Resmethrin_RR_CONF252_gas

Title:	Resmethrin_RR_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409608
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_CONF252_gas
O	1.178597	-0.734039	1.239026
O	2.005852	-1.725716	-0.588061
O	-2.327187	-2.564939	-0.754743
C	2.508871	1.256243	-1.446774
C	3.788492	0.629096	-0.978572
C	2.561594	0.551479	-0.103430
C	2.380957	2.759823	-1.397090
C	1.783485	0.638346	-2.616226
C	4.949521	1.436796	-0.538543
C	1.905350	-0.756346	0.119211
C	6.089709	1.593572	-1.213230
C	7.209821	2.424274	-0.662289
C	6.359319	0.973807	-2.550546
C	0.435218	-1.915015	1.555393
C	-0.832116	-1.999826	0.781814
C	-2.052345	-1.295188	1.035619
C	-1.066545	-2.746245	-0.322065
C	-2.923133	-1.678259	0.073052
C	-4.339534	-1.324174	-0.221010
C	-4.854094	-0.286009	0.737497
C	-5.608060	-0.649756	1.846476
C	-4.551647	1.058643	0.546716
C	-6.055295	0.307520	2.745694
C	-4.994108	2.018040	1.443633
C	-5.748922	1.644643	2.546593
H	4.027531	-0.308759	-1.470588
H	2.538100	1.212279	0.756829
H	1.330625	3.054821	-1.367486
H	2.829940	3.208682	-2.285078
H	2.873584	3.196903	-0.529455
H	0.712060	0.841541	-2.562253
H	1.915530	-0.438816	-2.676414
H	2.153998	1.073872	-3.546196
H	4.854825	1.940116	0.419485
H	8.119860	1.830227	-0.546115
H	7.459555	3.246346	-1.337886
H	6.964273	2.851216	0.309350
H	7.220150	0.302019	-2.503199
H	5.515017	0.410153	-2.941468
H	6.608437	1.743585	-3.285322
H	0.227082	-1.831104	2.621661
H	1.046738	-2.804835	1.399519
H	-2.249935	-0.597904	1.833621
H	-0.442234	-3.414745	-0.891714
H	-4.964419	-2.221220	-0.171295
H	-4.420730	-0.957917	-1.249497
H	-5.847703	-1.693651	2.009950
H	-3.958839	1.355162	-0.310481
H	-6.644622	0.007309	3.602047
H	-4.750969	3.059837	1.280618
H	-6.097290	2.393036	3.245930

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	1.335160
O1	C14	1.430876
O2	C10	1.204165
O3	C17	1.345102
O3	C18	1.351517
C4	C7	1.509829
C4	C5	1.499985
C4	C6	1.517908
C4	C8	1.508509
C5	H26	1.085722
C5	C6	1.509032
C5	C9	1.481213
C6	H27	1.085013
C6	C10	1.480078
C7	H28	1.091374
C7	H29	1.091596
C7	H30	1.089271
C8	H33	1.091699
C8	H32	1.086893
C8	H31	1.091858
C9	H34	1.086331
C9	C11	1.334095
C11	C12	1.499417
C11	C13	1.498403
C12	H37	1.089337
C12	H35	1.092959
C12	H36	1.092978
C13	H39	1.087829
C13	H38	1.092964
C13	H40	1.092938
C14	C15	1.487196
C14	H41	1.089628
C14	H42	1.090886
C15	C16	1.431744
C15	C17	1.353014
C16	C18	1.353348
C16	H43	1.077986
C17	H44	1.077570
C18	C19	1.489309
C19	H46	1.094771
C19	H45	1.094369
C19	C20	1.503760
C20	C22	1.391388
C20	C21	1.389464
C21	C23	1.387440
C21	H47	1.083452
C22	H48	1.083574
C22	C24	1.385884
C23	C25	1.386147
C23	H49	1.082023
C24	H50	1.082142
C24	C25	1.387692
C25	H51	1.081908

Total SCF energy

	Value	Units
Total Energy	-1079.73366178	Eh
Nuclear Repulsion	2058.11033142	Eh
Electronic Energy	-3137.84399320	Eh
One Electron Energy	-5554.57529286	Eh
Two Electron Energy	2416.73129966	Eh
Potential Energy	-2154.64302071	Eh
Kinetic Energy	1074.90935893	Eh
Virial Ratio	2.00448810
Dispersion correction	-0.022379855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.05393	-25.17626	-0.12233
y	16.81309	-16.17844	0.63465
z	-9.90319	10.16255	0.25936
μ [Debye]			1.77017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73366178	Eh
Final Single Point Energy	-1079.75604163
Nuclear Repulsion	2058.11033142	Eh
Dispersion correction	-0.022379855	Eh

Report data

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