Bioallethrin_CONF231_water

Title:	Bioallethrin_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454049
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_CONF231_water
O	-0.130716	0.263555	1.200236
O	0.198371	-0.165721	-0.969892
O	-3.683766	2.223434	-1.284165
C	2.662866	-1.742653	0.246704
C	3.108428	-0.493550	-0.430490
C	1.994806	-0.414846	0.592321
C	3.520863	-2.329189	1.341104
C	1.916360	-2.787473	-0.544945
C	4.419719	0.141960	-0.138042
C	0.624332	-0.104913	0.161633
C	4.629665	1.458950	-0.070364
C	-1.511035	0.561345	0.998219
C	3.549600	2.476995	-0.269344
C	5.986428	2.020034	0.225612
C	-1.821762	1.839378	0.227259
C	-2.292156	-0.518190	0.297428
C	-3.166164	0.001747	-0.579442
C	-2.996119	1.451872	-0.639939
C	-2.126479	-1.951222	0.646249
C	-4.210722	-0.720094	-1.358234
C	-5.533837	-0.834209	-0.657631
C	-5.806225	-0.443909	0.581670
H	2.764120	-0.393185	-1.457466
H	2.261576	-0.016257	1.564483
H	2.916739	-2.938217	2.015635
H	4.292883	-2.974497	0.917061
H	4.016697	-1.565556	1.940030
H	2.623682	-3.519196	-0.940025
H	1.207999	-3.326399	0.087507
H	1.370626	-2.377293	-1.391820
H	5.264373	-0.524980	0.011221
H	-1.893898	0.640153	2.018524
H	2.599200	2.045456	-0.577263
H	3.846157	3.206004	-1.027286
H	3.379413	3.043179	0.650286
H	6.726248	1.239116	0.399594
H	5.957210	2.662464	1.109332
H	6.340327	2.645660	-0.597630
H	-0.993473	2.158633	-0.408730
H	-2.071306	2.678649	0.876318
H	-3.081789	-2.474283	0.633386
H	-1.476740	-2.445852	-0.079318
H	-1.675346	-2.081698	1.628646
H	-3.864353	-1.725525	-1.614097
H	-4.369271	-0.220369	-2.318425
H	-6.321305	-1.290974	-1.249207
H	-6.795627	-0.576664	0.999777
H	-5.067284	0.019639	1.224535

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	1.426454
O1	C10	1.335875
O2	C10	1.210574
O3	C18	1.217864
C4	C7	1.509270
C4	C6	1.526049
C4	C5	1.489085
C4	C8	1.508519
C5	H23	1.087796
C5	C6	1.514097
C5	C9	1.486231
C6	H24	1.084038
C6	C10	1.469609
C7	H27	1.089816
C7	H26	1.091902
C7	H25	1.091271
C8	H29	1.091885
C8	H28	1.091701
C8	H30	1.087782
C9	C11	1.335335
C9	H31	1.086521
C11	C14	1.497739
C11	C13	1.497514
C12	C15	1.524565
C12	H32	1.092619
C12	C16	1.505541
C13	H34	1.092646
C13	H33	1.088256
C13	H35	1.093274
C14	H37	1.092946
C14	H36	1.089696
C14	H38	1.092877
C15	H40	1.089920
C15	C18	1.510400
C15	H39	1.092002
C16	C19	1.484151
C16	C17	1.342805
C17	C18	1.461314
C17	C20	1.489521
C19	H41	1.089209
C19	H43	1.088875
C19	H42	1.092368
C20	H44	1.093768
C20	C21	1.501499
C20	H45	1.093997
C21	H46	1.085681
C21	C22	1.327553
C22	H47	1.082291
C22	H48	1.083599

Solvation input


CPCM Dielectric	-0.03826626Eh
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	-965.41402089	Eh
Nuclear Repulsion	1835.81847301	Eh
Electronic Energy	-2801.23249391	Eh
One Electron Energy	-4958.19178523	Eh
Two Electron Energy	2156.95929132	Eh
Potential Energy	-1926.42873812	Eh
Kinetic Energy	961.01471723	Eh
Virial Ratio	2.00457777
Dispersion correction	-0.024695503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.14379	-15.46592	1.67787
y	-7.59871	5.96407	-1.63464
z	4.51808	-2.51579	2.00228
μ [Debye]			7.83288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41402089	Eh
Final Single Point Energy	-965.4387164
CPCM Dielectric	-0.03826626	Eh
Nuclear Repulsion	1835.81847301	Eh
Dispersion correction	-0.024695503	Eh

Report data

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