Bioallethrin_CONF191_water

Title:	Bioallethrin_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454034
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_CONF191_water
O	-0.260043	-0.063148	0.944063
O	0.668261	-1.976383	0.232980
O	-4.792684	0.964416	1.021395
C	3.092771	-0.947217	1.973022
C	3.345646	-0.727496	0.524312
C	2.040037	-0.235285	1.131728
C	3.795669	-0.074611	2.984590
C	2.854627	-2.351121	2.471643
C	4.336888	0.248333	0.005873
C	0.780628	-0.874282	0.722350
C	4.308248	0.764119	-1.226054
C	-1.570294	-0.474202	0.546637
C	3.238133	0.446003	-2.224153
C	5.363296	1.714005	-1.702674
C	-2.610736	0.030065	1.534779
C	-1.954166	0.146599	-0.774747
C	-3.159360	0.736115	-0.707257
C	-3.683449	0.625576	0.657152
C	-1.081879	0.002204	-1.964290
C	-3.966933	1.346887	-1.807889
C	-4.855925	0.309493	-2.430721
C	-6.179574	0.292923	-2.337991
H	3.217130	-1.616316	-0.087662
H	1.965058	0.831315	1.308923
H	4.792866	-0.464763	3.198120
H	3.905274	0.956483	2.649079
H	3.240504	-0.057695	3.923901
H	3.801597	-2.787308	2.795003
H	2.182859	-2.352226	3.332038
H	2.436506	-3.010804	1.714813
H	5.146666	0.535954	0.669956
H	-1.609732	-1.562155	0.460984
H	2.466129	-0.216219	-1.835306
H	3.666784	-0.026013	-3.112068
H	2.750865	1.361401	-2.569274
H	4.923567	2.668449	-2.002580
H	5.874083	1.320040	-2.585036
H	6.114524	1.912592	-0.938780
H	-2.201783	0.818723	2.171491
H	-3.007627	-0.748573	2.185398
H	-0.089385	0.421102	-1.781531
H	-0.938280	-1.053845	-2.202972
H	-1.497428	0.495478	-2.840419
H	-3.304535	1.769995	-2.566386
H	-4.568580	2.168110	-1.413490
H	-4.345726	-0.482790	-2.971075
H	-6.766373	-0.490597	-2.799949
H	-6.725684	1.059608	-1.801102

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	1.429570
O1	C10	1.337943
O2	C10	1.211089
O3	C18	1.215684
C4	C7	1.509562
C4	C8	1.508735
C4	C5	1.486938
C4	C6	1.524097
C5	H23	1.086752
C5	C6	1.521789
C5	C9	1.484447
C6	H24	1.083815
C6	C10	1.470380
C7	H27	1.091238
C7	H25	1.091886
C7	H26	1.089833
C8	H29	1.091583
C8	H28	1.091592
C8	H30	1.087565
C9	H31	1.086035
C9	C11	1.335852
C11	C14	1.497523
C11	C13	1.497513
C12	H32	1.092032
C12	C15	1.520930
C12	C16	1.509572
C13	H34	1.093130
C13	H35	1.092928
C13	H33	1.088912
C14	H38	1.089640
C14	H36	1.092826
C14	H37	1.093012
C15	H40	1.089543
C15	C18	1.508501
C15	H39	1.092990
C16	C19	1.482143
C16	C17	1.343345
C17	C18	1.465776
C17	C20	1.495529
C19	H42	1.092167
C19	H41	1.092667
C19	H43	1.087935
C20	H44	1.092295
C20	C21	1.501470
C20	H45	1.091759
C21	C22	1.326997
C21	H46	1.086277
C22	H48	1.083647
C22	H47	1.082424

Solvation input


CPCM Dielectric	-0.03585117Eh
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	-965.41729645	Eh
Nuclear Repulsion	1797.03673171	Eh
Electronic Energy	-2762.45402816	Eh
One Electron Energy	-4880.13989528	Eh
Two Electron Energy	2117.68586712	Eh
Potential Energy	-1926.41210540	Eh
Kinetic Energy	960.99480895	Eh
Virial Ratio	2.00460199
Dispersion correction	-0.023117823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98932	-17.69080	2.29853
y	1.66692	-1.26378	0.40313
z	-6.34417	5.64585	-0.69832
μ [Debye]			6.19145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41729645	Eh
Final Single Point Energy	-965.44041427
CPCM Dielectric	-0.03585117	Eh
Nuclear Repulsion	1797.03673171	Eh
Dispersion correction	-0.023117823	Eh

Report data

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