Resmethrin_RR_CONF215_gas

Title:	Resmethrin_RR_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445585
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_CONF215_gas
O	1.104035	0.031151	0.914821
O	1.953476	-1.422944	-0.555932
O	-2.380693	-1.961521	-0.893201
C	2.960647	1.206407	-1.950717
C	4.075351	0.538169	-1.204082
C	2.765917	0.825231	-0.495488
C	3.040656	2.686841	-2.241107
C	2.268226	0.434854	-3.047999
C	5.304434	1.238585	-0.788965
C	1.918771	-0.315206	-0.081966
C	6.555756	0.781719	-0.883058
C	7.713173	1.609153	-0.407132
C	6.941861	-0.551055	-1.450069
C	0.262032	-0.994335	1.452691
C	-0.971669	-1.220934	0.649647
C	-2.275322	-0.690701	0.911085
C	-1.107372	-1.984870	-0.461129
C	-3.090264	-1.176735	-0.054128
C	-4.542054	-1.008509	-0.341624
C	-5.257422	-0.354446	0.808691
C	-5.607898	-1.100490	1.930179
C	-5.554975	1.002306	0.789970
C	-6.246182	-0.505022	3.005865
C	-6.193657	1.603643	1.865798
C	-6.540822	0.851138	2.976618
H	4.195623	-0.509565	-1.455015
H	2.760421	1.659007	0.198079
H	3.470577	3.261282	-1.421741
H	2.045393	3.090142	-2.434749
H	3.652682	2.868861	-3.126205
H	2.280047	-0.639374	-2.883176
H	2.763356	0.632425	-4.000525
H	1.226811	0.747328	-3.147008
H	5.168632	2.224964	-0.355054
H	8.422868	1.795760	-1.217243
H	7.396445	2.573565	-0.011991
H	8.269115	1.091571	0.378909
H	7.482332	-1.143408	-0.707942
H	6.098515	-1.144585	-1.793806
H	7.620057	-0.423803	-2.297338
H	-0.002940	-0.637702	2.447153
H	0.829170	-1.919125	1.567163
H	-2.564981	-0.041869	1.721924
H	-0.407024	-2.572991	-1.029849
H	-4.987048	-1.986212	-0.550465
H	-4.678651	-0.416139	-1.252140
H	-5.374834	-2.158297	1.960122
H	-5.285672	1.596445	-0.075163
H	-6.515864	-1.100316	3.868434
H	-6.421297	2.661072	1.833799
H	-7.041259	1.317046	3.815223

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	1.431745
O1	C10	1.333170
O2	C10	1.205376
O3	C17	1.344834
O3	C18	1.350342
C4	C6	1.516874
C4	C7	1.510766
C4	C8	1.509559
C4	C5	1.498857
C5	C6	1.516287
C5	H26	1.084057
C5	C9	1.474296
C6	H27	1.084550
C6	C10	1.479613
C7	H28	1.089117
C7	H29	1.091191
C7	H30	1.091378
C8	H33	1.091782
C8	H32	1.091556
C8	H31	1.086863
C9	H34	1.086124
C9	C11	1.335435
C11	C13	1.498955
C11	C12	1.500256
C12	H36	1.089286
C12	H37	1.093080
C12	H35	1.093055
C13	H38	1.092586
C13	H40	1.092707
C13	H39	1.087044
C14	C15	1.489377
C14	H42	1.090865
C14	H41	1.089198
C15	C16	1.431436
C15	C17	1.354931
C16	H43	1.078121
C16	C18	1.353512
C17	H44	1.076948
C18	C19	1.489513
C19	H45	1.094321
C19	H46	1.094806
C19	C20	1.504252
C20	C22	1.389124
C20	C21	1.391816
C21	H47	1.083592
C21	C23	1.385312
C22	H48	1.083504
C22	C24	1.388138
C23	C25	1.388106
C23	H49	1.082187
C24	H50	1.082128
C24	C25	1.385896
C25	H51	1.082019

Total SCF energy

	Value	Units
Total Energy	-1079.73365575	Eh
Nuclear Repulsion	2029.99823890	Eh
Electronic Energy	-3109.73189465	Eh
One Electron Energy	-5498.32433614	Eh
Two Electron Energy	2388.59244149	Eh
Potential Energy	-2154.63580269	Eh
Kinetic Energy	1074.90214694	Eh
Virial Ratio	2.00449484
Dispersion correction	-0.021755240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.64373	-28.68772	-0.04399
y	10.69899	-10.13391	0.56508
z	-8.87002	9.12442	0.25440
μ [Debye]			1.57913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73365575	Eh
Final Single Point Energy	-1079.75541099
Nuclear Repulsion	2029.9982389	Eh
Dispersion correction	-0.021755240	Eh

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