Bioallethrin_CONF343_water

Title:	Bioallethrin_CONF343_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454073
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_CONF343_water
O	-0.004404	0.238365	0.606213
O	0.166906	-0.495553	2.713052
O	-3.667950	2.018425	-1.575946
C	2.546438	-1.461311	0.191279
C	2.853888	0.006809	0.169540
C	2.080551	-0.574547	1.335445
C	3.634372	-2.448660	0.535731
C	1.570840	-2.000290	-0.826261
C	4.209367	0.543464	0.414646
C	0.666368	-0.282165	1.629418
C	4.875512	1.372734	-0.394896
C	-1.395564	0.545850	0.745007
C	4.341132	1.880098	-1.702130
C	6.234488	1.885379	-0.026913
C	-1.743533	1.745977	-0.121831
C	-2.261599	-0.577312	0.226953
C	-3.154510	-0.133005	-0.672761
C	-2.963827	1.304315	-0.888749
C	-2.128871	-1.954539	0.758513
C	-4.269517	-0.879224	-1.332076
C	-5.530030	-0.728352	-0.531675
C	-6.602956	-0.054987	-0.927770
H	2.255669	0.567833	-0.539755
H	2.649374	-0.710227	2.249040
H	3.197933	-3.391429	0.870661
H	4.247454	-2.662591	-0.341894
H	4.295425	-2.093998	1.325795
H	0.868379	-1.254130	-1.189922
H	2.124074	-2.369898	-1.691768
H	1.000534	-2.839254	-0.421848
H	4.688838	0.237582	1.340089
H	-1.629832	0.735103	1.794758
H	3.561242	1.249477	-2.125060
H	5.141042	1.953496	-2.441232
H	3.929439	2.886615	-1.591057
H	6.984527	1.565095	-0.754702
H	6.552378	1.545477	0.958484
H	6.252871	2.978621	-0.029070
H	-0.942735	1.968392	-0.831486
H	-1.936061	2.653516	0.449949
H	-2.850010	-2.636540	0.313343
H	-1.130663	-2.356672	0.573202
H	-2.276836	-1.960890	1.840221
H	-4.010898	-1.936668	-1.420116
H	-4.420102	-0.501782	-2.345574
H	-5.522044	-1.195904	0.448861
H	-7.478462	0.029089	-0.296876
H	-6.649015	0.431549	-1.895060

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	1.431481
O1	C10	1.329600
O2	C10	1.212130
O3	C18	1.215723
C4	C6	1.520696
C4	C7	1.509008
C4	C5	1.500125
C4	C8	1.509198
C5	C6	1.515044
C5	H23	1.084303
C5	C9	1.478309
C6	H24	1.084723
C6	C10	1.473710
C7	H25	1.091545
C7	H27	1.089485
C7	H26	1.091724
C8	H28	1.087408
C8	H29	1.091687
C8	H30	1.092089
C9	H31	1.086232
C9	C11	1.336711
C11	C14	1.498343
C11	C13	1.500614
C12	H32	1.092097
C12	C15	1.520788
C12	C16	1.509930
C13	H34	1.091565
C13	H35	1.093117
C13	H33	1.088476
C14	H38	1.093399
C14	H37	1.089768
C14	H36	1.093077
C15	H40	1.089783
C15	H39	1.092866
C15	C18	1.507430
C16	C17	1.343199
C16	C19	1.482203
C17	C18	1.465913
C17	C20	1.494918
C19	H42	1.092003
C19	H43	1.091800
C19	H41	1.087816
C20	H44	1.092164
C20	C21	1.500766
C20	H45	1.091932
C21	H46	1.086333
C21	C22	1.327208
C22	H47	1.082408
C22	H48	1.083738

Solvation input


CPCM Dielectric	-0.03853738Eh
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	-965.41604689	Eh
Nuclear Repulsion	1804.29089706	Eh
Electronic Energy	-2769.70694395	Eh
One Electron Energy	-4894.34081321	Eh
Two Electron Energy	2124.63386926	Eh
Potential Energy	-1926.41908034	Eh
Kinetic Energy	961.00303345	Eh
Virial Ratio	2.00459209
Dispersion correction	-0.023404100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.79896	-16.12198	1.67698
y	-6.58413	5.26855	-1.31558
z	-5.77827	5.54212	-0.23615
μ [Debye]			5.45083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41604689	Eh
Final Single Point Energy	-965.43945099
CPCM Dielectric	-0.03853738	Eh
Nuclear Repulsion	1804.29089706	Eh
Dispersion correction	-0.023404100	Eh

Report data

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