Resmethrin_RR_CONF983_gas

Title:	Resmethrin_RR_CONF983_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409497
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_CONF983_gas
O	0.959182	-0.069792	-0.141932
O	2.177318	1.511580	0.859189
O	-2.580057	-2.078786	-0.761781
C	4.562219	-0.170837	-0.303616
C	4.326131	1.039762	-1.156525
C	3.167134	0.126532	-0.824447
C	5.257451	-1.366273	-0.909188
C	4.899333	0.027926	1.153912
C	4.796625	1.129153	-2.554943
C	2.087059	0.618587	0.058155
C	5.625543	2.046621	-3.057588
C	6.008766	2.027421	-4.507426
C	6.244635	3.156621	-2.263542
C	-0.166790	0.296576	0.645156
C	-1.308876	-0.567053	0.247103
C	-2.621557	-0.530566	0.815637
C	-1.348208	-1.526671	-0.703602
C	-3.346500	-1.469245	0.162471
C	-4.761515	-1.918762	0.282378
C	-5.486584	-1.155070	1.355964
C	-5.489990	-1.611845	2.668914
C	-6.130247	0.042253	1.063131
C	-6.125422	-0.891323	3.669007
C	-6.767333	0.766102	2.059745
C	-6.766557	0.300659	3.366316
H	4.311231	1.973002	-0.603369
H	2.828267	-0.528710	-1.619844
H	5.032323	-2.269503	-0.339690
H	6.339308	-1.222741	-0.893379
H	4.968924	-1.547241	-1.943489
H	4.440214	0.916317	1.579474
H	5.980769	0.122493	1.268089
H	4.581339	-0.831445	1.747679
H	4.419794	0.370070	-3.234713
H	7.090186	1.924571	-4.628044
H	5.532210	1.210131	-5.047632
H	5.728548	2.962118	-4.999951
H	5.977121	3.139661	-1.209132
H	7.334875	3.107651	-2.325537
H	5.954994	4.130452	-2.666977
H	-0.409917	1.352473	0.492741
H	0.057983	0.174861	1.709135
H	-2.977022	0.110539	1.606149
H	-0.612473	-1.911718	-1.388766
H	-4.790811	-2.990921	0.500608
H	-5.271727	-1.793819	-0.677919
H	-4.988100	-2.540945	2.911910
H	-6.130648	0.413016	0.044983
H	-6.120656	-1.262198	4.685545
H	-7.266733	1.694330	1.814639
H	-7.265531	0.863057	4.144387

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	1.336416
O1	C14	1.421811
O2	C10	1.203012
O3	C17	1.351173
O3	C18	1.346557
C4	C5	1.499580
C4	C8	1.509152
C4	C6	1.518537
C4	C7	1.509680
C5	C9	1.478150
C5	H26	1.084961
C5	C6	1.512461
C6	C10	1.479076
C6	H27	1.084818
C7	H28	1.091254
C7	H30	1.088933
C7	H29	1.091451
C8	H33	1.091878
C8	H32	1.091551
C8	H31	1.086799
C9	C11	1.334730
C9	H34	1.086414
C11	C12	1.499753
C11	C13	1.498627
C12	H35	1.092976
C12	H36	1.089445
C12	H37	1.093051
C13	H38	1.087948
C13	H39	1.093099
C13	H40	1.093160
C14	C15	1.486157
C14	H41	1.094194
C14	H42	1.094253
C15	C16	1.430976
C15	C17	1.351390
C16	H43	1.078091
C16	C18	1.353989
C17	H44	1.076576
C18	C19	1.489534
C19	H45	1.094535
C19	H46	1.094576
C19	C20	1.503841
C20	C21	1.390141
C20	C22	1.390552
C21	H47	1.083590
C21	C23	1.386763
C22	H48	1.083555
C22	C24	1.386750
C23	H49	1.082091
C23	C25	1.386902
C24	C25	1.386999
C24	H50	1.082167
C25	H51	1.081971

Total SCF energy

	Value	Units
Total Energy	-1079.73334069	Eh
Nuclear Repulsion	1987.15952552	Eh
Electronic Energy	-3066.89286621	Eh
One Electron Energy	-5412.38671353	Eh
Two Electron Energy	2345.49384732	Eh
Potential Energy	-2154.62786119	Eh
Kinetic Energy	1074.89452049	Eh
Virial Ratio	2.00450167
Dispersion correction	-0.021158271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.33377	-32.31110	0.02266
y	6.95221	-7.21329	-0.26108
z	-8.89984	8.66153	-0.23831
μ [Debye]			0.90035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73334069	Eh
Final Single Point Energy	-1079.75449897
Nuclear Repulsion	1987.15952552	Eh
Dispersion correction	-0.021158271	Eh

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