Bioallethrin_CONF315_water

Title:	Bioallethrin_CONF315_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454069
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_CONF315_water
O	-0.123557	0.339382	0.837192
O	0.251796	-0.191269	2.978627
O	-3.737764	2.115343	-1.321342
C	2.306466	-1.510520	0.330152
C	2.642677	-0.064149	0.116682
C	1.996770	-0.495687	1.419263
C	3.409101	-2.491458	0.647780
C	1.202304	-2.125599	-0.496014
C	4.029763	0.443425	0.155802
C	0.633963	-0.113133	1.831059
C	4.622514	1.214221	-0.761973
C	-1.472404	0.754341	1.086367
C	3.976009	1.692841	-2.025742
C	6.038508	1.672245	-0.578181
C	-1.826311	1.907359	0.158945
C	-2.440224	-0.349464	0.732036
C	-3.347117	0.058737	-0.170406
C	-3.070321	1.445728	-0.557265
C	-2.345194	-1.677905	1.382261
C	-4.466677	-0.710839	-0.792909
C	-4.036294	-1.258990	-2.122694
C	-4.513878	-0.860631	-3.294853
H	1.978779	0.443798	-0.573680
H	2.661269	-0.555204	2.274509
H	4.170191	-2.076849	1.307216
H	3.000700	-3.378960	1.134353
H	3.903968	-2.816305	-0.269633
H	1.636106	-2.621647	-1.366252
H	0.661330	-2.884196	0.073718
H	0.481275	-1.400754	-0.866824
H	4.613553	0.160958	1.027398
H	-1.586330	1.032331	2.135896
H	4.585433	1.419675	-2.890527
H	3.906535	2.783512	-2.033797
H	2.977040	1.294590	-2.189920
H	6.103378	2.763184	-0.601441
H	6.675823	1.309612	-1.388765
H	6.464049	1.329579	0.364713
H	-1.036088	2.098323	-0.570345
H	-2.008605	2.841019	0.691614
H	-2.331803	-1.574685	2.468616
H	-3.172787	-2.328840	1.107995
H	-1.418892	-2.184728	1.101214
H	-5.336165	-0.062149	-0.919117
H	-4.769877	-1.529309	-0.136605
H	-3.260108	-2.018167	-2.088986
H	-4.156693	-1.287034	-4.223385
H	-5.284202	-0.102029	-3.370034

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	1.329052
O1	C12	1.433062
O2	C10	1.212052
O3	C18	1.215598
C4	C6	1.520513
C4	C7	1.509613
C4	C5	1.500199
C4	C8	1.509982
C5	C6	1.516621
C5	H23	1.084145
C5	C9	1.477555
C6	C10	1.474166
C6	H24	1.084687
C7	H26	1.091423
C7	H25	1.089043
C7	H27	1.091818
C8	H28	1.091587
C8	H29	1.092116
C8	H30	1.087558
C9	H31	1.086406
C9	C11	1.337083
C11	C14	1.499535
C11	C13	1.498051
C12	H32	1.091682
C12	C15	1.521451
C12	C16	1.510169
C13	H33	1.092644
C13	H34	1.092911
C13	H35	1.087887
C14	H36	1.093113
C14	H38	1.089750
C14	H37	1.093032
C15	H40	1.090270
C15	H39	1.092146
C15	C18	1.507853
C16	C19	1.482086
C16	C17	1.342939
C17	C18	1.466295
C17	C20	1.494380
C19	H41	1.091330
C19	H43	1.092654
C19	H42	1.088048
C20	H45	1.092043
C20	C21	1.501342
C20	H44	1.092125
C21	H46	1.086255
C21	C22	1.326926
C22	H47	1.082392
C22	H48	1.083757

Solvation input


CPCM Dielectric	-0.03841514Eh
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	-965.41660214	Eh
Nuclear Repulsion	1817.18010922	Eh
Electronic Energy	-2782.59671136	Eh
One Electron Energy	-4920.15454566	Eh
Two Electron Energy	2137.55783430	Eh
Potential Energy	-1926.41497069	Eh
Kinetic Energy	960.99836855	Eh
Virial Ratio	2.00459755
Dispersion correction	-0.023461029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.04175	-16.68245	1.35931
y	-8.50144	7.16126	-1.34018
z	-8.73252	8.70780	-0.02473
μ [Debye]			4.85237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41660214	Eh
Final Single Point Energy	-965.44006317
CPCM Dielectric	-0.03841514	Eh
Nuclear Repulsion	1817.18010922	Eh
Dispersion correction	-0.023461029	Eh

Report data

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