Resmethrin_RR_CONF687_gas

Title:	Resmethrin_RR_CONF687_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445498
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_CONF687_gas
O	1.868961	-2.378189	-0.776800
O	1.974045	-1.659972	1.338785
O	-2.445089	-2.185625	-0.808551
C	4.041815	0.408583	0.218606
C	2.680511	1.018827	0.245605
C	2.881643	-0.324404	-0.428515
C	5.059615	0.966866	-0.748670
C	4.654578	-0.089309	1.504228
C	2.340280	2.233902	-0.537472
C	2.218565	-1.502185	0.169612
C	1.291800	2.394183	-1.347845
C	1.062227	3.695350	-2.057689
C	0.268455	1.337260	-1.632297
C	0.970673	-3.428073	-0.400527
C	-0.419507	-2.911988	-0.264552
C	-1.054179	-2.375952	0.900817
C	-1.323231	-2.766241	-1.263323
C	-2.277729	-1.948925	0.511036
C	-3.367371	-1.235440	1.224154
C	-3.430883	0.234432	0.872816
C	-4.583485	0.794904	0.338466
C	-2.326161	1.053068	1.089200
C	-4.637851	2.147668	0.030315
C	-2.377025	2.403741	0.786131
C	-3.534977	2.956080	0.254898
H	2.184230	0.942708	1.210925
H	2.881674	-0.317063	-1.512221
H	4.605953	1.305254	-1.680056
H	5.808245	0.212462	-0.995343
H	5.582306	1.818103	-0.307599
H	5.200449	0.723233	1.987251
H	5.366813	-0.893099	1.309830
H	3.914814	-0.460678	2.208116
H	3.007483	3.080937	-0.397893
H	0.094228	4.122732	-1.784644
H	1.832403	4.431229	-1.829580
H	1.042653	3.553248	-3.141220
H	0.385612	0.441276	-1.028395
H	-0.738321	1.719917	-1.452905
H	0.303698	1.041026	-2.684233
H	1.304651	-3.914379	0.516827
H	1.038501	-4.151551	-1.212062
H	-0.634775	-2.309112	1.890884
H	-1.299024	-3.022228	-2.310647
H	-3.195351	-1.350012	2.296864
H	-4.330909	-1.707626	1.015263
H	-5.449149	0.168502	0.158406
H	-1.412275	0.626569	1.486401
H	-5.543599	2.567871	-0.387246
H	-1.507451	3.024760	0.960198
H	-3.575769	4.010936	0.017045

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	1.336152
O1	C14	1.432047
O2	C10	1.204845
O3	C17	1.342571
O3	C18	1.351054
C4	C5	1.492071
C4	C7	1.511033
C4	C8	1.508708
C4	C6	1.517246
C5	C9	1.485050
C5	H26	1.088086
C5	C6	1.516299
C6	C10	1.478038
C6	H27	1.083731
C7	H28	1.089860
C7	H30	1.091950
C7	H29	1.091064
C8	H33	1.086565
C8	H32	1.091397
C8	H31	1.091563
C9	H34	1.087249
C9	C11	1.334805
C11	C12	1.499873
C11	C13	1.498411
C12	H36	1.089368
C12	H37	1.092985
C12	H35	1.092809
C13	H38	1.086835
C13	H40	1.093419
C13	H39	1.091882
C14	H42	1.089316
C14	H41	1.090676
C14	C15	1.489105
C15	C17	1.354807
C15	C16	1.431163
C16	H43	1.077311
C16	C18	1.353276
C17	H44	1.078426
C18	C19	1.484897
C19	C20	1.512612
C19	H45	1.092440
C19	H46	1.093161
C20	C21	1.388578
C20	C22	1.391904
C21	C23	1.388482
C21	H47	1.083594
C22	H48	1.083909
C22	C24	1.385192
C23	C25	1.385748
C23	H49	1.082269
C24	H50	1.082646
C24	C25	1.388575
C25	H51	1.082109

Total SCF energy

	Value	Units
Total Energy	-1079.73100241	Eh
Nuclear Repulsion	2206.10847753	Eh
Electronic Energy	-3285.83947994	Eh
One Electron Energy	-5850.62090251	Eh
Two Electron Energy	2564.78142257	Eh
Potential Energy	-2154.64155934	Eh
Kinetic Energy	1074.91055693	Eh
Virial Ratio	2.00448451
Dispersion correction	-0.027082902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.61753	-14.73051	-0.11299
y	16.26375	-16.11922	0.14453
z	-4.15820	3.62685	-0.53135
μ [Debye]			1.42882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73100241	Eh
Final Single Point Energy	-1079.75808532
Nuclear Repulsion	2206.10847753	Eh
Dispersion correction	-0.027082902	Eh

Report data

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