Bioallethrin_S_CONF249_water

Title:	Bioallethrin_S_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454273
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_CONF249_water
O	-0.563697	-0.070556	-0.371744
O	0.597082	-1.972181	-0.512288
O	-4.641738	-1.481152	1.223519
C	2.640825	-0.336161	1.237696
C	3.107572	-0.375710	-0.182861
C	1.694468	0.065130	0.113879
C	2.453050	-1.633627	1.982612
C	3.118194	0.790484	2.119590
C	4.071263	0.614260	-0.726810
C	0.560314	-0.783493	-0.284704
C	5.390676	0.422596	-0.800628
C	-1.758124	-0.754315	-0.764083
C	6.297951	1.457640	-1.391390
C	6.070348	-0.817007	-0.306774
C	-2.381372	-1.588582	0.348337
C	-2.781808	0.300518	-1.085018
C	-3.927847	0.107115	-0.414175
C	-3.781550	-1.040086	0.485736
C	-2.470039	1.383546	-2.046673
C	-5.166608	0.930852	-0.471652
C	-5.126820	2.158207	0.392607
C	-4.090409	2.594301	1.097955
H	3.185376	-1.377937	-0.595382
H	1.501268	1.130247	0.045419
H	1.637265	-1.560939	2.704550
H	2.253617	-2.480767	1.330666
H	3.362607	-1.862836	2.541074
H	4.115060	0.568664	2.505981
H	3.172356	1.742024	1.592592
H	2.452222	0.919620	2.974182
H	3.662239	1.553063	-1.088912
H	-1.555865	-1.352595	-1.657240
H	7.054802	1.774551	-0.669722
H	6.840638	1.056425	-2.251224
H	5.752715	2.341865	-1.720525
H	6.597680	-1.322276	-1.120060
H	6.828123	-0.563993	0.438716
H	5.386096	-1.533378	0.145369
H	-1.852402	-1.463667	1.296264
H	-2.402795	-2.655557	0.126182
H	-1.970994	0.988077	-2.931826
H	-1.787978	2.107516	-1.597346
H	-3.361649	1.922025	-2.360748
H	-5.369448	1.239668	-1.501115
H	-6.028833	0.324944	-0.179723
H	-6.051518	2.725850	0.412544
H	-4.163033	3.500392	1.684478
H	-3.138978	2.077258	1.123085

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	1.333887
O1	C12	1.431123
O2	C10	1.210837
O3	C18	1.216054
C4	C6	1.523020
C4	C7	1.507839
C4	C5	1.495794
C4	C8	1.508293
C5	C6	1.509721
C5	H23	1.086594
C5	C9	1.484797
C6	H24	1.084660
C6	C10	1.471508
C7	H27	1.091655
C7	H25	1.091780
C7	H26	1.087407
C8	H29	1.089077
C8	H30	1.091111
C8	H28	1.091899
C9	H31	1.086172
C9	C11	1.335303
C11	C13	1.497820
C11	C14	1.497485
C12	H32	1.093882
C12	C16	1.504527
C12	C15	1.523784
C13	H35	1.089709
C13	H34	1.093068
C13	H33	1.092731
C14	H37	1.092700
C14	H38	1.088954
C14	H36	1.093074
C15	H40	1.090068
C15	H39	1.092693
C15	C18	1.510041
C16	C17	1.341954
C16	C19	1.481530
C17	C18	1.465371
C17	C20	1.488749
C19	H42	1.091437
C19	H41	1.090384
C19	H43	1.087921
C20	H45	1.093517
C20	C21	1.501641
C20	H44	1.093757
C21	H46	1.085211
C21	C22	1.327344
C22	H47	1.081797
C22	H48	1.083137

Solvation input


CPCM Dielectric	-0.03683586Eh
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	-965.41875987	Eh
Nuclear Repulsion	1786.82211705	Eh
Electronic Energy	-2752.24087691	Eh
One Electron Energy	-4859.89101369	Eh
Two Electron Energy	2107.65013678	Eh
Potential Energy	-1926.43982363	Eh
Kinetic Energy	961.02106377	Eh
Virial Ratio	2.00457607
Dispersion correction	-0.023014140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.46132	-22.82860	1.63272
y	9.50525	-7.64357	1.86168
z	1.31056	-2.53046	-1.21991
μ [Debye]			7.01638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41875987	Eh
Final Single Point Energy	-965.44177401
CPCM Dielectric	-0.03683586	Eh
Nuclear Repulsion	1786.82211705	Eh
Dispersion correction	-0.023014140	Eh

Report data

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