Bioallethrin_S_CONF246_water

Title:	Bioallethrin_S_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454272
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_CONF246_water
O	-0.169545	-0.197396	-1.285658
O	0.207388	0.072456	0.903273
O	-3.683713	-2.203791	1.204957
C	2.649333	1.720025	-0.286440
C	3.106591	0.448080	0.337742
C	1.978189	0.406257	-0.674302
C	1.916024	2.729498	0.561869
C	3.484358	2.353287	-1.372377
C	4.417427	-0.175058	0.020828
C	0.610678	0.085639	-0.237645
C	4.692207	-1.474719	0.158999
C	-1.552864	-0.487804	-1.081284
C	6.053152	-2.021887	-0.143432
C	3.685709	-2.482924	0.619825
C	-1.872830	-1.793151	-0.360763
C	-2.310716	0.574306	-0.327916
C	-3.162588	0.034327	0.557958
C	-3.007464	-1.420322	0.564093
C	-2.139876	2.010823	-0.654059
C	-4.173749	0.729997	1.401422
C	-5.541461	0.804903	0.787669
C	-5.876555	0.422521	-0.438401
H	2.769676	0.307839	1.361913
H	2.228126	0.048096	-1.666388
H	2.630464	3.443258	0.976611
H	1.196762	3.295712	-0.033380
H	1.385148	2.282010	1.399434
H	3.963022	1.617329	-2.018081
H	2.865614	2.992615	-2.004216
H	4.268223	2.977883	-0.939163
H	5.208423	0.486891	-0.319866
H	-1.945028	-0.518029	-2.100393
H	6.002725	-2.791790	-0.917567
H	6.742028	-1.247996	-0.481450
H	6.487559	-2.500222	0.738045
H	4.025653	-2.976501	1.533778
H	2.704066	-2.054774	0.816224
H	3.563709	-3.272190	-0.126463
H	-1.034167	-2.171055	0.226965
H	-2.171195	-2.589392	-1.042898
H	-1.974568	2.154923	-1.722343
H	-1.267398	2.420562	-0.138125
H	-3.005056	2.600032	-0.355645
H	-4.255674	0.226594	2.369347
H	-3.839953	1.744423	1.636123
H	-6.305338	1.224722	1.434663
H	-6.895048	0.521325	-0.790639
H	-5.164231	-0.007181	-1.132769

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	1.336858
O1	C12	1.428173
O2	C10	1.210170
O3	C18	1.217310
C4	C5	1.488802
C4	C7	1.508776
C4	C8	1.509154
C4	C6	1.525404
C5	H23	1.087247
C5	C6	1.516335
C5	C9	1.485606
C6	H24	1.083966
C6	C10	1.470902
C7	H26	1.091905
C7	H25	1.091737
C7	H27	1.087929
C8	H30	1.091897
C8	H28	1.089811
C8	H29	1.091240
C9	C11	1.335558
C9	H31	1.086243
C11	C14	1.497290
C11	C13	1.497674
C12	C15	1.524946
C12	H32	1.092378
C12	C16	1.506645
C13	H33	1.092968
C13	H34	1.089823
C13	H35	1.092939
C14	H36	1.092927
C14	H37	1.088810
C14	H38	1.093056
C15	H40	1.090105
C15	C18	1.510548
C15	H39	1.091600
C16	C19	1.482949
C16	C17	1.342399
C17	C18	1.462910
C17	C20	1.489240
C19	H43	1.088464
C19	H41	1.090561
C19	H42	1.093294
C20	H44	1.094077
C20	H45	1.093419
C20	C21	1.500980
C21	H46	1.085522
C21	C22	1.327310
C22	H47	1.082202
C22	H48	1.083603

Solvation input


CPCM Dielectric	-0.03887127Eh
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	-965.41480789	Eh
Nuclear Repulsion	1830.89415463	Eh
Electronic Energy	-2796.30896253	Eh
One Electron Energy	-4948.41036302	Eh
Two Electron Energy	2152.10140049	Eh
Potential Energy	-1926.41868057	Eh
Kinetic Energy	961.00387268	Eh
Virial Ratio	2.00458992
Dispersion correction	-0.024348956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.36924	-15.72866	1.64058
y	7.62297	-5.90697	1.71600
z	-3.32572	1.39237	-1.93336
μ [Debye]			7.78224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41480789	Eh
Final Single Point Energy	-965.43915685
CPCM Dielectric	-0.03887127	Eh
Nuclear Repulsion	1830.89415463	Eh
Dispersion correction	-0.024348956	Eh

Report data

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