Resmethrin_RR_CONF633_gas

Title:	Resmethrin_RR_CONF633_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405398
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_CONF633_gas
O	1.343741	-1.423121	-1.215337
O	2.219954	-1.695729	0.825839
O	-2.048288	-2.367368	1.357951
C	1.624175	1.583354	-0.265720
C	2.389972	1.233772	-1.501821
C	2.542451	0.373792	-0.269183
C	2.082293	2.747443	0.579448
C	0.125557	1.397970	-0.256574
C	3.531608	2.054552	-1.983796
C	2.029975	-1.009476	-0.143114
C	4.627738	1.571217	-2.570203
C	5.723386	2.475211	-3.048475
C	4.855932	0.109815	-2.809018
C	0.647007	-2.668242	-1.094769
C	-0.612825	-2.492061	-0.326299
C	-1.844281	-1.936555	-0.798953
C	-0.806589	-2.727253	0.992413
C	-2.676318	-1.881240	0.266999
C	-4.045650	-1.336617	0.453984
C	-4.035269	-0.088595	1.306207
C	-3.469338	1.084378	0.815654
C	-4.550251	-0.094926	2.595043
C	-3.421616	2.227061	1.596430
C	-4.503888	1.048306	3.381709
C	-3.939635	2.211931	2.884666
H	1.787323	0.789660	-2.289360
H	3.455995	0.509318	0.299101
H	3.167337	2.850347	0.593072
H	1.748147	2.624628	1.610858
H	1.664317	3.684910	0.205948
H	-0.362000	2.321614	-0.576819
H	-0.239579	1.163648	0.744999
H	-0.208516	0.604018	-0.921093
H	3.440908	3.131328	-1.870319
H	6.671282	2.231992	-2.561399
H	5.888131	2.360358	-4.122775
H	5.505251	3.524468	-2.852929
H	5.782326	-0.222653	-2.333382
H	4.045224	-0.514727	-2.439934
H	4.969329	-0.089489	-3.877987
H	1.287543	-3.424397	-0.639701
H	0.439999	-2.971468	-2.120535
H	-2.071739	-1.614461	-1.803101
H	-0.160846	-3.116480	1.762026
H	-4.699644	-2.089394	0.902480
H	-4.458523	-1.116896	-0.532805
H	-3.051811	1.098886	-0.184679
H	-4.987599	-1.003028	2.992361
H	-2.978021	3.131188	1.199755
H	-4.905981	1.026318	4.386183
H	-3.900809	3.103057	3.497142

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	C14	1.431887
O1	C10	1.338537
O2	C10	1.202458
O3	C17	1.343485
O3	C18	1.349414
C4	C5	1.495526
C4	C7	1.509730
C4	C6	1.518645
C4	C8	1.510068
C5	C9	1.486376
C5	H26	1.086572
C5	C6	1.510699
C6	H27	1.084378
C6	C10	1.480525
C7	H29	1.091120
C7	H28	1.089998
C7	H30	1.092269
C8	H32	1.091503
C8	H33	1.087911
C8	H31	1.092423
C9	H34	1.086531
C9	C11	1.333787
C11	C12	1.498797
C11	C13	1.498266
C12	H36	1.092910
C12	H35	1.093117
C12	H37	1.089386
C13	H40	1.093287
C13	H38	1.093147
C13	H39	1.087899
C14	H42	1.089493
C14	H41	1.090479
C14	C15	1.486191
C15	C16	1.431249
C15	C17	1.353463
C16	H43	1.078793
C16	C18	1.353366
C17	H44	1.077398
C18	C19	1.485479
C19	C20	1.511275
C19	H45	1.093403
C19	H46	1.092014
C20	C21	1.391685
C20	C22	1.387928
C21	H47	1.084069
C21	C23	1.384779
C22	H48	1.083413
C22	C24	1.388514
C23	H49	1.082392
C23	C25	1.388569
C24	C25	1.385444
C24	H50	1.082188
C25	H51	1.082007

Total SCF energy

	Value	Units
Total Energy	-1079.72861354	Eh
Nuclear Repulsion	2157.73251364	Eh
Electronic Energy	-3237.46112718	Eh
One Electron Energy	-5753.72407765	Eh
Two Electron Energy	2516.26295047	Eh
Potential Energy	-2154.64536561	Eh
Kinetic Energy	1074.91675207	Eh
Virial Ratio	2.00447650
Dispersion correction	-0.026140249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.93109	-17.26172	-0.33063
y	16.72461	-16.32788	0.39674
z	-10.39626	9.67053	-0.72573
μ [Debye]			2.26406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72861354	Eh
Final Single Point Energy	-1079.75475379
Nuclear Repulsion	2157.73251364	Eh
Dispersion correction	-0.026140249	Eh

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