Bioallethrin_S_CONF39_gas

Title:	Bioallethrin_S_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454140
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_CONF39_gas
O	-0.275076	-0.020773	-0.907670
O	0.582137	1.995205	-0.418370
O	-4.725013	-1.243079	-1.220701
C	3.049991	0.810810	-1.992094
C	3.304185	0.813716	-0.524121
C	2.024133	0.196087	-1.051983
C	2.766832	2.118443	-2.690053
C	3.793726	-0.177221	-2.859035
C	4.347923	-0.037438	0.102761
C	0.733204	0.850381	-0.758395
C	4.269020	-0.577693	1.319520
C	-1.610720	0.409932	-0.646355
C	5.383701	-1.406311	1.882026
C	3.083102	-0.406045	2.218827
C	-2.576281	-0.190809	-1.659777
C	-2.080720	-0.106618	0.691618
C	-3.242797	-0.765678	0.592700
C	-3.678870	-0.804607	-0.815385
C	-1.300249	0.179427	1.921802
C	-4.078419	-1.346385	1.690050
C	-4.959578	-0.302088	2.308405
C	-4.940403	0.039729	3.589149
H	3.145937	1.777963	-0.046719
H	1.982728	-0.886933	-1.069714
H	3.704993	2.562905	-3.027331
H	2.141946	1.963588	-3.571660
H	2.269640	2.841956	-2.048744
H	3.963782	-1.129681	-2.357254
H	3.234762	-0.380793	-3.773720
H	4.767149	0.222935	-3.150222
H	5.253799	-0.201122	-0.473924
H	-1.647854	1.502419	-0.651041
H	5.772898	-0.969018	2.804721
H	5.035680	-2.410524	2.136829
H	6.213165	-1.506481	1.183189
H	2.312163	0.231878	1.791288
H	2.631171	-1.373503	2.453740
H	3.384716	0.033209	3.172828
H	-2.092661	-0.977242	-2.243058
H	-2.978523	0.536146	-2.365386
H	-1.827842	-0.126633	2.822317
H	-1.081749	1.245793	1.999377
H	-0.337769	-0.337404	1.899955
H	-4.700425	-2.140956	1.268935
H	-3.448359	-1.806220	2.454251
H	-5.647107	0.195301	1.631491
H	-5.597634	0.803232	3.981789
H	-4.273275	-0.436634	4.298001

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	1.427493
O1	C10	1.340828
O2	C10	1.203769
O3	C18	1.204555
C4	C6	1.521209
C4	C5	1.489821
C4	C7	1.509049
C4	C8	1.510276
C5	C9	1.485541
C5	H23	1.087533
C5	C6	1.516126
C6	H24	1.083956
C6	C10	1.476751
C7	H25	1.091535
C7	H27	1.087174
C7	H26	1.091647
C8	H28	1.089901
C8	H29	1.091115
C8	H30	1.092001
C9	C11	1.333643
C9	H31	1.086264
C11	C14	1.498205
C11	C13	1.498511
C12	C16	1.509270
C12	H32	1.093128
C12	C15	1.523227
C13	H34	1.092926
C13	H33	1.092733
C13	H35	1.089228
C14	H37	1.093344
C14	H36	1.088155
C14	H38	1.092718
C15	H39	1.092054
C15	C18	1.518370
C15	H40	1.090021
C16	C19	1.484692
C16	C17	1.339615
C17	C20	1.496550
C17	C18	1.474577
C19	H42	1.091282
C19	H41	1.087637
C19	H43	1.092684
C20	H45	1.091983
C20	C21	1.499787
C20	H44	1.093422
C21	C22	1.325712
C21	H46	1.085497
C22	H47	1.081229
C22	H48	1.083722

Total SCF energy

	Value	Units
Total Energy	-965.40573881	Eh
Nuclear Repulsion	1798.79285945	Eh
Electronic Energy	-2764.19859826	Eh
One Electron Energy	-4883.49117429	Eh
Two Electron Energy	2119.29257602	Eh
Potential Energy	-1926.44361144	Eh
Kinetic Energy	961.03787262	Eh
Virial Ratio	2.00454495
Dispersion correction	-0.023196180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.48798	-19.05913	1.42885
y	-0.90909	0.75789	-0.15120
z	7.84614	-7.34632	0.49982
μ [Debye]			3.86679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40573881	Eh
Final Single Point Energy	-965.42893499
Nuclear Repulsion	1798.79285945	Eh
Dispersion correction	-0.023196180	Eh

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