Bioallethrin_S_CONF202_octanol

Title:	Bioallethrin_S_CONF202_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454178
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_S_CONF202_octanol
O	-0.522189	0.035677	-0.366627
O	0.666510	-1.451738	-1.532510
O	-4.534372	-2.035000	0.392904
C	2.678337	-1.016339	0.854222
C	3.159027	-0.255282	-0.344151
C	1.732876	-0.077808	0.118481
C	2.520899	-2.512623	0.746415
C	3.109645	-0.561615	2.226307
C	4.095596	0.890015	-0.229549
C	0.612130	-0.587214	-0.690382
C	5.404002	0.844744	-0.494749
C	-1.720170	-0.356120	-1.042687
C	6.264080	2.064942	-0.364056
C	6.121979	-0.394307	-0.933403
C	-2.317429	-1.656654	-0.518403
C	-2.748444	0.700222	-0.740880
C	-3.864826	0.178384	-0.210607
C	-3.700674	-1.271103	-0.044842
C	-2.465873	2.126017	-1.033707
C	-5.094963	0.913269	0.220277
C	-4.887889	1.568414	1.554356
C	-4.923521	2.878774	1.762050
H	3.267687	-0.862967	-1.238042
H	1.514929	0.844605	0.646553
H	3.436108	-2.999173	1.090409
H	1.704545	-2.872557	1.376649
H	2.337256	-2.854117	-0.269989
H	4.107133	-0.941574	2.457921
H	3.140734	0.523590	2.320463
H	2.426602	-0.940363	2.989412
H	3.671476	1.834486	0.099853
H	-1.534051	-0.396180	-2.120035
H	6.743659	2.311745	-1.315251
H	5.696224	2.936974	-0.039348
H	7.072276	1.902188	0.354119
H	6.597292	-0.245922	-1.906735
H	6.926362	-0.637359	-0.234012
H	5.475726	-1.267704	-1.006140
H	-1.745782	-2.063180	0.319350
H	-2.375379	-2.436616	-1.278530
H	-3.377189	2.715237	-1.124113
H	-1.891848	2.233066	-1.955430
H	-1.868217	2.569784	-0.233148
H	-5.368060	1.664575	-0.524073
H	-5.929468	0.209278	0.282134
H	-4.679964	0.900632	2.385572
H	-4.756687	3.299096	2.745975
H	-5.124086	3.580742	0.960439

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	1.333975
O1	C12	1.430287
O2	C10	1.208114
O3	C18	1.212523
C4	C8	1.508449
C4	C7	1.508401
C4	C6	1.521858
C4	C5	1.498789
C5	C9	1.483914
C5	C6	1.509779
C5	H23	1.086338
C6	H24	1.084992
C6	C10	1.473033
C7	H27	1.087851
C7	H26	1.092328
C7	H25	1.092094
C8	H28	1.092244
C8	H30	1.091937
C8	H29	1.089726
C9	H31	1.086466
C9	C11	1.335779
C11	C14	1.497717
C11	C13	1.498565
C12	C16	1.504757
C12	H32	1.094040
C12	C15	1.524133
C13	H33	1.093471
C13	H34	1.090108
C13	H35	1.093364
C14	H36	1.093305
C14	H37	1.093277
C14	H38	1.088924
C15	H40	1.090638
C15	C18	1.512044
C15	H39	1.092645
C16	C19	1.482729
C16	C17	1.341571
C17	C18	1.468140
C17	C20	1.496313
C19	H43	1.093168
C19	H42	1.091118
C19	H41	1.088968
C20	C21	1.500620
C20	H44	1.092291
C20	H45	1.093539
C21	H46	1.086317
C21	C22	1.327196
C22	H48	1.084235
C22	H47	1.082872

Solvation input


CPCM Dielectric	-0.02891940Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42968250	Eh
Nuclear Repulsion	1772.80818500	Eh
Electronic Energy	-2738.23786750	Eh
One Electron Energy	-4831.80155215	Eh
Two Electron Energy	2093.56368465	Eh
Potential Energy	-1926.42822600	Eh
Kinetic Energy	960.99854350	Eh
Virial Ratio	2.00461097
Dispersion correction	-0.022331976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.57126	-22.01676	1.55450
y	8.75477	-6.82992	1.92484
z	5.21346	-5.25095	-0.03750
μ [Debye]			6.28955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4296825	Eh
Final Single Point Energy	-965.45201448
CPCM Dielectric	-0.0289194	Eh
Nuclear Repulsion	1772.808185	Eh
Dispersion correction	-0.022331976	Eh

Report data

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