Bioallethrin_S_CONF278_water

Title:	Bioallethrin_S_CONF278_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454275
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_CONF278_water
O	-0.114093	-0.423718	-1.515380
O	-0.068959	0.289528	0.604733
O	-3.676637	-2.202750	1.024974
C	2.496243	1.799811	-0.461896
C	2.885328	0.633482	0.377513
C	1.896557	0.427578	-0.753453
C	1.651212	2.891919	0.144367
C	3.457438	2.304725	-1.510295
C	4.234521	0.014771	0.303403
C	0.494059	0.109237	-0.451307
C	4.485643	-1.290642	0.433520
C	-1.488222	-0.804485	-1.426739
C	5.882161	-1.827911	0.361661
C	3.419263	-2.319701	0.650810
C	-1.796823	-1.970739	-0.493558
C	-2.415055	0.304845	-0.996845
C	-3.317036	-0.129081	-0.101845
C	-3.026408	-1.518683	0.257070
C	-2.309330	1.651207	-1.606997
C	-4.430441	0.627135	0.548323
C	-3.992987	1.138774	1.891200
C	-4.472953	0.714212	3.054314
H	2.423558	0.619782	1.362337
H	2.283772	-0.049993	-1.646158
H	2.300496	3.676145	0.538289
H	1.002863	3.350810	-0.604799
H	1.028780	2.545970	0.966194
H	4.167872	3.009500	-1.074073
H	4.027317	1.501211	-1.976591
H	2.916873	2.828459	-2.300580
H	5.073033	0.689830	0.154775
H	-1.731181	-1.070763	-2.457517
H	5.974487	-2.566582	-0.438875
H	6.616003	-1.042329	0.183224
H	6.153148	-2.341806	1.287476
H	2.423541	-1.894460	0.766641
H	3.389958	-3.025604	-0.184239
H	3.635754	-2.911777	1.544307
H	-0.991101	-2.182226	0.211600
H	-1.996658	-2.896749	-1.033888
H	-3.173088	2.273100	-1.378776
H	-2.209141	1.577626	-2.691658
H	-1.421751	2.176832	-1.243545
H	-4.731943	1.465475	-0.085555
H	-5.304068	-0.020070	0.661413
H	-3.208235	1.890835	1.876353
H	-4.108476	1.109015	3.994913
H	-5.248965	-0.041326	3.108036

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	1.428661
O1	C10	1.336466
O2	C10	1.210254
O3	C18	1.216726
C4	C6	1.525665
C4	C7	1.508089
C4	C8	1.509296
C4	C5	1.488730
C5	C6	1.516294
C5	H23	1.087795
C5	C9	1.486142
C6	H24	1.083943
C6	C10	1.469569
C7	H26	1.091873
C7	H25	1.091675
C7	H27	1.087429
C8	H28	1.091656
C8	H29	1.089876
C8	H30	1.091356
C9	C11	1.335700
C9	H31	1.086691
C11	C13	1.498027
C11	C14	1.497780
C12	C15	1.525192
C12	H32	1.091987
C12	C16	1.508125
C13	H35	1.093003
C13	H34	1.089726
C13	H33	1.093168
C14	H38	1.093508
C14	H36	1.088903
C14	H37	1.093830
C15	H40	1.090589
C15	C18	1.509860
C15	H39	1.091404
C16	C19	1.481943
C16	C17	1.342716
C17	C18	1.464335
C17	C20	1.494741
C19	H43	1.093698
C19	H42	1.091761
C19	H41	1.088537
C20	H44	1.093398
C20	C21	1.502151
C20	H45	1.093109
C21	H46	1.087038
C21	C22	1.327951
C22	H47	1.083254
C22	H48	1.084398

Solvation input


CPCM Dielectric	-0.03945788Eh
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	-965.41509009	Eh
Nuclear Repulsion	1841.92830982	Eh
Electronic Energy	-2807.34339991	Eh
One Electron Energy	-4970.75506778	Eh
Two Electron Energy	2163.41166787	Eh
Potential Energy	-1926.40672527	Eh
Kinetic Energy	960.99163517	Eh
Virial Ratio	2.00460301
Dispersion correction	-0.024268746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.91580	-16.24389	1.67191
y	7.73994	-6.50619	1.23375
z	-0.75360	-1.71623	-2.46982
μ [Debye]			8.20393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41509009	Eh
Final Single Point Energy	-965.43935884
CPCM Dielectric	-0.03945788	Eh
Nuclear Repulsion	1841.92830982	Eh
Dispersion correction	-0.024268746	Eh

Report data

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