Bioallethrin_CONF192_water

Title:	Bioallethrin_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454035
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_CONF192_water
O	-0.254610	-0.053738	0.961344
O	0.634793	-1.993530	0.271243
O	-4.779095	1.041129	1.036627
C	3.092876	-0.952846	1.962297
C	3.340615	-0.768174	0.507407
C	2.044024	-0.250281	1.108147
C	3.804288	-0.060382	2.949953
C	2.847307	-2.343378	2.493221
C	4.346482	0.184157	-0.029057
C	0.770658	-0.882175	0.733008
C	4.280340	0.752726	-1.235959
C	-1.577993	-0.447329	0.593311
C	3.146838	0.528562	-2.187788
C	5.351621	1.676965	-1.726434
C	-2.595111	0.122511	1.570491
C	-1.961840	0.131533	-0.746763
C	-3.156353	0.743605	-0.691313
C	-3.672566	0.686330	0.678915
C	-1.104327	-0.067375	-1.938500
C	-3.959100	1.322687	-1.812088
C	-4.809830	0.257711	-2.439180
C	-6.134645	0.217150	-2.385208
H	3.204116	-1.669948	-0.084330
H	1.983357	0.820568	1.262418
H	3.923402	0.959679	2.584829
H	3.248326	-0.011658	3.887741
H	4.797820	-0.453241	3.175449
H	2.424365	-3.018598	1.752369
H	3.793527	-2.776601	2.823420
H	2.177958	-2.322300	3.355055
H	5.203539	0.404930	0.600576
H	-1.646897	-1.536574	0.553014
H	2.406399	-0.179553	-1.819268
H	3.516268	0.158248	-3.147360
H	2.633190	1.470000	-2.400538
H	5.806697	1.296009	-2.644232
H	6.143216	1.817595	-0.990891
H	4.939023	2.658706	-1.972520
H	-2.164076	0.940794	2.153248
H	-2.989770	-0.611705	2.272184
H	-1.519466	0.405683	-2.825616
H	-0.103307	0.339398	-1.778796
H	-0.981742	-1.132700	-2.145326
H	-3.292713	1.753348	-2.563245
H	-4.587518	2.133608	-1.439714
H	-4.270322	-0.535238	-2.948583
H	-6.692598	-0.581869	-2.854970
H	-6.710153	0.987775	-1.887673

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	1.428882
O1	C10	1.337767
O2	C10	1.211114
O3	C18	1.215832
C4	C8	1.508563
C4	C7	1.509325
C4	C5	1.487341
C4	C6	1.524224
C5	H23	1.087189
C5	C6	1.519951
C5	C9	1.485428
C6	H24	1.083604
C6	C10	1.470197
C7	H26	1.091290
C7	H27	1.091921
C7	H25	1.089967
C8	H29	1.091809
C8	H30	1.091435
C8	H28	1.087963
C9	H31	1.086152
C9	C11	1.335761
C11	C14	1.497473
C11	C13	1.497015
C12	H32	1.092166
C12	C15	1.521226
C12	C16	1.509377
C13	H34	1.092881
C13	H35	1.093345
C13	H33	1.088799
C14	H37	1.089689
C14	H38	1.092983
C14	H36	1.092966
C15	H40	1.089588
C15	C18	1.507882
C15	H39	1.093153
C16	C19	1.481597
C16	C17	1.343342
C17	C18	1.465360
C17	C20	1.495284
C19	H43	1.092118
C19	H42	1.092250
C19	H41	1.087704
C20	H44	1.092601
C20	C21	1.500387
C20	H45	1.091405
C21	C22	1.326534
C21	H46	1.085969
C22	H48	1.082873
C22	H47	1.081859

Solvation input


CPCM Dielectric	-0.03587134Eh
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	-965.41714210	Eh
Nuclear Repulsion	1799.00677714	Eh
Electronic Energy	-2764.42391924	Eh
One Electron Energy	-4884.03781323	Eh
Two Electron Energy	2119.61389399	Eh
Potential Energy	-1926.42104226	Eh
Kinetic Energy	961.00390016	Eh
Virial Ratio	2.00459232
Dispersion correction	-0.023239141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.88704	-17.59009	2.29695
y	1.58671	-1.18557	0.40114
z	-6.44895	5.73941	-0.70954
μ [Debye]			6.19508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4171421	Eh
Final Single Point Energy	-965.44038124
CPCM Dielectric	-0.03587134	Eh
Nuclear Repulsion	1799.00677714	Eh
Dispersion correction	-0.023239141	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License