Bioresmethrin_CONF535_water

Title:	Bioresmethrin_CONF535_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454749
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_CONF535_water
O	-1.566480	1.875562	0.180770
O	-1.800976	0.092586	-1.152182
O	2.883505	1.900054	0.552205
C	-4.538426	-0.133042	0.372116
C	-3.567857	-1.139905	0.909286
C	-3.151019	0.310232	0.811070
C	-4.904532	-0.183677	-1.090691
C	-5.676827	0.320102	1.252698
C	-3.723533	-1.756005	2.248699
C	-2.121582	0.713808	-0.162723
C	-4.085975	-3.021263	2.479312
C	-4.205275	-3.551723	3.875800
C	-4.412739	-4.007782	1.401348
C	-0.528641	2.420788	-0.653770
C	0.814033	1.920648	-0.257818
C	1.367785	0.606437	-0.417589
C	1.781978	2.654394	0.338053
C	2.621268	0.650409	0.088950
C	3.716437	-0.351841	0.154949
C	4.735795	-0.125173	-0.936205
C	5.796385	0.757512	-0.753466
C	4.598255	-0.765076	-2.164772
C	6.698189	0.999853	-1.781299
C	5.499660	-0.527311	-3.192772
C	6.551740	0.359287	-3.004570
H	-3.131828	-1.779626	0.148053
H	-3.129969	0.864133	1.743185
H	-5.829867	-0.750000	-1.211867
H	-5.080404	0.817505	-1.489400
H	-4.149271	-0.666235	-1.706948
H	-6.496753	-0.400004	1.209913
H	-5.384520	0.427681	2.296932
H	-6.064675	1.282896	0.915158
H	-3.529672	-1.115635	3.104308
H	-3.955960	-2.800676	4.624910
H	-3.546719	-4.410818	4.026353
H	-5.220419	-3.904478	4.074730
H	-4.323898	-3.600131	0.396248
H	-5.435608	-4.374005	1.520124
H	-3.764573	-4.885096	1.467768
H	-0.585496	3.498930	-0.507121
H	-0.741157	2.216678	-1.703950
H	0.900028	-0.257972	-0.859570
H	1.826129	3.684469	0.656071
H	3.272262	-1.342144	0.048489
H	4.197319	-0.319621	1.135666
H	5.922224	1.257026	0.199862
H	3.777403	-1.455754	-2.318329
H	7.518598	1.688362	-1.624949
H	5.380131	-1.035109	-4.141172
H	7.255840	0.546446	-3.804765

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	1.439041
O1	C10	1.332591
O2	C10	1.211501
O3	C18	1.358303
O3	C17	1.352129
C4	C6	1.521207
C4	C7	1.508775
C4	C8	1.508881
C4	C5	1.498108
C5	C9	1.482512
C5	H26	1.085744
C5	C6	1.512051
C6	H27	1.084476
C6	C10	1.473393
C7	H29	1.091909
C7	H28	1.091627
C7	H30	1.087683
C8	H32	1.089698
C8	H33	1.091481
C8	H31	1.092091
C9	H34	1.086150
C9	C11	1.336198
C11	C12	1.498599
C11	C13	1.497331
C12	H37	1.092944
C12	H35	1.089677
C12	H36	1.092889
C13	H40	1.092799
C13	H38	1.088255
C13	H39	1.092926
C14	C15	1.486503
C14	H41	1.089554
C14	H42	1.090735
C15	C17	1.352909
C15	C16	1.435033
C16	C18	1.352677
C16	H43	1.077658
C17	H44	1.078953
C18	C19	1.486020
C19	C20	1.510327
C19	H45	1.090562
C19	H46	1.092745
C20	C22	1.392038
C20	C21	1.391897
C21	C23	1.388676
C21	H47	1.083598
C22	C24	1.387749
C22	H48	1.083704
C23	H49	1.082387
C23	C25	1.388583
C24	C25	1.388650
C24	H50	1.082409
C25	H51	1.082173

Solvation input


CPCM Dielectric	-0.02953766Eh
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	-1079.74037898	Eh
Nuclear Repulsion	2035.81865689	Eh
Electronic Energy	-3115.55903587	Eh
One Electron Energy	-5511.14394322	Eh
Two Electron Energy	2395.58490736	Eh
Potential Energy	-2154.59375161	Eh
Kinetic Energy	1074.85337264	Eh
Virial Ratio	2.00454667
Dispersion correction	-0.021953110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.51926	27.93860	-0.58065
y	-15.62304	15.72854	0.10550
z	7.99326	-7.29247	0.70079
μ [Debye]			2.32876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74037898	Eh
Final Single Point Energy	-1079.76233209
CPCM Dielectric	-0.02953766	Eh
Nuclear Repulsion	2035.81865689	Eh
Dispersion correction	-0.021953110	Eh

Report data

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