Bioresmethrin_CONF331_gas

Title:	Bioresmethrin_CONF331_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454382
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF331_gas
O	-1.207735	1.419282	1.247697
O	-0.916319	-0.791551	1.446174
O	2.442967	2.183601	-1.225497
C	-3.574354	-0.850327	-0.217369
C	-3.852284	-1.151211	1.225293
C	-3.061709	0.085488	0.862284
C	-2.621978	-1.747561	-0.969707
C	-4.689731	-0.315121	-1.084248
C	-5.194369	-1.008208	1.825475
C	-1.626417	0.153512	1.213575
C	-5.891297	-1.962661	2.445905
C	-7.243463	-1.675066	3.027675
C	-5.424093	-3.375816	2.622100
C	0.161985	1.663241	1.583637
C	1.066834	1.573499	0.406647
C	1.505012	0.406020	-0.298227
C	1.673561	2.613787	-0.211989
C	2.335110	0.838481	-1.275492
C	3.125240	0.127069	-2.312883
C	4.615518	0.222109	-2.085583
C	5.201364	-0.429678	-1.004583
C	5.424627	0.959277	-2.939537
C	6.567514	-0.355780	-0.790120
C	6.794201	1.038076	-2.726926
C	7.369769	0.379183	-1.652669
H	-3.237661	-1.946720	1.632784
H	-3.583853	1.033827	0.929578
H	-1.876258	-2.207158	-0.326399
H	-3.182742	-2.548288	-1.455272
H	-2.096898	-1.192599	-1.749855
H	-5.315002	-1.133289	-1.445855
H	-5.339073	0.383204	-0.558113
H	-4.283498	0.204273	-1.953624
H	-5.648728	-0.023913	1.755005
H	-8.007145	-2.322311	2.589083
H	-7.548782	-0.641508	2.868177
H	-7.256038	-1.865320	4.103952
H	-6.126574	-4.070227	2.154473
H	-5.384622	-3.642361	3.681204
H	-4.442941	-3.567773	2.194365
H	0.482120	0.981494	2.373205
H	0.174093	2.675580	1.987115
H	1.230787	-0.614967	-0.091889
H	1.651082	3.677749	-0.037208
H	2.878677	0.514768	-3.305424
H	2.813300	-0.919479	-2.306201
H	4.579162	-0.997170	-0.322224
H	4.981512	1.477301	-3.781644
H	7.008532	-0.872210	0.052501
H	7.410960	1.615816	-3.402950
H	8.437472	0.436226	-1.486768

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	C14	1.431260
O1	C10	1.333654
O2	C10	1.204776
O3	C17	1.343222
O3	C18	1.350363
C4	C6	1.517961
C4	C8	1.510626
C4	C5	1.499683
C4	C7	1.509325
C5	C9	1.477112
C5	C6	1.512021
C5	H26	1.084733
C6	H27	1.084670
C6	C10	1.479221
C7	H30	1.091935
C7	H29	1.091510
C7	H28	1.086818
C8	H33	1.091151
C8	H32	1.089092
C8	H31	1.091386
C9	H34	1.086391
C9	C11	1.334774
C11	C12	1.499840
C11	C13	1.498777
C12	H37	1.093036
C12	H35	1.092931
C12	H36	1.089450
C13	H39	1.092843
C13	H40	1.087412
C13	H38	1.092868
C14	H41	1.091184
C14	H42	1.089849
C14	C15	1.487317
C15	C17	1.353893
C15	C16	1.432430
C16	H43	1.077121
C16	C18	1.353193
C17	H44	1.078457
C18	C19	1.485460
C19	H45	1.093728
C19	C20	1.510505
C19	H46	1.092069
C20	C21	1.391619
C20	C22	1.388276
C21	C23	1.384854
C21	H47	1.083880
C22	C24	1.388217
C22	H48	1.083441
C23	H49	1.082223
C23	C25	1.388443
C24	H50	1.082212
C24	C25	1.385441
C25	H51	1.082020

Total SCF energy

	Value	Units
Total Energy	-1079.73367026	Eh
Nuclear Repulsion	2033.23767114	Eh
Electronic Energy	-3112.97134140	Eh
One Electron Energy	-5504.80743770	Eh
Two Electron Energy	2391.83609630	Eh
Potential Energy	-2154.64157970	Eh
Kinetic Energy	1074.90790944	Eh
Virial Ratio	2.00448946
Dispersion correction	-0.021921980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.08899	29.63732	-0.45167
y	-14.23756	14.39581	0.15826
z	3.91573	-4.04332	-0.12759
μ [Debye]			1.25897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73367026	Eh
Final Single Point Energy	-1079.75559224
Nuclear Repulsion	2033.23767114	Eh
Dispersion correction	-0.021921980	Eh

Report data

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