Resmethrin_RR_CONF25_gas

Title:	Resmethrin_RR_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409610
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_CONF25_gas
O	1.909898	-2.233888	-0.835853
O	2.118699	-1.676805	1.321527
O	-2.396117	-2.130387	-0.842121
C	3.995253	0.601567	0.208818
C	2.611831	1.109358	0.427629
C	2.822370	-0.154915	-0.385669
C	4.871839	1.304795	-0.800502
C	4.762261	0.034728	1.377683
C	2.072876	2.328914	-0.224418
C	2.276215	-1.414573	0.155928
C	0.857519	2.407522	-0.769791
C	0.358293	3.674564	-1.393416
C	-0.091138	1.244453	-0.816543
C	1.043456	-3.322510	-0.502283
C	-0.353457	-2.833580	-0.335770
C	-0.970097	-2.298550	0.840467
C	-1.275418	-2.698902	-1.318229
C	-2.204959	-1.884985	0.472831
C	-3.299092	-1.189505	1.202405
C	-3.375319	0.280318	0.858828
C	-3.968463	0.704452	-0.326575
C	-2.824064	1.232975	1.707440
C	-4.007966	2.050960	-0.654464
C	-2.864006	2.581394	1.384533
C	-3.456084	2.994680	0.200777
H	2.222757	0.910324	1.424092
H	2.708948	-0.049366	-1.458287
H	5.403671	2.137282	-0.335091
H	4.299056	1.704778	-1.637247
H	5.619782	0.620375	-1.204350
H	5.501355	-0.694975	1.041372
H	4.119093	-0.452873	2.105875
H	5.300542	0.835866	1.887957
H	2.707504	3.210968	-0.223147
H	-0.539619	4.027210	-0.880057
H	1.101920	4.470513	-1.365658
H	0.073761	3.512747	-2.436295
H	0.052086	0.658628	-1.728923
H	0.027932	0.563247	0.023957
H	-1.127612	1.581867	-0.817001
H	1.394765	-3.843123	0.389113
H	1.116438	-4.006921	-1.346715
H	-0.531034	-2.223647	1.821339
H	-1.268028	-2.956932	-2.365286
H	-3.120688	-1.310624	2.271720
H	-4.256893	-1.673598	0.991210
H	-4.402212	-0.024005	-1.000549
H	-2.353276	0.917613	2.630954
H	-4.472525	2.364823	-1.580206
H	-2.428953	3.308615	2.057367
H	-3.489972	4.046024	-0.053526

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	1.337570
O1	C14	1.430765
O2	C10	1.205072
O3	C17	1.343821
O3	C18	1.351245
C4	C8	1.508593
C4	C6	1.517015
C4	C5	1.489828
C4	C7	1.510516
C5	C9	1.484235
C5	H26	1.088086
C5	C6	1.517948
C6	C10	1.475924
C6	H27	1.083750
C7	H30	1.091303
C7	H28	1.092011
C7	H29	1.090050
C8	H32	1.087053
C8	H31	1.091710
C8	H33	1.091764
C9	H34	1.086634
C9	C11	1.334430
C11	C12	1.497842
C11	C13	1.501621
C12	H36	1.089627
C12	H37	1.093042
C12	H35	1.092768
C13	H38	1.093682
C13	H39	1.088421
C13	H40	1.090012
C14	H42	1.089408
C14	H41	1.090432
C14	C15	1.489344
C15	C16	1.431794
C15	C17	1.354022
C16	H43	1.077264
C16	C18	1.353173
C17	H44	1.078407
C18	C19	1.487648
C19	H45	1.090840
C19	C20	1.511369
C19	H46	1.093770
C20	C22	1.389813
C20	C21	1.391722
C21	C23	1.386418
C21	H47	1.083065
C22	H48	1.083500
C22	C24	1.387119
C23	H49	1.082277
C23	C25	1.388027
C24	C25	1.386593
C24	H50	1.082048
C25	H51	1.082193

Total SCF energy

	Value	Units
Total Energy	-1079.73012354	Eh
Nuclear Repulsion	2233.62768562	Eh
Electronic Energy	-3313.35780916	Eh
One Electron Energy	-5905.78522692	Eh
Two Electron Energy	2592.42741776	Eh
Potential Energy	-2154.64516412	Eh
Kinetic Energy	1074.91504057	Eh
Virial Ratio	2.00447950
Dispersion correction	-0.028945764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.57603	-12.88436	-0.30833
y	16.29372	-16.09359	0.20013
z	-2.27610	1.79750	-0.47860
μ [Debye]			1.53390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73012354	Eh
Final Single Point Energy	-1079.75906931
Nuclear Repulsion	2233.62768562	Eh
Dispersion correction	-0.028945764	Eh

Report data

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