Resmethrin_RR_CONF53_gas

Title:	Resmethrin_RR_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416366
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_CONF53_gas
O	1.714437	-2.261915	-0.247637
O	0.906110	-1.178261	-2.033862
O	-2.060730	-3.309021	1.634185
C	1.435753	1.263752	-0.138697
C	2.464138	1.232114	-1.232006
C	2.221608	-0.009345	-0.416070
C	1.765556	1.972272	1.152746
C	-0.022028	1.371425	-0.514860
C	3.759058	1.942002	-1.114313
C	1.547009	-1.179745	-1.014514
C	4.092230	3.059817	-1.761691
C	5.439442	3.692187	-1.582200
C	3.177779	3.775839	-2.708432
C	0.891883	-3.401015	-0.520998
C	-0.438951	-3.227591	0.121973
C	-1.503384	-2.364819	-0.287945
C	-0.843810	-3.769285	1.295132
C	-2.454796	-2.447112	0.670562
C	-3.738201	-1.716469	0.871243
C	-3.504958	-0.245808	1.127852
C	-3.925833	0.713854	0.217077
C	-2.832238	0.169835	2.274653
C	-3.683577	2.062736	0.442688
C	-2.590917	1.514004	2.504065
C	-3.016202	2.466520	1.586948
H	2.044039	1.183551	-2.231903
H	2.964481	-0.255316	0.335574
H	2.806871	1.849391	1.448542
H	1.139476	1.595313	1.963353
H	1.578208	3.043340	1.056875
H	-0.241689	0.934459	-1.485575
H	-0.310576	2.423651	-0.551746
H	-0.661388	0.887848	0.226523
H	4.492776	1.507637	-0.440932
H	5.976124	3.752119	-2.532531
H	5.347534	4.716532	-1.212203
H	6.062933	3.137429	-0.882020
H	3.612430	3.823666	-3.709985
H	2.196967	3.313112	-2.790399
H	3.027246	4.809418	-2.387360
H	1.421806	-4.248445	-0.087146
H	0.804509	-3.566203	-1.595323
H	-1.534666	-1.746130	-1.169030
H	-0.383050	-4.470885	1.971978
H	-4.280815	-2.163696	1.707537
H	-4.374479	-1.839269	-0.007842
H	-4.447060	0.406018	-0.681645
H	-2.489692	-0.567180	2.991526
H	-4.016533	2.796576	-0.279530
H	-2.067778	1.820793	3.400545
H	-2.825254	3.516652	1.764253

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	1.336871
O1	C14	1.431387
O2	C10	1.204086
O3	C17	1.344505
O3	C18	1.351571
C4	C6	1.521604
C4	C5	1.501300
C4	C7	1.509502
C4	C8	1.509377
C5	C6	1.505255
C5	H26	1.085650
C5	C9	1.481422
C6	H27	1.085049
C6	C10	1.477517
C7	H28	1.089464
C7	H30	1.091548
C7	H29	1.091402
C8	H33	1.091914
C8	H32	1.091696
C8	H31	1.086958
C9	C11	1.334021
C9	H34	1.086488
C11	C12	1.499029
C11	C13	1.498408
C12	H36	1.092990
C12	H37	1.089380
C12	H35	1.093045
C13	H38	1.092848
C13	H40	1.092718
C13	H39	1.087579
C14	H42	1.090457
C14	H41	1.089580
C14	C15	1.488155
C15	C16	1.430184
C15	C17	1.354122
C16	H43	1.077063
C16	C18	1.353031
C17	H44	1.078268
C18	C19	1.490383
C19	C20	1.510991
C19	H46	1.092117
C19	H45	1.092625
C20	C22	1.393005
C20	C21	1.388380
C21	H47	1.083578
C21	C23	1.388910
C22	C24	1.384795
C22	H48	1.083714
C23	C25	1.384833
C23	H49	1.082118
C24	H50	1.082345
C24	C25	1.388977
C25	H51	1.081978

Total SCF energy

	Value	Units
Total Energy	-1079.73037957	Eh
Nuclear Repulsion	2178.47580812	Eh
Electronic Energy	-3258.20618768	Eh
One Electron Energy	-5795.39250655	Eh
Two Electron Energy	2537.18631887	Eh
Potential Energy	-2154.64260133	Eh
Kinetic Energy	1074.91222176	Eh
Virial Ratio	2.00448237
Dispersion correction	-0.026611177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.59826	-14.58402	0.01424
y	24.80612	-24.47811	0.32800
z	-4.58723	5.07656	0.48933
μ [Debye]			1.49780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73037957	Eh
Final Single Point Energy	-1079.75699074
Nuclear Repulsion	2178.47580812	Eh
Dispersion correction	-0.026611177	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License