Resmethrin_RR_CONF93_gas

Title:	Resmethrin_RR_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405358
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_CONF93_gas
O	1.741211	-2.463783	-0.792222
O	1.970760	-1.604724	1.260449
O	-2.535264	-2.656529	-0.567351
C	3.705368	0.562493	-0.182963
C	2.299976	1.053777	-0.008204
C	2.547479	-0.293790	-0.653682
C	4.549032	1.182120	-1.271218
C	4.501688	0.180198	1.040285
C	1.722105	2.156251	-0.810722
C	2.077262	-1.498221	0.065259
C	1.438295	3.379212	-0.357027
C	0.820785	4.414268	-1.248670
C	1.698567	3.828460	1.048497
C	0.989369	-3.570891	-0.273873
C	-0.431318	-3.172113	-0.085224
C	-1.008671	-2.476063	1.023743
C	-1.416776	-3.251258	-1.011200
C	-2.279381	-2.176008	0.669516
C	-3.313650	-1.325587	1.307699
C	-3.388918	0.056873	0.690732
C	-2.230729	0.767181	0.386722
C	-4.618935	0.652191	0.440313
C	-2.301850	2.040795	-0.154078
C	-4.694551	1.929584	-0.097504
C	-3.535504	2.628121	-0.397260
H	1.932544	0.977569	1.010462
H	2.417952	-0.340439	-1.729565
H	3.979138	1.402227	-2.173247
H	5.368621	0.517316	-1.549118
H	4.983111	2.121570	-0.924345
H	5.043949	1.052090	1.411110
H	5.240612	-0.585903	0.797188
H	3.882125	-0.198902	1.848516
H	1.503664	1.937850	-1.852135
H	1.457472	5.299108	-1.325581
H	0.646084	4.037482	-2.255690
H	-0.136959	4.758372	-0.848246
H	2.186991	3.071699	1.658390
H	2.336770	4.715390	1.052811
H	0.768167	4.113963	1.545820
H	1.432891	-3.941341	0.650903
H	1.080706	-4.348181	-1.031510
H	-0.520529	-2.208102	1.945842
H	-1.455344	-3.686273	-1.997192
H	-3.066943	-1.239191	2.369054
H	-4.294812	-1.804814	1.259062
H	-1.259597	0.318937	0.560690
H	-5.530769	0.110795	0.664121
H	-1.384917	2.566297	-0.389985
H	-5.662281	2.375246	-0.287849
H	-3.592845	3.621875	-0.821870

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	1.435145
O1	C10	1.334359
O2	C10	1.204643
O3	C18	1.351376
O3	C17	1.342282
C4	C6	1.515092
C4	C8	1.508844
C4	C5	1.499009
C4	C7	1.509969
C5	H26	1.085585
C5	C9	1.481020
C5	C6	1.514542
C6	C10	1.479403
C6	H27	1.084656
C7	H28	1.089441
C7	H30	1.091472
C7	H29	1.091292
C8	H33	1.086652
C8	H32	1.091795
C8	H31	1.091675
C9	C11	1.334924
C9	H34	1.086258
C11	C13	1.498353
C11	C12	1.499229
C12	H37	1.093627
C12	H36	1.089301
C12	H35	1.092807
C13	H38	1.087757
C13	H39	1.092688
C13	H40	1.092926
C14	H42	1.089282
C14	H41	1.090484
C14	C15	1.487603
C15	C17	1.354556
C15	C16	1.430954
C16	H43	1.077196
C16	C18	1.352854
C17	H44	1.078381
C18	C19	1.483309
C19	C20	1.515754
C19	H45	1.093070
C19	H46	1.093025
C20	C22	1.389264
C20	C21	1.392250
C21	H47	1.083644
C21	C23	1.385502
C22	C24	1.388055
C22	H48	1.083809
C23	C25	1.387801
C23	H49	1.082853
C24	H50	1.082288
C24	C25	1.386073
C25	H51	1.082187

Total SCF energy

	Value	Units
Total Energy	-1079.73077884	Eh
Nuclear Repulsion	2183.93122870	Eh
Electronic Energy	-3263.66200754	Eh
One Electron Energy	-5806.18372979	Eh
Two Electron Energy	2542.52172225	Eh
Potential Energy	-2154.64368642	Eh
Kinetic Energy	1074.91290758	Eh
Virial Ratio	2.00448210
Dispersion correction	-0.025738286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.16700	-16.03156	0.13544
y	22.86728	-22.53140	0.33588
z	-0.34887	-0.02513	-0.37401
μ [Debye]			1.32330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73077884	Eh
Final Single Point Energy	-1079.75651712
Nuclear Repulsion	2183.9312287	Eh
Dispersion correction	-0.025738286	Eh

Report data

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