Resmethrin_RR_CONF1075_water

Title:	Resmethrin_RR_CONF1075_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405103
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF1075_water
O	0.983177	0.602902	-0.640324
O	2.264318	2.389550	-1.030663
O	-3.294159	-0.537739	-0.709677
C	4.406986	0.551714	0.404098
C	4.659913	0.597367	-1.063180
C	3.268496	0.262528	-0.567089
C	4.882605	-0.642409	1.195562
C	4.434994	1.835418	1.196063
C	5.471405	-0.437461	-1.755814
C	2.160973	1.209368	-0.772786
C	5.244658	-0.896775	-2.989350
C	6.134599	-1.928776	-3.611501
C	4.106747	-0.436831	-3.847144
C	-0.199783	1.408450	-0.761877
C	-1.360897	0.529093	-0.485569
C	-1.625106	-0.214435	0.710910
C	-2.405343	0.288014	-1.308715
C	-2.807324	-0.843854	0.520829
C	-3.640156	-1.714561	1.390834
C	-4.811277	-0.963501	1.978940
C	-5.996750	-0.815173	1.264438
C	-4.705248	-0.371340	3.234175
C	-7.052947	-0.084941	1.792842
C	-5.760646	0.356829	3.766173
C	-6.937602	0.504832	3.044825
H	4.745005	1.602061	-1.471355
H	2.978145	-0.780527	-0.621567
H	5.922052	-0.511500	1.503061
H	4.815986	-1.572569	0.631475
H	4.284333	-0.761675	2.100447
H	3.752331	1.787635	2.046588
H	4.178085	2.711313	0.604713
H	5.439703	1.995544	1.591926
H	6.329679	-0.823457	-1.212542
H	5.565184	-2.820597	-3.885398
H	6.583509	-1.554455	-4.534944
H	6.939862	-2.234479	-2.943921
H	3.490975	0.326133	-3.374191
H	4.479007	-0.028155	-4.789834
H	3.459544	-1.276805	-4.112371
H	-0.269331	1.836199	-1.764027
H	-0.154640	2.230145	-0.043700
H	-1.012481	-0.268300	1.597146
H	-2.643105	0.622258	-2.306517
H	-3.004072	-2.094335	2.190886
H	-3.993306	-2.579994	0.824534
H	-6.099171	-1.278078	0.290162
H	-3.788337	-0.482264	3.801043
H	-7.969330	0.020290	1.226628
H	-5.663813	0.807029	4.745777
H	-7.761818	1.071830	3.457692

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	1.331372
O1	C14	1.436342
O2	C10	1.212440
O3	C18	1.358256
O3	C17	1.353037
C4	C6	1.524137
C4	C8	1.508605
C4	C5	1.489618
C4	C7	1.509489
C5	C9	1.486314
C5	C6	1.514683
C5	H26	1.087776
C6	C10	1.471538
C6	H27	1.084083
C7	H29	1.089876
C7	H28	1.091853
C7	H30	1.091316
C8	H33	1.091690
C8	H32	1.087607
C8	H31	1.091652
C9	H34	1.086633
C9	C11	1.335663
C11	C12	1.498030
C11	C13	1.497398
C12	H36	1.092878
C12	H37	1.089755
C12	H35	1.092977
C13	H39	1.092821
C13	H38	1.088565
C13	H40	1.093057
C14	H42	1.092245
C14	H41	1.091838
C14	C15	1.482498
C15	C17	1.351501
C15	C16	1.433249
C16	C18	1.352752
C16	H43	1.078715
C17	H44	1.078823
C18	C19	1.486152
C19	H45	1.090373
C19	C20	1.510458
C19	H46	1.092879
C20	C22	1.391945
C20	C21	1.392071
C21	C23	1.388525
C21	H47	1.083506
C22	H48	1.083683
C22	C24	1.388206
C23	C25	1.388740
C23	H49	1.082326
C24	C25	1.388335
C24	H50	1.082442
C25	H51	1.082256

Solvation input


CPCM Dielectric	-0.03047684Eh
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	-1079.74046263	Eh
Nuclear Repulsion	2015.56268221	Eh
Electronic Energy	-3095.30314484	Eh
One Electron Energy	-5470.14680734	Eh
Two Electron Energy	2374.84366250	Eh
Potential Energy	-2154.59789852	Eh
Kinetic Energy	1074.85743589	Eh
Virial Ratio	2.00454295
Dispersion correction	-0.021811766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.73335	-28.69650	0.03685
y	-4.74342	3.59450	-1.14892
z	-4.02831	4.40549	0.37718
μ [Debye]			3.07508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74046263	Eh
Final Single Point Energy	-1079.7622744
CPCM Dielectric	-0.03047684	Eh
Nuclear Repulsion	2015.56268221	Eh
Dispersion correction	-0.021811766	Eh

Report data

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