Bioresmethrin_CONF380_water

Title:	Bioresmethrin_CONF380_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454716
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_CONF380_water
O	-1.175640	1.612787	1.246446
O	-0.811198	-0.503088	1.877990
O	2.241208	2.017115	-1.548202
C	-3.371019	-0.940988	0.093011
C	-3.730265	-1.051607	1.542102
C	-2.964803	0.157574	1.068824
C	-2.345424	-1.889007	-0.476445
C	-4.445912	-0.570032	-0.897338
C	-5.123793	-0.879217	2.028015
C	-1.554269	0.351918	1.447788
C	-6.005540	-1.873459	2.159421
C	-7.386704	-1.628526	2.684867
C	-5.698654	-3.295998	1.805925
C	0.198779	1.968057	1.483863
C	1.046706	1.683616	0.296186
C	1.541481	0.422466	-0.176858
C	1.503296	2.606965	-0.581180
C	2.256024	0.681638	-1.295557
C	3.057621	-0.177713	-2.202506
C	4.540392	0.054609	-2.031933
C	5.179395	-0.350522	-0.861742
C	5.285604	0.689397	-3.018676
C	6.536612	-0.129419	-0.684317
C	6.646557	0.913385	-2.843674
C	7.275266	0.505315	-1.676376
H	-3.133289	-1.776631	2.089040
H	-3.534007	1.075786	0.968911
H	-1.647129	-2.266087	0.266857
H	-2.854163	-2.752557	-0.909087
H	-1.769410	-1.416436	-1.274517
H	-4.003792	-0.165944	-1.809571
H	-5.027103	-1.451840	-1.175364
H	-5.139407	0.173706	-0.506940
H	-5.433178	0.127443	2.294746
H	-8.142613	-1.934584	1.957345
H	-7.554680	-0.579294	2.926715
H	-7.572787	-2.216840	3.587149
H	-5.734651	-3.933314	2.693724
H	-4.721449	-3.422392	1.341951
H	-6.449140	-3.690165	1.116225
H	0.572419	1.468825	2.377736
H	0.179036	3.037632	1.683326
H	1.397306	-0.550608	0.263614
H	1.390503	3.678761	-0.638232
H	2.770511	-0.003380	-3.242453
H	2.812233	-1.216749	-1.976533
H	4.607875	-0.843195	-0.083277
H	4.800618	1.009114	-3.933416
H	7.019845	-0.453765	0.228390
H	7.214264	1.407949	-3.621331
H	8.334779	0.678045	-1.538965

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	1.439309
O1	C10	1.331799
O2	C10	1.211719
O3	C18	1.359245
O3	C17	1.351876
C4	C6	1.524487
C4	C8	1.507911
C4	C5	1.497050
C4	C7	1.508266
C5	C6	1.507330
C5	C9	1.485850
C5	H26	1.086822
C6	C10	1.473428
C6	H27	1.084937
C7	H29	1.091656
C7	H28	1.087338
C7	H30	1.091803
C8	H32	1.092093
C8	H31	1.091296
C8	H33	1.089262
C9	H34	1.086383
C9	C11	1.335389
C11	C12	1.497898
C11	C13	1.497583
C12	H35	1.092867
C12	H37	1.093093
C12	H36	1.089768
C13	H39	1.089117
C13	H40	1.092833
C13	H38	1.093460
C14	H41	1.089885
C14	H42	1.088194
C14	C15	1.486763
C15	C17	1.353078
C15	C16	1.434947
C16	H43	1.077810
C16	C18	1.352490
C17	H44	1.079224
C18	C19	1.484452
C19	C20	1.510523
C19	H45	1.092847
C19	H46	1.091272
C20	C21	1.393486
C20	C22	1.389949
C21	C23	1.386508
C21	H47	1.084145
C22	C24	1.390320
C22	H48	1.083596
C23	H49	1.082473
C23	C25	1.390208
C24	H50	1.082421
C24	C25	1.387221
C25	H51	1.082259

Solvation input


CPCM Dielectric	-0.02923985Eh
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	-1079.74019470	Eh
Nuclear Repulsion	2045.09596987	Eh
Electronic Energy	-3124.83616457	Eh
One Electron Energy	-5529.60275810	Eh
Two Electron Energy	2404.76659353	Eh
Potential Energy	-2154.59837806	Eh
Kinetic Energy	1074.85818336	Eh
Virial Ratio	2.00454201
Dispersion correction	-0.022952955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.76886	28.98174	-0.78712
y	-15.04018	15.20668	0.16650
z	2.72606	-3.23608	-0.51003
μ [Debye]			2.42126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7401947	Eh
Final Single Point Energy	-1079.76314765
CPCM Dielectric	-0.02923985	Eh
Nuclear Repulsion	2045.09596987	Eh
Dispersion correction	-0.022952955	Eh

Report data

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