.927864	-1.810893
H	-2.594095	-1.816008	1.686275
H	-3.678383	0.916759	0.731448
H	-1.043707	-1.796570	-0.136637
H	-2.101323	-2.534082	-1.327182
H	-1.399474	-0.952243	-1.644770
H	-4.527671	-1.744949	-1.595484
H	-5.026183	-0.236418	-0.832841
H	-3.826873	-0.215712	-2.118342
H	-5.468610	-0.696208	1.337521
H	-7.049438	-3.343848	2.720416
H	-7.167552	-1.586292	2.584522
H	-6.637024	-2.338746	4.091514
H	-4.760321	-4.395514	3.071720
H	-4.102148	-3.234720	4.196905
H	-3.301527	-3.508358	2.653411
H	0.158386	2.328314	2.186684
H	-0.457572	3.674283	1.241551
H	2.705382	3.037048	0.975751
H	-0.371266	1.352258	-1.554841
H	4.679705	2.698173	-0.887925
H	4.080245	2.587102	-2.532786
H	4.461605	0.609169	-3.789350
H	4.783672	0.462911	0.472411
H	5.301552	-1.705025	-3.933179
H	5.630476	-1.846066	0.332128
H	5.892211	-2.942384	-1.872851

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	1.336976
O1	C14	1.426092
O2	C10	1.209436
O3	C17	1.358067
O3	C18	1.354237
C4	C7	1.508623
C4	C6	1.520596
C4	C8	1.508905
C4	C5	1.499899
C5	C6	1.514066
C5	C9	1.476610
C5	H26	1.084563
C6	C10	1.472573
C6	H27	1.084708
C7	H28	1.087894
C7	H30	1.091864
C7	H29	1.091521
C8	H32	1.089006
C8	H33	1.091434
C8	H31	1.091602
C9	H34	1.086226
C9	C11	1.337378
C11	C12	1.499216
C11	C13	1.499442
C12	H35	1.093061
C12	H37	1.093232
C12	H36	1.089814
C13	H38	1.091467
C13	H39	1.092375
C13	H40	1.087506
C14	C15	1.489417
C14	H41	1.091959
C14	H42	1.090295
C15	C16	1.431794
C15	C17	1.352238
C16	H43	1.078808
C16	C18	1.353820
C17	H44	1.078941
C18	C19	1.484376
C19	H45	1.091142
C19	H46	1.092990
C19	C20	1.510141
C20	C22	1.393448
C20	C21	1.390056
C21	H47	1.083560
C21	C23	1.390073
C22	C24	1.386729
C22	H48	1.084122
C23	H49	1.082433
C23	C25	1.387414
C24	H50	1.082464
C24	C25	1.390051
C25	H51	1.082186

Solvation input


CPCM Dielectric	-0.03395072Eh
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	-1079.74072108	Eh
Nuclear Repulsion	2070.28827834	Eh
Electronic Energy	-3150.02899941	Eh
One Electron Energy	-5580.20173256	Eh
Two Electron Energy	2430.17273314	Eh
Potential Energy	-2154.59546656	Eh
Kinetic Energy	1074.85474549	Eh
Virial Ratio	2.00454571
Dispersion correction	-0.022548368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.98057	23.40813	-0.57244
y	-15.94363	16.56366	0.62003
z	5.45391	-5.62270	-0.16879
μ [Debye]			2.18744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74072108	Eh
Final Single Point Energy	-1079.76326944
CPCM Dielectric	-0.03395072	Eh
Nuclear Repulsion	2070.28827834	Eh
Dispersion correction	-0.022548368	Eh

Report data

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