Bioallethrin_CONF4_water

Title:	Bioallethrin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454076
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_CONF4_water
O	-0.385181	0.380875	1.672655
O	-0.131076	0.134277	-0.536919
O	-3.983684	2.346086	-0.710189
C	2.370078	-1.522887	0.425469
C	2.798059	-0.199103	-0.130033
C	1.716375	-0.246609	0.933714
C	3.255967	-2.240451	1.415355
C	1.611093	-2.469851	-0.471480
C	4.098093	0.421053	0.186916
C	0.330741	0.100217	0.581020
C	4.866977	1.074335	-0.689402
C	-1.774598	0.692725	1.555179
C	4.489328	1.260329	-2.135886
C	6.184633	1.655337	-0.277410
C	-2.127190	1.975193	0.808585
C	-2.602046	-0.384049	0.901849
C	-3.522954	0.137848	0.074948
C	-3.311727	1.581677	-0.042690
C	-2.403787	-1.811453	1.244545
C	-4.604117	-0.575552	-0.662632
C	-4.199136	-1.146084	-1.990179
C	-2.982543	-1.131118	-2.520367
H	2.424867	-0.001463	-1.129821
H	2.012090	0.043567	1.935653
H	2.675189	-2.966783	1.986544
H	4.044731	-2.786331	0.894028
H	3.730514	-1.568183	2.128503
H	0.898785	-3.067183	0.102023
H	1.067820	-1.969633	-1.269834
H	2.312032	-3.162040	-0.941767
H	4.445603	0.332483	1.211575
H	-2.090160	0.768218	2.598024
H	5.188961	1.924873	-2.642096
H	3.493057	1.689570	-2.252643
H	4.494269	0.314362	-2.681358
H	6.404573	1.475015	0.774703
H	6.208536	2.734607	-0.448946
H	7.000239	1.233279	-0.870650
H	-1.319166	2.335603	0.170501
H	-2.391829	2.792357	1.480235
H	-1.524623	-2.209099	0.729963
H	-2.231130	-1.942038	2.313650
H	-3.255160	-2.422829	0.950348
H	-5.447849	0.103035	-0.819988
H	-5.004890	-1.387555	-0.048267
H	-5.007215	-1.615655	-2.542706
H	-2.795106	-1.579003	-3.487746
H	-2.133027	-0.682848	-2.021724

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	1.335283
O1	C12	1.428821
O2	C10	1.210051
O3	C18	1.217129
C4	C7	1.509825
C4	C6	1.521357
C4	C5	1.498050
C4	C8	1.509078
C5	H23	1.085316
C5	C6	1.517845
C5	C9	1.474835
C6	H24	1.084219
C6	C10	1.471279
C7	H27	1.088907
C7	H26	1.091749
C7	H25	1.091384
C8	H28	1.092288
C8	H30	1.091609
C8	H29	1.087535
C9	C11	1.336373
C9	H31	1.085603
C11	C14	1.497838
C11	C13	1.506495
C12	H32	1.092156
C12	C15	1.525270
C12	C16	1.506968
C13	H35	1.091979
C13	H34	1.091071
C13	H33	1.089658
C14	H37	1.093078
C14	H36	1.089877
C14	H38	1.093289
C15	H39	1.090848
C15	H40	1.090369
C15	C18	1.510845
C16	C19	1.481293
C16	C17	1.343210
C17	C18	1.463932
C17	C20	1.490596
C19	H42	1.090802
C19	H41	1.093548
C19	H43	1.088654
C20	H45	1.094263
C20	C21	1.500632
C20	H44	1.094132
C21	C22	1.327186
C21	H46	1.085714
C22	H48	1.082251
C22	H47	1.082384

Solvation input


CPCM Dielectric	-0.03821328Eh
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	-965.41549907	Eh
Nuclear Repulsion	1837.02314752	Eh
Electronic Energy	-2802.43864658	Eh
One Electron Energy	-4960.89132199	Eh
Two Electron Energy	2158.45267541	Eh
Potential Energy	-1926.41107665	Eh
Kinetic Energy	960.99557758	Eh
Virial Ratio	2.00459932
Dispersion correction	-0.024270634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.55819	-20.06255	1.49564
y	-10.86127	9.05097	-1.81030
z	-3.10031	5.20948	2.10917
μ [Debye]			8.02287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41549907	Eh
Final Single Point Energy	-965.4397697
CPCM Dielectric	-0.03821328	Eh
Nuclear Repulsion	1837.02314752	Eh
Dispersion correction	-0.024270634	Eh

Report data

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