Bioallethrin_CONF78_water

Title:	Bioallethrin_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454093
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_CONF78_water
O	-0.334021	0.129682	1.530373
O	0.109495	0.229830	-0.660765
O	-3.745877	2.532520	-0.693200
C	2.579789	-1.482364	0.384976
C	3.004769	-0.122632	-0.083148
C	1.859940	-0.246735	0.902355
C	3.409366	-2.228474	1.401366
C	1.903397	-2.400927	-0.602677
C	4.260701	0.517608	0.351223
C	0.485462	0.065608	0.477436
C	5.061943	1.288889	-0.391768
C	-1.723456	0.392364	1.328873
C	4.823245	1.649876	-1.826424
C	6.310216	1.878649	0.193140
C	-2.065998	1.815800	0.903863
C	-2.391523	-0.491814	0.307297
C	-3.211395	0.211598	-0.491722
C	-3.106227	1.634734	-0.175772
C	-2.211909	-1.963874	0.313030
C	-4.134061	-0.337465	-1.533682
C	-5.382332	-0.884589	-0.906631
C	-5.738120	-2.163160	-0.932683
H	2.687207	0.108209	-1.094105
H	2.077888	0.000495	1.935474
H	3.833967	-1.579045	2.165317
H	2.798028	-2.975695	1.910384
H	4.232549	-2.753346	0.912627
H	1.376343	-1.871952	-1.394069
H	2.651836	-3.036000	-1.080166
H	1.190227	-3.057806	-0.100055
H	4.550926	0.346592	1.383765
H	-2.156904	0.173597	2.307399
H	4.707517	2.731316	-1.932825
H	3.944937	1.178200	-2.261439
H	5.685376	1.372969	-2.437712
H	6.293467	2.970042	0.133101
H	7.194100	1.554565	-0.362283
H	6.447905	1.600767	1.237833
H	-1.207089	2.354136	0.497999
H	-2.460086	2.416229	1.724167
H	-2.273993	-2.378442	-0.692592
H	-1.263523	-2.267592	0.754690
H	-3.005013	-2.430721	0.903544
H	-3.632172	-1.122514	-2.104083
H	-4.393118	0.455020	-2.240531
H	-6.008419	-0.165222	-0.386955
H	-6.645314	-2.506989	-0.452588
H	-5.138266	-2.912212	-1.436879

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	1.335790
O1	C12	1.428332
O2	C10	1.209885
O3	C18	1.217745
C4	C6	1.520738
C4	C5	1.499540
C4	C8	1.508881
C4	C7	1.509280
C5	H23	1.084512
C5	C6	1.515669
C5	C9	1.475110
C6	H24	1.084416
C6	C10	1.472177
C7	H25	1.088883
C7	H27	1.091781
C7	H26	1.091409
C8	H30	1.092122
C8	H28	1.088073
C8	H29	1.091547
C9	H31	1.086103
C9	C11	1.337497
C11	C13	1.498508
C11	C14	1.499373
C12	C15	1.524513
C12	H32	1.092360
C12	C16	1.507217
C13	H35	1.092529
C13	H33	1.092807
C13	H34	1.087723
C14	H37	1.093058
C14	H36	1.093171
C14	H38	1.089752
C15	H39	1.091905
C15	H40	1.090284
C15	C18	1.510124
C16	C19	1.482988
C16	C17	1.343655
C17	C18	1.461575
C17	C20	1.496150
C19	H42	1.089378
C19	H43	1.093466
C19	H41	1.089494
C20	H44	1.092498
C20	C21	1.500239
C20	H45	1.093059
C21	C22	1.327406
C21	H46	1.086065
C22	H47	1.082456
C22	H48	1.084028

Solvation input


CPCM Dielectric	-0.03808367Eh
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	-965.41557203	Eh
Nuclear Repulsion	1808.94614418	Eh
Electronic Energy	-2774.36171621	Eh
One Electron Energy	-4904.46257993	Eh
Two Electron Energy	2130.10086372	Eh
Potential Energy	-1926.41674179	Eh
Kinetic Energy	961.00116976	Eh
Virial Ratio	2.00459355
Dispersion correction	-0.023321193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.86000	-18.26736	1.59264
y	-11.01899	8.97738	-2.04161
z	-1.66339	3.35455	1.69116
μ [Debye]			7.86097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41557203	Eh
Final Single Point Energy	-965.43889322
CPCM Dielectric	-0.03808367	Eh
Nuclear Repulsion	1808.94614418	Eh
Dispersion correction	-0.023321193	Eh

Report data

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