Resmethrin_RR_CONF225_gas

Title:	Resmethrin_RR_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409618
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_CONF225_gas
O	1.190576	-0.633981	1.185467
O	1.986812	-1.632122	-0.652063
O	-2.314200	-2.436351	-0.826169
C	2.478529	1.356538	-1.507359
C	3.766765	0.705285	-1.101303
C	2.569970	0.638598	-0.174210
C	2.344688	2.859884	-1.440729
C	1.706406	0.753238	-2.655329
C	4.961801	1.470973	-0.704363
C	1.905332	-0.662979	0.058313
C	6.230274	1.208783	-1.029081
C	7.342427	2.090756	-0.542787
C	6.680083	0.058633	-1.878517
C	0.433887	-1.805907	1.505999
C	-0.830992	-1.886039	0.726963
C	-2.057509	-1.193313	0.985408
C	-1.055168	-2.617183	-0.389215
C	-2.920680	-1.566727	0.012080
C	-4.336630	-1.217579	-0.290504
C	-4.885324	-0.225111	0.697071
C	-5.686547	-0.638881	1.754044
C	-4.576015	1.126687	0.582022
C	-6.172886	0.276781	2.676248
C	-5.057208	2.044491	1.502195
C	-5.859462	1.621359	2.552493
H	3.957491	-0.231758	-1.612318
H	2.590332	1.290012	0.692683
H	1.291734	3.144221	-1.402913
H	2.783425	3.323203	-2.326287
H	2.829018	3.295534	-0.567938
H	2.042124	1.199020	-3.593803
H	0.638188	0.956797	-2.556327
H	1.834807	-0.323342	-2.733629
H	4.782861	2.338026	-0.075297
H	6.977093	2.911579	0.073327
H	8.064262	1.522848	0.049690
H	7.898035	2.521642	-1.379701
H	7.382458	-0.572301	-1.328282
H	5.868223	-0.577440	-2.223215
H	7.214131	0.418789	-2.761525
H	0.221900	-1.712447	2.570651
H	1.038583	-2.702062	1.359647
H	-2.264564	-0.511251	1.794115
H	-0.424339	-3.273940	-0.965245
H	-4.949601	-2.124174	-0.287986
H	-4.405156	-0.811992	-1.305314
H	-5.933182	-1.688785	1.858271
H	-3.948737	1.461877	-0.235490
H	-6.798474	-0.061751	3.491747
H	-4.808528	3.092459	1.397392
H	-6.239010	2.337060	3.269740

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	1.334988
O1	C14	1.431338
O2	C10	1.204372
O3	C17	1.344913
O3	C18	1.351564
C4	C7	1.510762
C4	C6	1.516933
C4	C5	1.499521
C4	C8	1.509298
C5	H26	1.084234
C5	C6	1.515344
C5	C9	1.473754
C6	C10	1.479836
C6	H27	1.084554
C7	H30	1.089096
C7	H29	1.091498
C7	H28	1.091325
C8	H31	1.091862
C8	H33	1.087034
C8	H32	1.091937
C9	C11	1.335369
C9	H34	1.086059
C11	C12	1.500414
C11	C13	1.498904
C12	H35	1.089411
C12	H36	1.092975
C12	H37	1.093064
C13	H39	1.087438
C13	H40	1.092988
C13	H38	1.092779
C14	C15	1.487695
C14	H41	1.089567
C14	H42	1.090949
C15	C16	1.432134
C15	C17	1.353026
C16	C18	1.353466
C16	H43	1.078002
C17	H44	1.077537
C18	C19	1.489421
C19	H46	1.095005
C19	H45	1.094374
C19	C20	1.503783
C20	C21	1.389372
C20	C22	1.391498
C21	C23	1.387596
C21	H47	1.083508
C22	H48	1.083585
C22	C24	1.385868
C23	C25	1.386160
C23	H49	1.082129
C24	H50	1.082156
C24	C25	1.387724
C25	H51	1.082002

Total SCF energy

	Value	Units
Total Energy	-1079.73415871	Eh
Nuclear Repulsion	2055.97503233	Eh
Electronic Energy	-3135.70919103	Eh
One Electron Energy	-5550.27673723	Eh
Two Electron Energy	2414.56754619	Eh
Potential Energy	-2154.63517387	Eh
Kinetic Energy	1074.90101517	Eh
Virial Ratio	2.00449636
Dispersion correction	-0.021987402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.55535	-25.69202	-0.13667
y	14.72119	-14.15479	0.56640
z	-8.44150	8.75496	0.31347
μ [Debye]			1.68172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73415871	Eh
Final Single Point Energy	-1079.75614611
Nuclear Repulsion	2055.97503233	Eh
Dispersion correction	-0.021987402	Eh

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