Bioallethrin_CONF100_water

Title:	Bioallethrin_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454011
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_CONF100_water
O	-0.606837	0.201457	0.800436
O	0.456447	-1.759260	1.024612
O	-5.025151	1.350590	1.089783
C	2.898042	0.178478	1.526779
C	2.978273	-0.406885	0.149801
C	1.692855	0.248017	0.600484
C	3.587203	1.492277	1.800506
C	2.905463	-0.753648	2.712226
C	3.763000	0.230714	-0.934152
C	0.486355	-0.564971	0.830744
C	4.915511	-0.228904	-1.429706
C	-1.896660	-0.382322	1.021365
C	5.601495	-1.469662	-0.946114
C	5.621583	0.491410	-2.537833
C	-2.798952	0.623510	1.721828
C	-2.579212	-0.668284	-0.293509
C	-3.782451	-0.077573	-0.369256
C	-4.017223	0.718932	0.837372
C	-1.939460	-1.522715	-1.321257
C	-4.756409	-0.128325	-1.494441
C	-4.477959	0.853698	-2.595945
C	-3.430950	1.664568	-2.686616
H	2.944039	-1.492001	0.128970
H	1.493452	1.235016	0.197207
H	4.647352	1.328418	2.004177
H	3.514008	2.188608	0.965860
H	3.153729	1.977901	2.676597
H	2.319541	-0.345676	3.538228
H	2.521400	-1.744739	2.482040
H	3.929790	-0.878133	3.068446
H	3.359875	1.150476	-1.348466
H	-1.794605	-1.301922	1.601117
H	5.690528	-2.202375	-1.752266
H	5.095489	-1.950495	-0.110861
H	6.621170	-1.240463	-0.626922
H	5.751881	-0.158010	-3.407303
H	6.624422	0.797001	-2.228768
H	5.081357	1.381452	-2.859806
H	-2.327220	1.605883	1.793880
H	-3.073676	0.319962	2.732257
H	-2.597204	-1.703019	-2.169028
H	-1.029527	-1.053536	-1.702824
H	-1.646154	-2.485157	-0.898715
H	-5.766804	0.050553	-1.115706
H	-4.787321	-1.133098	-1.926222
H	-5.224254	0.869307	-3.384218
H	-3.320092	2.332513	-3.530880
H	-2.650406	1.699321	-1.935915

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	1.335440
O1	C12	1.432917
O2	C10	1.210291
O3	C18	1.215986
C4	C6	1.521622
C4	C7	1.508621
C4	C8	1.508045
C4	C5	1.498384
C5	H23	1.085856
C5	C6	1.511394
C5	C9	1.482324
C6	H24	1.084694
C6	C10	1.472960
C7	H26	1.089435
C7	H25	1.091901
C7	H27	1.091451
C8	H30	1.091620
C8	H28	1.091799
C8	H29	1.087544
C9	H31	1.086337
C9	C11	1.336078
C11	C13	1.497971
C11	C14	1.498444
C12	H32	1.091875
C12	C16	1.508822
C12	C15	1.521998
C13	H35	1.092773
C13	H33	1.093012
C13	H34	1.088527
C14	H36	1.093024
C14	H38	1.089810
C14	H37	1.092974
C15	H40	1.090221
C15	H39	1.092144
C15	C18	1.508493
C16	C17	1.342558
C16	C19	1.481756
C17	C20	1.489030
C17	C18	1.464749
C19	H42	1.092566
C19	H43	1.091267
C19	H41	1.088050
C20	H44	1.093771
C20	H45	1.094056
C20	C21	1.501737
C21	C22	1.327388
C21	H46	1.085622
C22	H47	1.082230
C22	H48	1.083517

Solvation input


CPCM Dielectric	-0.03562169Eh
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	-965.41824099	Eh
Nuclear Repulsion	1790.25651790	Eh
Electronic Energy	-2755.67475889	Eh
One Electron Energy	-4866.70010342	Eh
Two Electron Energy	2111.02534453	Eh
Potential Energy	-1926.41742091	Eh
Kinetic Energy	960.99917991	Eh
Virial Ratio	2.00459840
Dispersion correction	-0.022798492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.42740	-24.45573	1.97167
y	-0.66915	0.21114	-0.45801
z	-7.10809	6.39598	-0.71210
μ [Debye]			5.45412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41824099	Eh
Final Single Point Energy	-965.44103948
CPCM Dielectric	-0.03562169	Eh
Nuclear Repulsion	1790.2565179	Eh
Dispersion correction	-0.022798492	Eh

Report data

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