Resmethrin_RR_CONF13_gas

Title:	Resmethrin_RR_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416454
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_CONF13_gas
O	1.729710	-2.113326	-1.118677
O	2.031723	-1.887638	1.085835
O	-2.055079	-2.716993	1.061280
C	3.637471	0.674851	0.411555
C	2.200815	1.077484	0.482011
C	2.609653	-0.093900	-0.393754
C	4.578236	1.524921	-0.409684
C	4.298211	0.071497	1.626910
C	1.720209	2.354917	-0.102521
C	2.120050	-1.439357	-0.026603
C	0.739599	2.521567	-0.992066
C	0.376415	3.889520	-1.486218
C	-0.075767	1.410265	-1.577443
C	0.973930	-3.307253	-0.900328
C	-0.367766	-2.975363	-0.351757
C	-1.351848	-2.127554	-0.949531
C	-0.856739	-3.294375	0.867790
C	-2.348131	-1.994405	-0.043203
C	-3.565716	-1.140220	-0.007941
C	-3.256715	0.318134	0.260929
C	-2.266250	0.691838	1.165701
C	-3.965998	1.316474	-0.397058
C	-1.992246	2.029179	1.402373
C	-3.697685	2.657488	-0.158292
C	-2.708426	3.018423	0.742928
H	1.703829	0.776180	1.402184
H	2.619021	0.100676	-1.459987
H	4.967108	2.353424	0.185834
H	4.094541	1.950210	-1.288841
H	5.431073	0.934006	-0.748105
H	3.605812	-0.478534	2.257056
H	4.744851	0.866380	2.227646
H	5.100104	-0.610360	1.337843
H	2.225569	3.245011	0.264815
H	-0.670020	4.113569	-1.265222
H	0.993333	4.668276	-1.039072
H	0.486785	3.955432	-2.571735
H	0.094014	0.451020	-1.097288
H	-1.140177	1.637079	-1.485416
H	0.132093	1.300106	-2.645936
H	1.506698	-3.996306	-0.241987
H	0.901351	-3.767680	-1.885504
H	-1.302451	-1.649257	-1.914763
H	-0.459884	-3.881528	1.679414
H	-4.252065	-1.518487	0.754989
H	-4.094810	-1.226017	-0.959331
H	-1.689043	-0.064549	1.682678
H	-4.735737	1.045018	-1.110255
H	-1.207783	2.300313	2.096215
H	-4.260611	3.419362	-0.681975
H	-2.492307	4.062423	0.928270

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	1.341352
O1	C14	1.429805
O2	C10	1.202612
O3	C17	1.344183
O3	C18	1.351997
C4	C8	1.509205
C4	C6	1.515226
C4	C7	1.510659
C4	C5	1.493673
C5	H26	1.088346
C5	C9	1.484754
C5	C6	1.518635
C6	C10	1.478095
C6	H27	1.083882
C7	H28	1.091916
C7	H29	1.089839
C7	H30	1.091348
C8	H33	1.091568
C8	H31	1.085834
C8	H32	1.091884
C9	H34	1.087470
C9	C11	1.334413
C11	C12	1.499128
C11	C13	1.497491
C12	H36	1.089490
C12	H37	1.093103
C12	H35	1.092732
C13	H40	1.094083
C13	H38	1.086060
C13	H39	1.092191
C14	H42	1.089877
C14	H41	1.091810
C14	C15	1.487020
C15	C16	1.429871
C15	C17	1.352094
C16	H43	1.078370
C16	C18	1.353417
C17	H44	1.077486
C18	C19	1.487746
C19	C20	1.514784
C19	H46	1.091991
C19	H45	1.093720
C20	C21	1.392583
C20	C22	1.390220
C21	C23	1.385486
C21	H47	1.082846
C22	C24	1.388279
C22	H48	1.083899
C23	H49	1.081810
C23	C25	1.387943
C24	C25	1.386039
C24	H50	1.082396
C25	H51	1.082125

Total SCF energy

	Value	Units
Total Energy	-1079.72811366	Eh
Nuclear Repulsion	2260.48774551	Eh
Electronic Energy	-3340.21585916	Eh
One Electron Energy	-5959.43504008	Eh
Two Electron Energy	2619.21918091	Eh
Potential Energy	-2154.64325370	Eh
Kinetic Energy	1074.91514004	Eh
Virial Ratio	2.00447754
Dispersion correction	-0.030149583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.47360	-11.74507	-0.27148
y	18.72637	-18.36968	0.35669
z	-5.27523	4.58817	-0.68706
μ [Debye]			2.08517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72811366	Eh
Final Single Point Energy	-1079.75826324
Nuclear Repulsion	2260.48774551	Eh
Dispersion correction	-0.030149583	Eh

Report data

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