Resmethrin_RR_CONF352_gas

Title:	Resmethrin_RR_CONF352_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409577
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_CONF352_gas
O	1.683097	-2.123549	-0.305730
O	0.901530	-0.865174	-1.983416
O	-2.766229	-2.221607	-0.027056
C	2.072627	1.393894	-0.094426
C	2.895708	1.224263	-1.338154
C	2.558441	0.013871	-0.498620
C	2.702357	1.983039	1.144947
C	0.617829	1.767147	-0.244891
C	4.293935	1.680073	-1.440822
C	1.625244	-1.003035	-1.032697
C	4.856455	2.315904	-2.471415
C	6.303732	2.708576	-2.433385
C	4.145192	2.698168	-3.734045
C	0.726671	-3.141256	-0.606177
C	-0.621898	-2.779284	-0.097892
C	-1.001535	-2.548193	1.262764
C	-1.738520	-2.553571	-0.825944
C	-2.312638	-2.211733	1.244003
C	-3.265430	-1.801682	2.304965
C	-3.763921	-0.382217	2.148474
C	-2.895945	0.641574	1.782645
C	-5.096277	-0.071672	2.390094
C	-3.350039	1.944678	1.661505
C	-5.554700	1.232916	2.273142
C	-4.682434	2.245539	1.906506
H	2.315973	1.279130	-2.252569
H	3.350720	-0.388569	0.123475
H	2.710615	3.073025	1.089356
H	3.729312	1.655427	1.299534
H	2.133043	1.698791	2.031637
H	0.033198	1.395663	0.599703
H	0.169355	1.377434	-1.155472
H	0.517682	2.854079	-0.260432
H	4.929219	1.462963	-0.587035
H	6.857987	2.244557	-3.253330
H	6.421960	3.788772	-2.550779
H	6.784630	2.418898	-1.499817
H	3.097623	2.407800	-3.753813
H	4.189175	3.779563	-3.885604
H	4.630090	2.244083	-4.601682
H	1.108190	-4.030688	-0.104565
H	0.696115	-3.344996	-1.678264
H	-0.372468	-2.615264	2.136092
H	-1.929989	-2.577274	-1.886250
H	-2.757575	-1.912092	3.266829
H	-4.119650	-2.484638	2.333843
H	-1.856179	0.414685	1.578323
H	-5.787326	-0.858941	2.667922
H	-2.661462	2.726908	1.368857
H	-6.596860	1.455291	2.461816
H	-5.038846	3.262334	1.807113

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	1.336929
O1	C14	1.428547
O2	C10	1.202761
O3	C17	1.343357
O3	C18	1.349605
C4	C6	1.517844
C4	C5	1.501032
C4	C7	1.509867
C4	C8	1.509435
C5	C9	1.474226
C5	C6	1.511164
C5	H26	1.084093
C6	H27	1.084742
C6	C10	1.479930
C7	H28	1.091434
C7	H30	1.091391
C7	H29	1.088974
C8	H32	1.087273
C8	H33	1.091647
C8	H31	1.092306
C9	C11	1.335227
C9	H34	1.086128
C11	C12	1.500083
C11	C13	1.498751
C12	H37	1.089369
C12	H36	1.092970
C12	H35	1.093079
C13	H40	1.092755
C13	H39	1.092849
C13	H38	1.087247
C14	H42	1.091702
C14	H41	1.090074
C14	C15	1.485939
C15	C17	1.351980
C15	C16	1.431402
C16	H43	1.078390
C16	C18	1.353717
C17	H44	1.077716
C18	C19	1.483777
C19	C20	1.512569
C19	H45	1.093293
C19	H46	1.094054
C20	C22	1.389241
C20	C21	1.391173
C21	C23	1.385264
C21	H47	1.083669
C22	C24	1.387724
C22	H48	1.083757
C23	C25	1.387739
C23	H49	1.082435
C24	H50	1.082195
C24	C25	1.385884
C25	H51	1.082026

Total SCF energy

	Value	Units
Total Energy	-1079.73212597	Eh
Nuclear Repulsion	2112.61425867	Eh
Electronic Energy	-3192.34638464	Eh
One Electron Energy	-5663.51296368	Eh
Two Electron Energy	2471.16657905	Eh
Potential Energy	-2154.65198337	Eh
Kinetic Energy	1074.91985740	Eh
Virial Ratio	2.00447686
Dispersion correction	-0.023607662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.01366	-20.68851	0.32514
y	19.75228	-19.72169	0.03059
z	-4.29278	4.84538	0.55260
μ [Debye]			1.63154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73212597	Eh
Final Single Point Energy	-1079.75573363
Nuclear Repulsion	2112.61425867	Eh
Dispersion correction	-0.023607662	Eh

Report data

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