Bioallethrin_CONF201_water

Title:	Bioallethrin_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454037
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_CONF201_water
O	-0.468845	0.014491	0.261994
O	0.716398	1.542347	1.379738
O	-4.547606	1.989735	-0.395222
C	2.700541	1.135854	-1.027023
C	3.204564	0.367646	0.156089
C	1.767531	0.184717	-0.293360
C	3.105920	0.711131	-2.417089
C	2.538039	2.630300	-0.897273
C	4.131573	-0.776146	0.025724
C	0.659228	0.668620	0.543260
C	5.291393	-0.937054	0.671013
C	-1.654125	0.390117	0.971403
C	5.867962	0.042995	1.646317
C	6.125299	-2.163294	0.450798
C	-2.294154	1.668452	0.444270
C	-2.671363	-0.690840	0.727244
C	-3.819530	-0.197517	0.237271
C	-3.684545	1.247564	0.032488
C	-2.353934	-2.103320	1.043262
C	-5.054748	-0.962361	-0.120142
C	-4.897536	-1.647598	-1.445743
C	-4.939655	-2.962966	-1.619149
H	3.316967	0.967610	1.053005
H	1.552465	-0.733880	-0.828204
H	3.137057	-0.370347	-2.539369
H	2.405088	1.106623	-3.154401
H	4.095343	1.103430	-2.659086
H	1.702459	2.990148	-1.500993
H	2.383688	2.961012	0.126993
H	3.440840	3.123031	-1.262976
H	3.825281	-1.557742	-0.663780
H	-1.434581	0.452057	2.040993
H	5.999760	-0.419318	2.628062
H	5.264691	0.938838	1.778852
H	6.862187	0.360494	1.321778
H	6.287382	-2.700400	1.388913
H	7.116436	-1.900752	0.072089
H	5.665907	-2.852647	-0.257066
H	-1.762776	2.065965	-0.423440
H	-2.338136	2.462652	1.189963
H	-1.721624	-2.536354	0.263694
H	-1.797411	-2.177743	1.979216
H	-3.248422	-2.719018	1.120200
H	-5.903507	-0.274481	-0.160799
H	-5.279986	-1.699303	0.653637
H	-4.724288	-0.999884	-2.299994
H	-4.811229	-3.408101	-2.597552
H	-5.106228	-3.642175	-0.790963

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	1.333996
O1	C12	1.431518
O2	C10	1.210935
O3	C18	1.215988
C4	C5	1.497978
C4	C8	1.508844
C4	C7	1.508975
C4	C6	1.520997
C5	H23	1.084919
C5	C6	1.516750
C5	C9	1.478040
C6	H24	1.084496
C6	C10	1.470521
C7	H27	1.091521
C7	H26	1.091425
C7	H25	1.088814
C8	H29	1.087343
C8	H28	1.091862
C8	H30	1.091592
C9	H31	1.086335
C9	C11	1.336964
C11	C13	1.498047
C11	C14	1.499186
C12	C15	1.523695
C12	H32	1.093645
C12	C16	1.504279
C13	H35	1.092984
C13	H33	1.093127
C13	H34	1.088134
C14	H37	1.093024
C14	H36	1.093075
C14	H38	1.089642
C15	H40	1.090296
C15	C18	1.509933
C15	H39	1.092383
C16	C19	1.481799
C16	C17	1.342285
C17	C18	1.465748
C17	C20	1.496160
C19	H41	1.093188
C19	H42	1.091452
C19	H43	1.088629
C20	H44	1.093263
C20	C21	1.500494
C20	H45	1.092039
C21	H46	1.085953
C21	C22	1.327417
C22	H48	1.083957
C22	H47	1.082548

Solvation input


CPCM Dielectric	-0.03613248Eh
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	-965.41950419	Eh
Nuclear Repulsion	1770.58112090	Eh
Electronic Energy	-2736.00062509	Eh
One Electron Energy	-4827.35967886	Eh
Two Electron Energy	2091.35905376	Eh
Potential Energy	-1926.41956949	Eh
Kinetic Energy	961.00006529	Eh
Virial Ratio	2.00459879
Dispersion correction	-0.021809348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.94740	-21.29839	1.64901
y	-9.34367	7.25527	-2.08841
z	-3.76479	3.88665	0.12186
μ [Debye]			6.77070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41950419	Eh
Final Single Point Energy	-965.44131354
CPCM Dielectric	-0.03613248	Eh
Nuclear Repulsion	1770.5811209	Eh
Dispersion correction	-0.021809348	Eh

Report data

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