Bioallethrin_S_CONF3_water

Title:	Bioallethrin_S_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454278
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_S_CONF3_water
O	-0.382450	-0.366721	-1.668775
O	-0.133862	-0.138901	0.543501
O	-3.989806	-2.357313	0.679528
C	2.371009	1.523336	-0.399683
C	2.800589	0.193814	0.141138
C	1.717496	0.252054	-0.920311
C	1.611470	2.459842	0.507648
C	3.257370	2.251500	-1.381253
C	4.097795	-0.425078	-0.191212
C	0.331250	-0.098054	-0.572733
C	4.884863	-1.065714	0.678004
C	-1.772099	-0.680347	-1.559084
C	6.185316	-1.668035	0.242522
C	4.534162	-1.234698	2.133415
C	-2.125784	-1.969783	-0.825032
C	-2.603587	0.389425	-0.899637
C	-3.526861	-0.140855	-0.080511
C	-3.315850	-1.585756	0.022781
C	-2.405291	1.820073	-1.228348
C	-4.610233	0.565581	0.660793
C	-4.204054	1.141265	1.985820
C	-2.986226	1.131251	2.513087
H	2.430081	-0.016933	1.139249
H	2.013493	-0.027708	-1.925145
H	0.897271	3.061502	-0.058883
H	1.070394	1.950355	1.301724
H	2.311722	3.148569	0.984031
H	3.734999	1.585961	-2.098628
H	2.676701	2.981647	-1.947737
H	4.043715	2.794229	-0.853082
H	4.422429	-0.353926	-1.224776
H	-2.083385	-0.747116	-2.603821
H	6.208311	-2.741829	0.446261
H	6.371558	-1.522214	-0.821360
H	7.022138	-1.233936	0.795975
H	5.348628	-1.707062	2.681761
H	4.325836	-0.281338	2.621450
H	3.650372	-1.861587	2.269073
H	-1.320317	-2.335625	-0.186883
H	-2.386919	-2.780976	-1.505281
H	-3.258143	2.427900	-0.931016
H	-2.229689	1.960404	-2.295881
H	-1.527721	2.213728	-0.707855
H	-5.018203	1.374095	0.046383
H	-5.449076	-0.117978	0.822148
H	-5.011433	1.613554	2.537042
H	-2.796699	1.586936	3.476332
H	-2.137655	0.679966	2.015738

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	1.428817
O1	C10	1.335237
O2	C10	1.209949
O3	C18	1.216895
C4	C5	1.498217
C4	C7	1.509037
C4	C8	1.509748
C4	C6	1.521279
C5	H23	1.085318
C5	C6	1.517615
C5	C9	1.475204
C6	H24	1.084238
C6	C10	1.471416
C7	H25	1.092260
C7	H27	1.091622
C7	H26	1.087611
C8	H30	1.091722
C8	H28	1.088898
C8	H29	1.091419
C9	C11	1.336199
C9	H31	1.085682
C11	C14	1.506575
C11	C13	1.497870
C12	C16	1.506869
C12	C15	1.525310
C12	H32	1.092169
C13	H34	1.089860
C13	H33	1.093193
C13	H35	1.093171
C14	H36	1.089571
C14	H37	1.091088
C14	H38	1.092006
C15	H39	1.090803
C15	H40	1.090396
C15	C18	1.510801
C16	C19	1.481258
C16	C17	1.343354
C17	C18	1.463876
C17	C20	1.490731
C19	H43	1.093621
C19	H42	1.090943
C19	H41	1.088676
C20	C21	1.500697
C20	H44	1.094365
C20	H45	1.094050
C21	C22	1.327108
C21	H46	1.085709
C22	H47	1.082317
C22	H48	1.082168

Solvation input


CPCM Dielectric	-0.03814511Eh
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	-965.41544298	Eh
Nuclear Repulsion	1836.63418633	Eh
Electronic Energy	-2802.04962931	Eh
One Electron Energy	-4960.10481516	Eh
Two Electron Energy	2158.05518585	Eh
Potential Energy	-1926.41144922	Eh
Kinetic Energy	960.99600625	Eh
Virial Ratio	2.00459881
Dispersion correction	-0.024278328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.61133	-20.11664	1.49470
y	10.86464	-9.05124	1.81340
z	3.17366	-5.26459	-2.09093
μ [Debye]			7.99538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41544298	Eh
Final Single Point Energy	-965.43972131
CPCM Dielectric	-0.03814511	Eh
Nuclear Repulsion	1836.63418633	Eh
Dispersion correction	-0.024278328	Eh

Report data

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