Resmethrin_RR_CONF879_gas

Title:	Resmethrin_RR_CONF879_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462856
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF879_gas
O	1.032860	-1.164425	-1.435193
O	2.378686	-2.646537	-0.436973
O	-1.303436	-2.545648	1.992682
C	2.945235	0.803954	0.063202
C	3.039326	0.894038	-1.433101
C	3.177237	-0.447103	-0.766026
C	4.116317	1.263455	0.896701
C	1.612977	1.042810	0.732690
C	4.215824	1.488733	-2.120844
C	2.176054	-1.535181	-0.852322
C	4.428955	2.796372	-2.271136
C	5.633132	3.316575	-2.995827
C	3.496854	3.843908	-1.742846
C	-0.039570	-2.111964	-1.415658
C	-0.749571	-2.104840	-0.107859
C	-1.854221	-1.275736	0.269108
C	-0.463253	-2.848825	0.986810
C	-2.149576	-1.589308	1.552201
C	-3.176229	-1.095917	2.511641
C	-4.181691	-0.207213	1.832453
C	-4.086989	1.176104	1.916738
C	-5.213072	-0.762452	1.080855
C	-5.004357	1.991058	1.267932
C	-6.131221	0.046898	0.431834
C	-6.029387	1.428128	0.524152
H	2.088158	1.055267	-1.932482
H	4.183315	-0.846849	-0.689834
H	4.064715	2.340418	1.070117
H	5.073649	1.057069	0.420417
H	4.110009	0.768701	1.869456
H	1.529443	2.092917	1.021033
H	1.519553	0.445087	1.641387
H	0.763635	0.808212	0.095768
H	4.939344	0.795922	-2.541266
H	5.343731	3.922450	-3.858486
H	6.231173	3.963009	-2.348451
H	6.275959	2.512399	-3.352768
H	3.115972	4.468514	-2.555228
H	2.642593	3.423046	-1.215653
H	4.017388	4.515533	-1.055111
H	0.329909	-3.107752	-1.661820
H	-0.708215	-1.792143	-2.213749
H	-2.365951	-0.550011	-0.342526
H	0.288261	-3.595551	1.182841
H	-2.692031	-0.554522	3.330753
H	-3.682995	-1.948716	2.973998
H	-3.287282	1.622295	2.495764
H	-5.294135	-1.840082	1.001301
H	-4.918109	3.066839	1.346712
H	-6.929713	-0.400737	-0.145345
H	-6.747502	2.061141	0.019792

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	1.335699
O1	C14	1.431195
O2	C10	1.203614
O3	C18	1.350764
O3	C17	1.345215
C4	C7	1.509071
C4	C8	1.510026
C4	C6	1.518745
C4	C5	1.501962
C5	C6	1.504217
C5	H26	1.086323
C5	C9	1.486876
C6	H27	1.085263
C6	C10	1.481124
C7	H28	1.092055
C7	H29	1.089002
C7	H30	1.091363
C8	H32	1.091664
C8	H31	1.092174
C8	H33	1.087239
C9	C11	1.333391
C9	H34	1.086381
C11	C12	1.498610
C11	C13	1.498411
C12	H36	1.092989
C12	H37	1.089648
C12	H35	1.093169
C13	H40	1.093168
C13	H39	1.088494
C13	H38	1.093238
C14	H41	1.090277
C14	H42	1.089184
C14	C15	1.488116
C15	C17	1.354176
C15	C16	1.431701
C16	C18	1.353473
C16	H43	1.078258
C17	H44	1.077405
C18	C19	1.489287
C19	H46	1.094464
C19	H45	1.094761
C19	C20	1.504010
C20	C22	1.391739
C20	C21	1.389114
C21	C23	1.388043
C21	H47	1.083461
C22	C24	1.385378
C22	H48	1.083599
C23	H49	1.082104
C23	C25	1.385924
C24	C25	1.388052
C24	H50	1.082175
C25	H51	1.082023

Total SCF energy

	Value	Units
Total Energy	-1079.73003863	Eh
Nuclear Repulsion	2096.77248687	Eh
Electronic Energy	-3176.50252550	Eh
One Electron Energy	-5631.70865577	Eh
Two Electron Energy	2455.20613027	Eh
Potential Energy	-2154.63891233	Eh
Kinetic Energy	1074.90887370	Eh
Virial Ratio	2.00448518
Dispersion correction	-0.024442324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.48407	-18.96350	-0.47944
y	22.96112	-21.88943	1.07169
z	-5.16092	4.99269	-0.16823
μ [Debye]			3.01465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73003863	Eh
Final Single Point Energy	-1079.75448095
Nuclear Repulsion	2096.77248687	Eh
Dispersion correction	-0.024442324	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License