Bioallethrin_CONF111_water

Title:	Bioallethrin_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454014
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_CONF111_water
O	-0.331223	0.084532	0.959489
O	0.554531	-1.946847	1.293491
O	-4.676898	1.489397	0.625382
C	3.099914	-0.262077	2.056095
C	3.234803	-0.794132	0.672285
C	1.976014	-0.036825	1.051570
C	3.867731	0.980915	2.437418
C	2.924220	-1.223107	3.205336
C	4.184042	-0.209315	-0.310970
C	0.695022	-0.756403	1.121978
C	3.924249	-0.004944	-1.605003
C	-1.672492	-0.417705	0.975929
C	2.610712	-0.331804	-2.246923
C	4.948778	0.588959	-2.522977
C	-2.606719	0.633138	1.558514
C	-2.168751	-0.647708	-0.431922
C	-3.311632	0.016251	-0.668756
C	-3.677580	0.806690	0.510380
C	-1.436133	-1.539345	-1.362339
C	-4.124964	0.059689	-1.922236
C	-3.693445	1.213367	-2.779991
C	-4.439916	2.277048	-3.048805
H	3.085747	-1.868670	0.590197
H	1.898901	0.977734	0.677957
H	4.880732	0.723710	2.753332
H	3.945732	1.693068	1.616123
H	3.382240	1.489753	3.271961
H	2.479856	-2.170821	2.910745
H	3.898684	-1.445644	3.644120
H	2.304270	-0.787151	3.990951
H	5.169481	0.052045	0.065447
H	-1.714992	-1.348889	1.544280
H	2.765660	-0.915682	-3.157278
H	2.091565	0.580778	-2.552045
H	1.942576	-0.897435	-1.600182
H	4.567596	1.498141	-2.995105
H	5.194092	-0.099705	-3.335158
H	5.872285	0.840734	-2.002148
H	-2.095118	1.585225	1.715441
H	-3.041411	0.336157	2.513171
H	-1.286206	-2.524114	-0.916197
H	-1.960920	-1.665644	-2.307113
H	-0.443773	-1.139494	-1.586605
H	-5.183913	0.153169	-1.672790
H	-4.007741	-0.874799	-2.475325
H	-2.684275	1.151540	-3.177243
H	-4.067628	3.084738	-3.666080
H	-5.447858	2.380721	-2.664160

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	1.432311
O1	C10	1.336695
O2	C10	1.210913
O3	C18	1.215710
C4	C5	1.488693
C4	C8	1.508377
C4	C7	1.509960
C4	C6	1.524126
C5	C9	1.486558
C5	H23	1.087928
C5	C6	1.517208
C6	H24	1.083911
C6	C10	1.470949
C7	H26	1.089849
C7	H25	1.091846
C7	H27	1.091366
C8	H29	1.091620
C8	H30	1.091598
C8	H28	1.087384
C9	H31	1.086779
C9	C11	1.335583
C11	C14	1.498351
C11	C13	1.498092
C12	C16	1.510370
C12	H32	1.091757
C12	C15	1.521991
C13	H33	1.092551
C13	H35	1.088402
C13	H34	1.093352
C14	H37	1.092737
C14	H36	1.093077
C14	H38	1.089733
C15	H40	1.090195
C15	H39	1.092168
C15	C18	1.508459
C16	C17	1.342799
C16	C19	1.482370
C17	C20	1.494860
C17	C18	1.465972
C19	H43	1.093140
C19	H41	1.091463
C19	H42	1.088095
C20	H45	1.092207
C20	H44	1.091941
C20	C21	1.500975
C21	H46	1.086304
C21	C22	1.326988
C22	H47	1.082585
C22	H48	1.083811

Solvation input


CPCM Dielectric	-0.03557190Eh
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	-965.41720539	Eh
Nuclear Repulsion	1812.89510065	Eh
Electronic Energy	-2778.31230604	Eh
One Electron Energy	-4911.84484069	Eh
Two Electron Energy	2133.53253465	Eh
Potential Energy	-1926.41069383	Eh
Kinetic Energy	960.99348844	Eh
Virial Ratio	2.00460327
Dispersion correction	-0.023524035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.94415	-17.99317	1.95098
y	0.82778	-1.22672	-0.39895
z	-8.01657	7.30325	-0.71332
μ [Debye]			5.37654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41720539	Eh
Final Single Point Energy	-965.44072943
CPCM Dielectric	-0.0355719	Eh
Nuclear Repulsion	1812.89510065	Eh
Dispersion correction	-0.023524035	Eh

Report data

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