Resmethrin_RR_CONF1138_gas

Title:	Resmethrin_RR_CONF1138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416463
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_CONF1138_gas
O	1.218634	-1.117230	0.067172
O	3.293699	-1.845059	0.469852
O	-2.890538	-1.913614	1.378851
C	3.998116	0.363853	-1.676397
C	4.326770	0.841327	-0.303241
C	2.947723	0.278848	-0.580949
C	3.717585	1.381046	-2.757438
C	4.670216	-0.884589	-2.192887
C	4.496496	2.281441	0.020566
C	2.548523	-1.004781	0.034430
C	4.175038	2.845795	1.185593
C	4.395583	4.306744	1.436196
C	3.571661	2.085619	2.326706
C	0.677560	-2.293235	0.673369
C	-0.799398	-2.153461	0.675928
C	-1.674283	-2.120201	-0.455539
C	-1.603925	-2.020097	1.755047
C	-2.928258	-1.971387	0.031329
C	-4.252748	-1.828207	-0.625428
C	-4.852543	-0.454140	-0.437778
C	-6.027688	-0.277124	0.279660
C	-4.224706	0.662145	-0.982758
C	-6.572642	0.989109	0.446724
C	-4.765606	1.926593	-0.819931
C	-5.943412	2.093989	-0.103619
H	4.959227	0.161063	0.262558
H	2.144525	1.002206	-0.663634
H	3.199737	2.261999	-2.377987
H	3.096497	0.944818	-3.541509
H	4.646969	1.716502	-3.222811
H	4.040872	-1.393314	-2.925833
H	4.906377	-1.593841	-1.403509
H	5.604104	-0.618184	-2.691314
H	4.940874	2.906714	-0.748749
H	4.814610	4.813568	0.567681
H	3.458804	4.805506	1.697477
H	5.075414	4.463258	2.277365
H	3.504980	1.016192	2.139412
H	4.158020	2.228075	3.237694
H	2.565204	2.451804	2.546253
H	1.060261	-2.409767	1.690352
H	0.990653	-3.175762	0.109080
H	-1.396679	-2.191872	-1.494944
H	-1.403018	-1.989748	2.814008
H	-4.944581	-2.587659	-0.249774
H	-4.119483	-2.035308	-1.689858
H	-6.523536	-1.137006	0.714304
H	-3.298134	0.539404	-1.531760
H	-7.489592	1.109994	1.008768
H	-4.266278	2.784886	-1.250676
H	-6.366474	3.081756	0.024466

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	1.429414
O1	C10	1.335036
O2	C10	1.204552
O3	C17	1.344706
O3	C18	1.349287
C4	C7	1.510639
C4	C6	1.520052
C4	C8	1.509002
C4	C5	1.490487
C5	C6	1.515016
C5	H26	1.087607
C5	C9	1.485795
C6	H27	1.084071
C6	C10	1.478430
C7	H30	1.092180
C7	H28	1.090059
C7	H29	1.091244
C8	H33	1.091580
C8	H32	1.087165
C8	H31	1.091826
C9	C11	1.333836
C9	H34	1.086409
C11	C12	1.498604
C11	C13	1.498022
C12	H37	1.092809
C12	H36	1.092971
C12	H35	1.089391
C13	H39	1.092708
C13	H40	1.093274
C13	H38	1.087750
C14	C15	1.483559
C14	H41	1.092838
C14	H42	1.093299
C15	C17	1.352608
C15	C16	1.430646
C16	H43	1.078222
C16	C18	1.353381
C17	H44	1.078278
C18	C19	1.485296
C19	C20	1.510969
C19	H46	1.092548
C19	H45	1.093854
C20	C22	1.391860
C20	C21	1.388171
C21	H47	1.083595
C21	C23	1.388608
C22	H48	1.083976
C22	C24	1.384888
C23	H49	1.082268
C23	C25	1.385485
C24	H50	1.082375
C24	C25	1.388651
C25	H51	1.082160

Total SCF energy

	Value	Units
Total Energy	-1079.73208854	Eh
Nuclear Repulsion	2042.72737351	Eh
Electronic Energy	-3122.45946204	Eh
One Electron Energy	-5523.60761878	Eh
Two Electron Energy	2401.14815674	Eh
Potential Energy	-2154.63480213	Eh
Kinetic Energy	1074.90271359	Eh
Virial Ratio	2.00449285
Dispersion correction	-0.021804807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.93855	-22.42272	-0.48417
y	16.02763	-15.53593	0.49170
z	-4.45922	4.17979	-0.27942
μ [Debye]			1.89235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73208854	Eh
Final Single Point Energy	-1079.75389334
Nuclear Repulsion	2042.72737351	Eh
Dispersion correction	-0.021804807	Eh

Report data

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