Bioresmethrin_CONF458_water

Title:	Bioresmethrin_CONF458_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454726
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_CONF458_water
O	-1.385309	1.838389	1.063852
O	-0.685739	-0.203309	1.655396
O	1.717537	1.501071	-1.741708
C	-3.174741	-0.994550	-0.140494
C	-3.479517	-1.212588	1.310815
C	-2.921455	0.122875	0.859681
C	-2.020608	-1.754596	-0.747782
C	-4.295473	-0.749192	-1.120832
C	-4.852054	-1.258892	1.851030
C	-1.558061	0.525139	1.240664
C	-5.312414	-2.098811	2.784316
C	-6.727017	-2.001370	3.272135
C	-4.505793	-3.177720	3.441557
C	-0.096602	2.390868	1.324700
C	0.849312	2.128599	0.204504
C	2.237728	2.479526	0.174975
C	0.590456	1.541014	-0.985195
C	2.713300	2.077970	-1.027161
C	4.059847	2.130001	-1.649985
C	4.638765	0.753695	-1.876349
C	5.031430	-0.027836	-0.791643
C	4.776705	0.237896	-3.159897
C	5.560511	-1.294751	-0.987189
C	5.305971	-1.032006	-3.359476
C	5.699491	-1.801449	-2.274221
H	-2.754901	-1.841036	1.817044
H	-3.629037	0.942528	0.801012
H	-1.539574	-1.174852	-1.538423
H	-1.260374	-2.034398	-0.022089
H	-2.391847	-2.676378	-1.199307
H	-5.094705	-0.134656	-0.708941
H	-3.916345	-0.239951	-2.008694
H	-4.734004	-1.695022	-1.444614
H	-5.541915	-0.516624	1.459797
H	-7.273304	-2.928728	3.081936
H	-7.271995	-1.184528	2.799399
H	-6.756204	-1.844666	4.353715
H	-3.540398	-3.357331	2.972571
H	-5.054988	-4.121953	3.435741
H	-4.322958	-2.937487	4.492833
H	0.304417	2.022364	2.271269
H	-0.264945	3.461603	1.441219
H	2.804791	2.966191	0.953137
H	-0.297521	1.117278	-1.428166
H	4.708796	2.707289	-0.989417
H	4.014172	2.670712	-2.598947
H	4.923828	0.361029	0.214572
H	4.473668	0.834743	-4.011959
H	5.867049	-1.887443	-0.134908
H	5.410886	-1.418712	-4.365043
H	6.114106	-2.789242	-2.428055

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	1.336313
O1	C14	1.426198
O2	C10	1.209787
O3	C17	1.358020
O3	C18	1.354597
C4	C6	1.520902
C4	C8	1.509074
C4	C5	1.498909
C4	C7	1.509467
C5	C9	1.475749
C5	C6	1.516053
C5	H26	1.084566
C6	C10	1.471668
C6	H27	1.084410
C7	H29	1.087601
C7	H30	1.091501
C7	H28	1.092067
C8	H32	1.091496
C8	H31	1.089073
C8	H33	1.091668
C9	H34	1.086247
C9	C11	1.337317
C11	C12	1.499521
C11	C13	1.498882
C12	H35	1.092977
C12	H37	1.093263
C12	H36	1.089822
C13	H39	1.092348
C13	H40	1.093765
C13	H38	1.088207
C14	H41	1.092064
C14	H42	1.090133
C14	C15	1.489422
C15	C16	1.432383
C15	C17	1.351905
C16	H43	1.078860
C16	C18	1.353716
C17	H44	1.079017
C18	C19	1.484522
C19	H46	1.093153
C19	H45	1.091213
C19	C20	1.510167
C20	C21	1.393400
C20	C22	1.390170
C21	C23	1.386809
C21	H47	1.084095
C22	H48	1.083544
C22	C24	1.390182
C23	H49	1.082420
C23	C25	1.390147
C24	H50	1.082457
C24	C25	1.387328
C25	H51	1.082269

Solvation input


CPCM Dielectric	-0.03388936Eh
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	-1079.74109833	Eh
Nuclear Repulsion	2057.20297160	Eh
Electronic Energy	-3136.94406993	Eh
One Electron Energy	-5553.97232164	Eh
Two Electron Energy	2417.02825171	Eh
Potential Energy	-2154.58667550	Eh
Kinetic Energy	1074.84557717	Eh
Virial Ratio	2.00455463
Dispersion correction	-0.022280012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.16794	24.59238	-0.57556
y	-14.54678	15.26571	0.71892
z	6.56565	-6.63974	-0.07409
μ [Debye]			2.34840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74109833	Eh
Final Single Point Energy	-1079.76337834
CPCM Dielectric	-0.03388936	Eh
Nuclear Repulsion	2057.2029716	Eh
Dispersion correction	-0.022280012	Eh

Report data

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