Bioresmethrin_CONF471_water

Title:	Bioresmethrin_CONF471_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454731
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_CONF471_water
O	-1.315691	1.407631	1.178577
O	-2.177721	1.719752	-0.860166
O	2.101551	2.517990	-1.341787
C	-1.615536	-1.585861	0.232220
C	-2.439975	-1.237074	1.426589
C	-2.521182	-0.361883	0.192083
C	-0.116579	-1.415345	0.306155
C	-2.036652	-2.727365	-0.660167
C	-3.628053	-2.023602	1.847409
C	-1.994734	1.011921	0.107849
C	-4.604618	-1.548054	2.625036
C	-5.756511	-2.405092	3.051212
C	-4.625221	-0.142710	3.144383
C	-0.614411	2.664172	1.110409
C	0.640411	2.515669	0.329606
C	1.845094	1.870188	0.760525
C	0.859125	2.884165	-0.953701
C	2.696870	1.895526	-0.289253
C	4.046443	1.317146	-0.507295
C	3.971599	0.062575	-1.346855
C	3.411925	-1.096429	-0.813042
C	4.420644	0.047093	-2.662089
C	3.304710	-2.247943	-1.577859
C	4.315152	-1.106151	-3.431838
C	3.756582	-2.255653	-2.892582
H	-1.873782	-0.801773	2.244785
H	-3.403959	-0.490259	-0.424510
H	0.195549	-0.693848	1.058434
H	0.348971	-2.369170	0.562492
H	0.292268	-1.100831	-0.656070
H	-3.118612	-2.798105	-0.769465
H	-1.612785	-2.604287	-1.658416
H	-1.676654	-3.679106	-0.264594
H	-3.684864	-3.056855	1.517290
H	-6.703920	-1.989072	2.699100
H	-5.828009	-2.452255	4.140906
H	-5.673474	-3.424278	2.674426
H	-4.425028	-0.125548	4.219566
H	-5.612400	0.305626	3.008958
H	-3.894179	0.505073	2.662285
H	-0.402088	2.912190	2.148605
H	-1.257393	3.443761	0.701965
H	2.042399	1.437415	1.729103
H	0.256216	3.402814	-1.682539
H	4.473972	1.088634	0.470443
H	4.705893	2.048035	-0.981165
H	3.054480	-1.096097	0.210758
H	4.858565	0.941363	-3.089528
H	2.868311	-3.140267	-1.147369
H	4.669337	-1.103528	-4.454692
H	3.673540	-3.153320	-3.491447

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	1.328211
O1	C14	1.440603
O2	C10	1.213080
O3	C17	1.352153
O3	C18	1.360035
C4	C5	1.492605
C4	C8	1.508882
C4	C6	1.523131
C4	C7	1.510435
C5	H26	1.086051
C5	C6	1.515440
C5	C9	1.485680
C6	C10	1.473628
C6	H27	1.084418
C7	H30	1.091765
C7	H28	1.088074
C7	H29	1.091892
C8	H33	1.091736
C8	H31	1.089765
C8	H32	1.091473
C9	C11	1.335863
C9	H34	1.086194
C11	C12	1.497664
C11	C13	1.498378
C12	H37	1.089772
C12	H35	1.092996
C12	H36	1.093055
C13	H38	1.093796
C13	H39	1.092642
C13	H40	1.089249
C14	H41	1.088322
C14	H42	1.089959
C14	C15	1.485357
C15	C16	1.433038
C15	C17	1.352960
C16	H43	1.079057
C16	C18	1.352109
C17	H44	1.078750
C18	C19	1.484390
C19	H45	1.091316
C19	C20	1.511427
C19	H46	1.092532
C20	C22	1.389864
C20	C21	1.393371
C21	H47	1.084405
C21	C23	1.386515
C22	H48	1.083604
C22	C24	1.390544
C23	C25	1.390232
C23	H49	1.082593
C24	C25	1.387138
C24	H50	1.082444
C25	H51	1.082285

Solvation input


CPCM Dielectric	-0.03141363Eh
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	-1079.73784902	Eh
Nuclear Repulsion	2157.10286453	Eh
Electronic Energy	-3236.84071355	Eh
One Electron Energy	-5753.44771632	Eh
Two Electron Energy	2516.60700277	Eh
Potential Energy	-2154.59820234	Eh
Kinetic Energy	1074.86035332	Eh
Virial Ratio	2.00453779
Dispersion correction	-0.026072169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.62911	17.14995	0.52084
y	-16.90617	16.21929	-0.68688
z	11.05897	-9.60274	1.45624
μ [Debye]			4.30136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73784902	Eh
Final Single Point Energy	-1079.76392119
CPCM Dielectric	-0.03141363	Eh
Nuclear Repulsion	2157.10286453	Eh
Dispersion correction	-0.026072169	Eh

Report data

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