Resmethrin_RR_CONF309_gas

Title:	Resmethrin_RR_CONF309_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445556
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_CONF309_gas
O	1.738887	-1.874342	-0.321661
O	2.053716	-0.472163	1.393735
O	-2.618449	-1.152261	-0.712196
C	4.766072	0.134334	-0.049903
C	3.762430	1.179452	-0.399658
C	3.402117	-0.283177	-0.572007
C	5.916687	-0.111869	-0.997641
C	5.136025	-0.074614	1.398195
C	3.917376	2.061038	-1.584917
C	2.352497	-0.860425	0.292433
C	2.942836	2.413504	-2.424813
C	3.207428	3.328745	-3.582091
C	1.525574	1.944320	-2.297613
C	0.622594	-2.475422	0.341899
C	-0.634733	-1.715483	0.109588
C	-1.048806	-0.474103	0.692786
C	-1.634134	-2.066319	-0.733366
C	-2.256594	-0.183877	0.155984
C	-3.216599	0.927787	0.378759
C	-4.467965	0.475927	1.094219
C	-5.686268	0.402396	0.432785
C	-4.409885	0.107292	2.434755
C	-6.828239	-0.025342	1.096381
C	-5.547054	-0.316998	3.101410
C	-6.761951	-0.385085	2.432716
H	3.283590	1.640881	0.461221
H	3.394895	-0.653496	-1.590590
H	6.300560	-1.126332	-0.879099
H	6.738725	0.577012	-0.792018
H	5.631703	0.015897	-2.041897
H	5.438338	-1.107422	1.578863
H	4.324253	0.160437	2.080637
H	5.983251	0.563839	1.653900
H	4.910530	2.469015	-1.752778
H	2.614299	4.242973	-3.501961
H	4.256204	3.614902	-3.648547
H	2.926043	2.858006	-4.527178
H	1.237040	1.340025	-3.161589
H	1.343431	1.353110	-1.403673
H	0.841362	2.795851	-2.275265
H	0.827429	-2.583125	1.408116
H	0.544587	-3.473111	-0.089578
H	-0.509236	0.112853	1.417080
H	-1.770562	-2.913162	-1.386991
H	-3.481825	1.393412	-0.574582
H	-2.706717	1.695193	0.964772
H	-5.745023	0.680924	-0.612568
H	-3.462049	0.147752	2.958917
H	-7.770330	-0.077480	0.566398
H	-5.485790	-0.596494	4.145102
H	-7.651031	-0.717384	2.952221

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	1.334787
O1	C14	1.430985
O2	C10	1.205356
O3	C18	1.349979
O3	C17	1.343438
C4	C8	1.509143
C4	C6	1.518974
C4	C7	1.510873
C4	C5	1.490603
C5	C9	1.485275
C5	H26	1.087804
C5	C6	1.516184
C6	H27	1.083836
C6	C10	1.477218
C7	H30	1.089959
C7	H28	1.091121
C7	H29	1.092055
C8	H33	1.091237
C8	H32	1.086255
C8	H31	1.091204
C9	H34	1.086728
C9	C11	1.333936
C11	C12	1.498989
C11	C13	1.498314
C12	H36	1.089143
C12	H37	1.092686
C12	H35	1.092719
C13	H38	1.093105
C13	H39	1.087122
C13	H40	1.092589
C14	C15	1.487396
C14	H42	1.089789
C14	H41	1.091044
C15	C16	1.432690
C15	C17	1.353684
C16	C18	1.353196
C16	H43	1.077151
C17	H44	1.078416
C18	C19	1.485609
C19	H46	1.091926
C19	H45	1.093623
C19	C20	1.510622
C20	C22	1.391511
C20	C21	1.388223
C21	H47	1.083417
C21	C23	1.388315
C22	H48	1.083871
C22	C24	1.384776
C23	H49	1.082190
C23	C25	1.385496
C24	H50	1.082203
C24	C25	1.388439
C25	H51	1.082022

Total SCF energy

	Value	Units
Total Energy	-1079.73227073	Eh
Nuclear Repulsion	2085.37961821	Eh
Electronic Energy	-3165.11188894	Eh
One Electron Energy	-5609.13452616	Eh
Two Electron Energy	2444.02263722	Eh
Potential Energy	-2154.64999741	Eh
Kinetic Energy	1074.91772668	Eh
Virial Ratio	2.00447899
Dispersion correction	-0.023278773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.99619	-21.91608	0.08011
y	11.26231	-11.28963	-0.02732
z	-8.52244	7.95884	-0.56360
μ [Debye]			1.44861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73227073	Eh
Final Single Point Energy	-1079.7555495
Nuclear Repulsion	2085.37961821	Eh
Dispersion correction	-0.023278773	Eh

Report data

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