Bioallethrin_S_CONF345_water

Title:	Bioallethrin_S_CONF345_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454287
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_CONF345_water
O	-0.100269	-0.249344	-0.607394
O	0.067963	0.764145	-2.595935
O	-3.779150	-2.295343	1.310189
C	2.506450	1.329798	-0.019319
C	2.760908	-0.139998	-0.175387
C	2.001088	0.597003	-1.253860
C	1.554971	1.794049	1.055808
C	3.642247	2.294314	-0.256797
C	4.105798	-0.678920	-0.496600
C	0.573527	0.389455	-1.560081
C	4.913003	-1.305698	0.363811
C	-1.500098	-0.503162	-0.766592
C	6.245828	-1.836152	-0.069460
C	4.580807	-1.534868	1.806010
C	-1.866189	-1.824481	-0.108164
C	-2.327679	0.534089	-0.048424
C	-3.213830	-0.032344	0.786776
C	-3.062721	-1.489458	0.747824
C	-2.176385	1.977336	-0.349199
C	-4.270669	0.637969	1.595049
C	-5.552511	0.883703	0.853328
C	-5.779473	0.646669	-0.432889
H	2.153742	-0.764423	0.471937
H	2.564205	0.820420	-2.154029
H	0.809852	1.049262	1.324827
H	2.119462	2.026515	1.960884
H	1.034058	2.705187	0.754693
H	4.254387	2.387926	0.642547
H	4.295878	1.983203	-1.071032
H	3.258741	3.286795	-0.500055
H	4.450382	-0.546835	-1.518347
H	-1.757677	-0.505904	-1.827761
H	7.055193	-1.378728	0.505226
H	6.314744	-2.912808	0.106429
H	6.437478	-1.654954	-1.126867
H	5.364357	-1.122420	2.446502
H	3.636450	-1.087357	2.110555
H	4.534982	-2.603960	2.029235
H	-1.060109	-2.186155	0.534964
H	-2.095987	-2.614484	-0.822599
H	-2.895547	2.586752	0.194053
H	-2.312214	2.158581	-1.417181
H	-1.175135	2.332021	-0.094399
H	-4.492146	0.038808	2.482928
H	-3.905186	1.593678	1.981712
H	-6.349572	1.304041	1.458715
H	-6.742292	0.868020	-0.874745
H	-5.028599	0.229566	-1.093339

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	C12	1.431534
O1	C10	1.330292
O2	C10	1.212015
O3	C18	1.216131
C4	C5	1.499802
C4	C7	1.508887
C4	C6	1.521996
C4	C8	1.508881
C5	C6	1.511159
C5	H23	1.085166
C5	C9	1.484030
C6	H24	1.085044
C6	C10	1.474713
C7	H25	1.087328
C7	H26	1.091720
C7	H27	1.091876
C8	H30	1.091453
C8	H29	1.089496
C8	H28	1.091924
C9	H31	1.086348
C9	C11	1.335941
C11	C13	1.498508
C11	C14	1.497602
C12	C16	1.508822
C12	C15	1.520998
C12	H32	1.091986
C13	H35	1.089804
C13	H34	1.093103
C13	H33	1.092965
C14	H36	1.092838
C14	H37	1.088496
C14	H38	1.093109
C15	C18	1.508855
C15	H39	1.092788
C15	H40	1.089646
C16	C19	1.481998
C16	C17	1.343007
C17	C18	1.465446
C17	C20	1.489810
C19	H43	1.092349
C19	H42	1.091735
C19	H41	1.087982
C20	H45	1.093831
C20	C21	1.501218
C20	H44	1.093789
C21	H46	1.085580
C21	C22	1.327423
C22	H47	1.082245
C22	H48	1.083504

Solvation input


CPCM Dielectric	-0.03807152Eh
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	-965.41591872	Eh
Nuclear Repulsion	1814.37710399	Eh
Electronic Energy	-2779.79302271	Eh
One Electron Energy	-4914.46836570	Eh
Two Electron Energy	2134.67534299	Eh
Potential Energy	-1926.40882076	Eh
Kinetic Energy	960.99290204	Eh
Virial Ratio	2.00460255
Dispersion correction	-0.024187693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.36503	-17.63654	1.72849
y	7.43505	-6.09899	1.33607
z	6.36973	-5.70054	0.66919
μ [Debye]			5.80764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41591872	Eh
Final Single Point Energy	-965.44010641
CPCM Dielectric	-0.03807152	Eh
Nuclear Repulsion	1814.37710399	Eh
Dispersion correction	-0.024187693	Eh

Report data

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