Resmethrin_RR_CONF679_gas

Title:	Resmethrin_RR_CONF679_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445500
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_CONF679_gas
O	1.073092	-1.431980	-1.413616
O	2.409746	-2.584309	-0.040624
O	-1.638123	-3.277161	1.549055
C	2.235193	0.972046	0.191119
C	2.691256	0.938259	-1.239162
C	2.859947	-0.288062	-0.382460
C	3.076078	1.717923	1.198330
C	0.757057	1.041240	0.488807
C	3.889881	1.684290	-1.701958
C	2.109539	-1.551211	-0.576870
C	3.872701	2.940004	-2.150523
C	5.119681	3.623739	-2.622051
C	2.623657	3.764487	-2.225057
C	0.200992	-2.559017	-1.531185
C	-0.716795	-2.646378	-0.366022
C	-1.772498	-1.738581	-0.034848
C	-0.684389	-3.549541	0.639722
C	-2.291037	-2.166968	1.138879
C	-3.389708	-1.652372	2.002824
C	-3.771168	-0.249681	1.612549
C	-4.940073	0.008052	0.908746
C	-2.930894	0.815673	1.926036
C	-5.268944	1.302220	0.527667
C	-3.254501	2.108004	1.547843
C	-4.427103	2.355445	0.846398
H	1.884417	0.874901	-1.962993
H	3.862961	-0.485881	-0.018618
H	4.142464	1.641467	0.990818
H	2.901388	1.333494	2.204648
H	2.821612	2.779786	1.196601
H	0.454773	2.083860	0.609085
H	0.516820	0.519384	1.417199
H	0.141170	0.611761	-0.296480
H	4.839319	1.157031	-1.679030
H	5.023981	3.943043	-3.662973
H	5.317991	4.525715	-2.037649
H	5.993779	2.977867	-2.549686
H	1.754698	3.255836	-1.812046
H	2.748548	4.704190	-1.681404
H	2.395833	4.034201	-3.259594
H	0.773650	-3.479741	-1.650882
H	-0.352819	-2.381844	-2.452882
H	-2.092844	-0.874538	-0.594445
H	-0.041559	-4.391341	0.838823
H	-3.071130	-1.676364	3.049595
H	-4.262934	-2.309382	1.938854
H	-5.602163	-0.810950	0.653953
H	-2.009528	0.627815	2.465020
H	-6.185222	1.485651	-0.018261
H	-2.590881	2.924567	1.801298
H	-4.682607	3.364974	0.552506

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	1.337379
O1	C14	1.429893
O2	C10	1.202071
O3	C18	1.351691
O3	C17	1.345617
C4	C6	1.518941
C4	C8	1.509401
C4	C5	1.501612
C4	C7	1.509269
C5	C6	1.505410
C5	H26	1.085788
C5	C9	1.485747
C6	H27	1.085150
C6	C10	1.482043
C7	H28	1.089076
C7	H30	1.091929
C7	H29	1.091319
C8	H32	1.091769
C8	H31	1.092199
C8	H33	1.086483
C9	C11	1.333538
C9	H34	1.086260
C11	C13	1.498479
C11	C12	1.498263
C12	H36	1.092892
C12	H35	1.092992
C12	H37	1.089236
C13	H40	1.093122
C13	H39	1.092794
C13	H38	1.088299
C14	H42	1.089781
C14	C15	1.485789
C14	H41	1.090870
C15	C17	1.352137
C15	C16	1.431181
C16	H43	1.078119
C16	C18	1.352787
C17	H44	1.077729
C18	C19	1.489392
C19	H45	1.094439
C19	H46	1.094659
C19	C20	1.505114
C20	C21	1.388562
C20	C22	1.392592
C21	H47	1.083534
C21	C23	1.388614
C22	H48	1.083840
C22	C24	1.384872
C23	C25	1.385485
C23	H49	1.082243
C24	H50	1.082315
C24	C25	1.388614
C25	H51	1.082037

Total SCF energy

	Value	Units
Total Energy	-1079.72906281	Eh
Nuclear Repulsion	2144.79754810	Eh
Electronic Energy	-3224.52661091	Eh
One Electron Energy	-5727.72449097	Eh
Two Electron Energy	2503.19788006	Eh
Potential Energy	-2154.64499886	Eh
Kinetic Energy	1074.91593605	Eh
Virial Ratio	2.00447768
Dispersion correction	-0.025777478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08038	-14.63033	-0.54995
y	25.23702	-24.23253	1.00449
z	-5.43701	5.09383	-0.34318
μ [Debye]			3.03872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72906281	Eh
Final Single Point Energy	-1079.75484029
Nuclear Repulsion	2144.7975481	Eh
Dispersion correction	-0.025777478	Eh

Report data

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