Bioresmethrin_CONF94_water

Title:	Bioresmethrin_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454798
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_CONF94_water
O	-1.724708	2.277940	1.060452
O	-2.325127	1.803711	-1.041879
O	2.604793	2.442924	0.481706
C	-4.091307	-0.422965	0.257599
C	-2.762884	-1.008321	-0.100235
C	-2.830925	0.274281	0.728924
C	-4.937780	0.166125	-0.844564
C	-4.922640	-1.055515	1.348660
C	-2.214428	-2.228515	0.517209
C	-2.297075	1.508803	0.133290
C	-1.368701	-3.099592	-0.045929
C	-0.899433	-4.303427	0.715088
C	-0.814121	-2.991648	-1.433895
C	-0.922914	3.392355	0.624241
C	0.445263	2.926307	0.275284
C	0.873435	2.187996	-0.878450
C	1.541657	3.045864	1.059118
C	2.185497	1.915048	-0.698325
C	3.161119	1.113635	-1.476619
C	3.530256	-0.168331	-0.764907
C	2.543797	-1.091860	-0.422211
C	4.851524	-0.446927	-0.435371
C	2.873359	-2.267204	0.235401
C	5.185222	-1.624744	0.223659
C	4.197272	-2.537222	0.562426
H	-2.475339	-0.834758	-1.131342
H	-2.615710	0.157970	1.785006
H	-4.358868	0.496861	-1.702914
H	-5.643595	-0.587318	-1.198865
H	-5.520455	1.014255	-0.479886
H	-5.483696	-1.905798	0.956035
H	-4.327941	-1.407536	2.190482
H	-5.643900	-0.335141	1.738637
H	-2.525330	-2.425685	1.538669
H	-1.153246	-5.225309	0.185274
H	-1.334067	-4.357126	1.712902
H	0.188952	-4.299355	0.820644
H	-1.121850	-2.094387	-1.966526
H	-1.114530	-3.854064	-2.034380
H	0.278639	-3.002931	-1.409456
H	-0.888921	4.067139	1.477599
H	-1.406291	3.916464	-0.200023
H	0.284087	1.888098	-1.729370
H	1.708393	3.520556	2.013782
H	4.063508	1.695010	-1.681247
H	2.706617	0.888124	-2.443461
H	1.506987	-0.889614	-0.668321
H	5.627951	0.263186	-0.693970
H	2.095385	-2.975238	0.493226
H	6.218948	-1.825184	0.474406
H	4.454384	-3.453692	1.077460

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	1.440512
O1	C10	1.333719
O2	C10	1.211932
O3	C17	1.351739
O3	C18	1.359020
C4	C6	1.515540
C4	C7	1.509406
C4	C5	1.495124
C4	C8	1.510513
C5	C9	1.473402
C5	H26	1.084430
C5	C6	1.528791
C6	H27	1.084046
C6	C10	1.470993
C7	H29	1.091504
C7	H28	1.086872
C7	H30	1.091707
C8	H32	1.089151
C8	H31	1.091751
C8	H33	1.091438
C9	H34	1.085779
C9	C11	1.338340
C11	C12	1.499526
C11	C13	1.498553
C12	H37	1.093499
C12	H36	1.089689
C12	H35	1.093156
C13	H40	1.093091
C13	H38	1.087874
C13	H39	1.092973
C14	H42	1.089842
C14	H41	1.088443
C14	C15	1.486903
C15	C17	1.353059
C15	C16	1.435109
C16	C18	1.352203
C16	H43	1.077652
C17	H44	1.079128
C18	C19	1.483187
C19	C20	1.512029
C19	H46	1.091884
C19	H45	1.092783
C20	C21	1.394076
C20	C22	1.389949
C21	C23	1.386542
C21	H47	1.084642
C22	C24	1.390298
C22	H48	1.083500
C23	C25	1.390180
C23	H49	1.083065
C24	C25	1.386876
C24	H50	1.082423
C25	H51	1.082259

Solvation input


CPCM Dielectric	-0.03003849Eh
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	-1079.74028721	Eh
Nuclear Repulsion	2163.55816279	Eh
Electronic Energy	-3243.29844999	Eh
One Electron Energy	-5766.37352411	Eh
Two Electron Energy	2523.07507412	Eh
Potential Energy	-2154.59555380	Eh
Kinetic Energy	1074.85526660	Eh
Virial Ratio	2.00454482
Dispersion correction	-0.024778046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.49830	15.59487	0.09658
y	-20.27901	19.74726	-0.53175
z	-0.96439	1.53094	0.56655
μ [Debye]			1.99019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74028721	Eh
Final Single Point Energy	-1079.76506525
CPCM Dielectric	-0.03003849	Eh
Nuclear Repulsion	2163.55816279	Eh
Dispersion correction	-0.024778046	Eh

Report data

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