Resmethrin_RR_CONF383_gas

Title:	Resmethrin_RR_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409569
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_CONF383_gas
O	1.002513	-1.298977	-0.561921
O	2.281979	-0.839701	1.214796
O	-1.812578	-0.307234	2.673720
C	4.282052	0.032401	-1.048935
C	3.690315	1.233677	-0.379809
C	2.772975	0.159347	-0.902095
C	4.812207	0.167015	-2.455713
C	5.054557	-0.960839	-0.215791
C	3.676746	2.582392	-1.005245
C	2.020504	-0.689504	0.048213
C	4.740762	3.377200	-1.126796
C	4.634525	4.740725	-1.739689
C	6.111685	2.993915	-0.659205
C	0.190853	-2.167200	0.235992
C	-0.827665	-1.433647	1.037805
C	-2.188764	-1.175252	0.676348
C	-0.666411	-0.877951	2.262765
C	-2.737976	-0.491490	1.707262
C	-4.094800	0.072935	1.951513
C	-5.094385	-0.441624	0.952546
C	-5.378130	0.273149	-0.205077
C	-5.732160	-1.660719	1.158351
C	-6.282045	-0.216202	-1.137351
C	-6.637806	-2.152165	0.231671
C	-6.915219	-1.430236	-0.920612
H	3.782625	1.230436	0.703956
H	2.244899	0.373487	-1.825337
H	4.816591	-0.802607	-2.956457
H	5.838353	0.539578	-2.444205
H	4.223591	0.855975	-3.059282
H	4.978835	-1.966407	-0.634226
H	4.718149	-1.000946	0.816990
H	6.112614	-0.689798	-0.211872
H	2.716770	2.945685	-1.361262
H	4.938237	5.514163	-1.029753
H	5.295845	4.836170	-2.604714
H	3.619976	4.966517	-2.065769
H	6.148662	1.996411	-0.226155
H	6.827479	3.030770	-1.484536
H	6.473532	3.698765	0.093702
H	0.821433	-2.784605	0.876975
H	-0.300125	-2.821702	-0.483062
H	-2.691267	-1.473298	-0.229880
H	0.180210	-0.812628	2.925536
H	-4.057327	1.166578	1.912873
H	-4.416541	-0.180337	2.966131
H	-4.888352	1.223998	-0.379062
H	-5.516189	-2.231817	2.053677
H	-6.493908	0.354736	-2.031987
H	-7.129616	-3.099570	0.410206
H	-7.623989	-1.811360	-1.643896

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	1.334176
O1	C14	1.431527
O2	C10	1.204925
O3	C17	1.344731
O3	C18	1.350686
C4	C6	1.521509
C4	C7	1.509374
C4	C8	1.509112
C4	C5	1.496979
C5	H26	1.087694
C5	C9	1.486737
C5	C6	1.506147
C6	C10	1.479813
C6	H27	1.084941
C7	H29	1.091747
C7	H28	1.091298
C7	H30	1.088775
C8	H31	1.091782
C8	H33	1.092229
C8	H32	1.086929
C9	C11	1.333651
C9	H34	1.086409
C11	C12	1.498708
C11	C13	1.498325
C12	H35	1.092912
C12	H37	1.089321
C12	H36	1.093033
C13	H40	1.092985
C13	H38	1.088078
C13	H39	1.093111
C14	C15	1.489424
C14	H41	1.090724
C14	H42	1.089252
C15	C16	1.431785
C15	C17	1.354743
C16	C18	1.353495
C16	H43	1.078235
C17	H44	1.077172
C18	C19	1.489700
C19	H45	1.094967
C19	H46	1.094127
C19	C20	1.503954
C20	C21	1.389785
C20	C22	1.391152
C21	C23	1.387682
C21	H47	1.083636
C22	H48	1.083700
C22	C24	1.385803
C23	H49	1.082234
C23	C25	1.386277
C24	C25	1.387766
C24	H50	1.082279
C25	H51	1.082012

Total SCF energy

	Value	Units
Total Energy	-1079.73272667	Eh
Nuclear Repulsion	2034.98581358	Eh
Electronic Energy	-3114.71854025	Eh
One Electron Energy	-5508.35710008	Eh
Two Electron Energy	2393.63855982	Eh
Potential Energy	-2154.63585299	Eh
Kinetic Energy	1074.90312632	Eh
Virial Ratio	2.00449306
Dispersion correction	-0.022765877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.78195	-28.84011	-0.05815
y	12.41090	-12.29566	0.11524
z	-12.77149	12.07469	-0.69680
μ [Debye]			1.80125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73272667	Eh
Final Single Point Energy	-1079.75549255
Nuclear Repulsion	2034.98581358	Eh
Dispersion correction	-0.022765877	Eh

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