Bioallethrin_CONF53_gas

Title:	Bioallethrin_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453910
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_CONF53_gas
O	-0.189712	0.348996	1.472486
O	-0.087078	-0.186041	-0.699365
O	-3.812826	2.461228	-0.785024
C	2.430270	-1.795771	0.360890
C	2.836022	-0.606188	-0.440797
C	1.843843	-0.430384	0.688691
C	3.388074	-2.346029	1.390556
C	1.574328	-2.856485	-0.286352
C	4.192560	-0.008268	-0.340683
C	0.440533	-0.092287	0.379235
C	4.461150	1.295304	-0.425394
C	-1.551128	0.760919	1.383225
C	3.405331	2.340151	-0.622842
C	5.863399	1.813598	-0.323296
C	-1.830829	2.004490	0.543450
C	-2.508377	-0.282659	0.862222
C	-3.437860	0.256895	0.063331
C	-3.138602	1.682851	-0.161319
C	-2.410406	-1.697049	1.302693
C	-4.619032	-0.405523	-0.558163
C	-4.324218	-1.177228	-1.812736
C	-3.134894	-1.345001	-2.373603
H	2.377849	-0.556839	-1.425986
H	2.222341	0.019595	1.599343
H	4.081165	-3.054435	0.932185
H	3.979877	-1.565460	1.868279
H	2.845123	-2.876936	2.174081
H	2.212121	-3.614630	-0.744464
H	0.948876	-3.360861	0.453755
H	0.925460	-2.459769	-1.063809
H	5.021617	-0.698712	-0.213873
H	-1.801768	0.954443	2.430409
H	3.339271	2.995373	0.249538
H	2.418079	1.921391	-0.803651
H	3.653495	2.981053	-1.471648
H	6.585897	1.014021	-0.164731
H	5.959411	2.522443	0.503028
H	6.150553	2.352295	-1.229483
H	-1.061210	2.177842	-0.209909
H	-1.918724	2.915828	1.134902
H	-1.594941	-2.203365	0.781364
H	-2.204391	-1.771764	2.371776
H	-3.321238	-2.251299	1.083828
H	-5.368059	0.358295	-0.787553
H	-5.098048	-1.076925	0.162827
H	-5.196064	-1.622050	-2.282949
H	-3.033175	-1.915236	-3.287016
H	-2.229150	-0.920794	-1.960776

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	1.336839
O1	C12	1.425167
O2	C10	1.204384
O3	C18	1.203934
C4	C6	1.521720
C4	C7	1.510094
C4	C5	1.490787
C4	C8	1.508865
C5	C6	1.513628
C5	H23	1.087637
C5	C9	1.485842
C6	H24	1.083988
C6	C10	1.476263
C7	H26	1.089834
C7	H25	1.091933
C7	H27	1.091132
C8	H30	1.087590
C8	H28	1.091527
C8	H29	1.092403
C9	C11	1.333648
C9	H31	1.086338
C11	C13	1.498481
C11	C14	1.498451
C12	H32	1.094014
C12	C15	1.526409
C12	C16	1.508915
C13	H35	1.092159
C13	H34	1.087529
C13	H33	1.093036
C14	H37	1.092928
C14	H36	1.089252
C14	H38	1.092624
C15	H40	1.089990
C15	H39	1.090832
C15	C18	1.520007
C16	C19	1.484625
C16	C17	1.339136
C17	C18	1.474237
C17	C20	1.490040
C19	H42	1.091312
C19	H41	1.092302
C19	H43	1.088444
C20	H45	1.095474
C20	C21	1.502131
C20	H44	1.094111
C21	C22	1.325598
C21	H46	1.085856
C22	H48	1.082012
C22	H47	1.081591

Total SCF energy

	Value	Units
Total Energy	-965.40272664	Eh
Nuclear Repulsion	1854.55685749	Eh
Electronic Energy	-2819.95958413	Eh
One Electron Energy	-4995.37281199	Eh
Two Electron Energy	2175.41322787	Eh
Potential Energy	-1926.44929703	Eh
Kinetic Energy	961.04657039	Eh
Virial Ratio	2.00453272
Dispersion correction	-0.025178253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.89290	-17.75182	1.14109
y	-8.89164	7.98578	-0.90586
z	0.46040	0.81349	1.27390
μ [Debye]			4.91920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40272664	Eh
Final Single Point Energy	-965.42790489
Nuclear Repulsion	1854.55685749	Eh
Dispersion correction	-0.025178253	Eh

Report data

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