Bioresmethrin_CONF323_water

Title:	Bioresmethrin_CONF323_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454707
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_CONF323_water
O	-1.189960	1.375775	1.252704
O	-0.935895	-0.833374	1.507965
O	2.445728	2.230756	-1.196264
C	-3.542828	-0.853179	-0.263903
C	-3.869151	-1.173824	1.162541
C	-3.052071	0.064303	0.845344
C	-2.575818	-1.750056	-0.997540
C	-4.609643	-0.280781	-1.166530
C	-5.218244	-1.005973	1.736435
C	-1.632618	0.119671	1.235035
C	-5.835664	-1.848770	2.570867
C	-7.202611	-1.535785	3.101430
C	-5.255015	-3.138060	3.068269
C	0.182232	1.621158	1.608209
C	1.075065	1.564724	0.421111
C	1.459837	0.427682	-0.365898
C	1.703685	2.624585	-0.137084
C	2.286529	0.888821	-1.332113
C	3.036404	0.219102	-2.425403
C	4.524411	0.226320	-2.171574
C	5.112028	-0.782940	-1.413608
C	5.325630	1.255434	-2.656412
C	6.474346	-0.767563	-1.149073
C	6.688863	1.275312	-2.390649
C	7.267246	0.263730	-1.635955
H	-3.284092	-1.989785	1.572458
H	-3.574206	1.012588	0.908335
H	-3.132978	-2.506690	-1.553012
H	-1.985668	-1.182674	-1.720295
H	-1.888990	-2.275217	-0.337940
H	-5.236364	-1.079908	-1.567311
H	-5.260087	0.430517	-0.660006
H	-4.154586	0.236890	-2.012654
H	-5.744467	-0.096742	1.460633
H	-7.208089	-1.538224	4.194589
H	-7.926887	-2.292565	2.789265
H	-7.564065	-0.564130	2.765466
H	-4.375481	-3.466054	2.519606
H	-5.995652	-3.937837	3.010718
H	-4.976274	-3.054359	4.121348
H	0.500591	0.927279	2.386505
H	0.188921	2.623526	2.033193
H	1.167115	-0.600550	-0.229160
H	1.718898	3.675566	0.106812
H	2.817968	0.703500	-3.380838
H	2.672317	-0.806400	-2.497584
H	4.498305	-1.590014	-1.030489
H	4.883076	2.044498	-3.252812
H	6.917621	-1.562740	-0.563579
H	7.299743	2.081514	-2.776098
H	8.329647	0.277019	-1.430287

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	1.438578
O1	C10	1.331937
O2	C10	1.211697
O3	C17	1.351884
O3	C18	1.358156
C4	C6	1.520870
C4	C8	1.510122
C4	C5	1.498013
C4	C7	1.509212
C5	C9	1.475663
C5	C6	1.516968
C5	H26	1.084490
C6	H27	1.084360
C6	C10	1.473014
C7	H29	1.092050
C7	H28	1.091545
C7	H30	1.087474
C8	H33	1.091323
C8	H32	1.088847
C8	H31	1.091791
C9	H34	1.086130
C9	C11	1.337083
C11	C13	1.498943
C11	C12	1.499333
C12	H36	1.093041
C12	H35	1.093175
C12	H37	1.089786
C13	H39	1.091558
C13	H40	1.092556
C13	H38	1.087286
C14	H41	1.090213
C14	H42	1.088760
C14	C15	1.486451
C15	C17	1.352793
C15	C16	1.435374
C16	H43	1.077796
C16	C18	1.352642
C17	H44	1.079017
C18	C19	1.485301
C19	H45	1.093257
C19	C20	1.509518
C19	H46	1.090607
C20	C21	1.392269
C20	C22	1.391436
C21	C23	1.387849
C21	H47	1.083884
C22	C24	1.389039
C22	H48	1.083591
C23	H49	1.082406
C23	C25	1.388996
C24	H50	1.082454
C24	C25	1.388304
C25	H51	1.082207

Solvation input


CPCM Dielectric	-0.03000403Eh
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	-1079.74147456	Eh
Nuclear Repulsion	2035.08400114	Eh
Electronic Energy	-3114.82547570	Eh
One Electron Energy	-5509.58519657	Eh
Two Electron Energy	2394.75972088	Eh
Potential Energy	-2154.59849844	Eh
Kinetic Energy	1074.85702388	Eh
Virial Ratio	2.00454428
Dispersion correction	-0.021904332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.49509	28.77837	-0.71672
y	-13.49480	13.87431	0.37952
z	4.46271	-4.72434	-0.26163
μ [Debye]			2.16601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74147456	Eh
Final Single Point Energy	-1079.76337889
CPCM Dielectric	-0.03000403	Eh
Nuclear Repulsion	2035.08400114	Eh
Dispersion correction	-0.021904332	Eh

Report data

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