Resmethrin_RS_CONF25_gas

Title:	Resmethrin_RS_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404903
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_RS_CONF25_gas
O	1.615297	1.298323	-1.502403
O	2.771265	1.507147	0.398977
O	-1.316201	1.718324	1.753786
C	4.453778	-0.907090	-0.517799
C	3.193782	-1.526565	-0.016042
C	3.134012	-0.381732	-1.034822
C	5.336629	-0.089697	0.393846
C	5.245983	-1.710109	-1.525094
C	2.695427	-1.340431	1.368062
C	2.530631	0.898216	-0.609668
C	1.423888	-1.499267	1.736489
C	0.985140	-1.271056	3.150332
C	0.328616	-1.854357	0.778417
C	0.814186	2.424985	-1.138556
C	-0.240135	2.049919	-0.157113
C	-1.472188	1.371313	-0.425578
C	-0.206938	2.224904	1.184057
C	-2.083532	1.197154	0.769488
C	-3.366984	0.560221	1.175859
C	-4.035626	-0.117681	0.011617
C	-5.051392	0.514188	-0.695021
C	-3.623486	-1.382587	-0.396307
C	-5.649594	-0.105222	-1.783286
C	-4.217735	-2.004757	-1.482622
C	-5.234081	-1.366670	-2.179681
H	2.947356	-2.488391	-0.458465
H	2.870729	-0.673568	-2.045102
H	4.790358	0.478640	1.139268
H	6.035225	-0.751747	0.909673
H	5.927443	0.619441	-0.188297
H	4.600394	-2.294687	-2.182144
H	5.854331	-1.057685	-2.153823
H	5.917195	-2.406008	-1.018387
H	3.418158	-1.049235	2.122378
H	0.231938	-0.479858	3.194050
H	1.814078	-0.979628	3.793997
H	0.524966	-2.166817	3.575224
H	-0.265468	-2.690551	1.156564
H	0.691985	-2.120396	-0.212030
H	-0.353293	-1.008741	0.653585
H	0.367250	2.760029	-2.074038
H	1.437091	3.233735	-0.753598
H	-1.846247	1.049863	-1.384299
H	0.530084	2.655359	1.841511
H	-4.037367	1.309757	1.608122
H	-3.176526	-0.166946	1.971788
H	-5.379302	1.501299	-0.391692
H	-2.828031	-1.884101	0.142734
H	-6.442057	0.398899	-2.320696
H	-3.888622	-2.990323	-1.784860
H	-5.700530	-1.852299	-3.026601

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	1.339738
O1	C14	1.429521
O2	C10	1.202525
O3	C18	1.352500
O3	C17	1.345986
C4	C6	1.511653
C4	C7	1.509521
C4	C5	1.491006
C4	C8	1.512307
C5	C9	1.482817
C5	H26	1.087002
C5	C6	1.533665
C6	C10	1.477529
C6	H27	1.084044
C7	H30	1.091251
C7	H28	1.084930
C7	H29	1.091982
C8	H32	1.091350
C8	H33	1.091583
C8	H31	1.090977
C9	H34	1.084494
C9	C11	1.333334
C11	C12	1.497842
C11	C13	1.497869
C12	H37	1.093015
C12	H36	1.089208
C12	H35	1.093261
C13	H38	1.093230
C13	H40	1.093458
C13	H39	1.088025
C14	H42	1.090999
C14	C15	1.488455
C14	H41	1.089556
C15	C17	1.352944
C15	C16	1.431969
C16	H43	1.078145
C16	C18	1.353608
C17	H44	1.077376
C18	C19	1.489319
C19	H45	1.094563
C19	H46	1.094783
C19	C20	1.504025
C20	C22	1.391491
C20	C21	1.389380
C21	C23	1.387745
C21	H47	1.083477
C22	H48	1.083896
C22	C24	1.385752
C23	H49	1.082102
C23	C25	1.386013
C24	C25	1.387806
C24	H50	1.082129
C25	H51	1.081981

Total SCF energy

	Value	Units
Total Energy	-1079.72921380	Eh
Nuclear Repulsion	2198.75810296	Eh
Electronic Energy	-3278.48731676	Eh
One Electron Energy	-5835.96109485	Eh
Two Electron Energy	2557.47377809	Eh
Potential Energy	-2154.64297222	Eh
Kinetic Energy	1074.91375842	Eh
Virial Ratio	2.00447985
Dispersion correction	-0.027505388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.02025	-13.47468	-0.45443
y	-12.71247	12.36175	-0.35072
z	2.29695	-2.80763	-0.51069
μ [Debye]			1.95291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7292138	Eh
Final Single Point Energy	-1079.75671919
Nuclear Repulsion	2198.75810296	Eh
Dispersion correction	-0.027505388	Eh

Report data

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