Bioallethrin_CONF58_water

Title:	Bioallethrin_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454086
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF58_water
O	-0.246586	0.366183	1.600583
O	-0.066312	-0.082743	-0.585047
O	-3.802778	2.310660	-0.853449
C	2.393028	-1.752737	0.511565
C	2.835759	-0.550838	-0.250290
C	1.812854	-0.387909	0.861103
C	3.298406	-2.347495	1.562765
C	1.543595	-2.786331	-0.186411
C	4.187975	0.042547	-0.119101
C	0.428311	-0.030503	0.518393
C	4.553895	1.222748	-0.627671
C	-1.624897	0.725664	1.488813
C	3.621227	2.134530	-1.363578
C	5.957469	1.727898	-0.491179
C	-1.936551	1.967946	0.660671
C	-2.510624	-0.357927	0.926855
C	-3.418161	0.144526	0.073330
C	-3.149713	1.567588	-0.144776
C	-2.371589	-1.758391	1.389883
C	-4.542431	-0.552993	-0.612210
C	-4.243175	-1.004695	-2.011891
C	-3.066621	-0.952058	-2.623872
H	2.397639	-0.472386	-1.241135
H	2.168536	0.027294	1.797064
H	3.848995	-1.593501	2.124388
H	2.714406	-2.927385	2.279384
H	4.024560	-3.023184	1.106683
H	0.961343	-2.378730	-1.010077
H	2.185864	-3.566582	-0.599164
H	0.854891	-3.265412	0.512753
H	4.934562	-0.539707	0.412604
H	-1.914551	0.886750	2.529474
H	3.967387	2.299812	-2.387149
H	3.596640	3.117868	-0.887267
H	2.598081	1.765000	-1.410277
H	6.594886	1.030700	0.052034
H	5.980065	2.687441	0.031495
H	6.407036	1.901831	-1.472215
H	-1.124970	2.251556	-0.011125
H	-2.157912	2.838397	1.278923
H	-1.471051	-2.217225	0.973106
H	-2.272624	-1.802298	2.475785
H	-3.218489	-2.373694	1.092562
H	-5.414306	0.107923	-0.642689
H	-4.864648	-1.420956	-0.029866
H	-5.094450	-1.417986	-2.544047
H	-2.952619	-1.315576	-3.636937
H	-2.177953	-0.556172	-2.149162

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	1.335657
O1	C12	1.428797
O2	C10	1.210356
O3	C18	1.216909
C4	C6	1.523658
C4	C7	1.509459
C4	C5	1.490300
C4	C8	1.508981
C5	C6	1.519235
C5	H23	1.086222
C5	C9	1.482499
C6	H24	1.083940
C6	C10	1.470425
C7	H25	1.089530
C7	H27	1.091726
C7	H26	1.091270
C8	H30	1.092091
C8	H29	1.091635
C8	H28	1.087925
C9	C11	1.336194
C9	H31	1.085874
C11	C14	1.497941
C11	C13	1.497590
C12	H32	1.092165
C12	C15	1.525192
C12	C16	1.508137
C13	H33	1.093089
C13	H34	1.092900
C13	H35	1.088835
C14	H37	1.092896
C14	H36	1.089709
C14	H38	1.093067
C15	H40	1.090377
C15	H39	1.091058
C15	C18	1.510230
C16	C19	1.481562
C16	C17	1.343349
C17	C18	1.464493
C17	C20	1.490128
C19	H42	1.091286
C19	H41	1.093252
C19	H43	1.088227
C20	H45	1.093759
C20	C21	1.500898
C20	H44	1.094488
C21	C22	1.327242
C21	H46	1.085665
C22	H48	1.082500
C22	H47	1.082332

Solvation input


CPCM Dielectric	-0.03839247Eh
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	-965.41576557	Eh
Nuclear Repulsion	1848.66635633	Eh
Electronic Energy	-2814.08212190	Eh
One Electron Energy	-4984.24382800	Eh
Two Electron Energy	2170.16170609	Eh
Potential Energy	-1926.41384404	Eh
Kinetic Energy	960.99807846	Eh
Virial Ratio	2.00459698
Dispersion correction	-0.024620054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.22607	-17.79819	1.42788
y	-8.98343	7.45291	-1.53052
z	-0.94317	3.25520	2.31203
μ [Debye]			7.92733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41576557	Eh
Final Single Point Energy	-965.44038563
CPCM Dielectric	-0.03839247	Eh
Nuclear Repulsion	1848.66635633	Eh
Dispersion correction	-0.024620054	Eh

Report data

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