Resmethrin_RR_CONF336_gas

Title:	Resmethrin_RR_CONF336_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462781
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF336_gas
O	1.529233	-1.614818	0.525265
O	1.559941	-1.302591	-1.689330
O	-2.632335	-2.064603	-0.809321
C	1.987365	1.672993	-0.757007
C	3.247838	1.103747	-1.318851
C	2.513844	0.342214	-0.240151
C	2.080523	2.822778	0.217227
C	0.750439	1.723429	-1.620869
C	4.567122	1.733329	-1.051803
C	1.827070	-0.922533	-0.577565
C	5.695482	1.099767	-0.728821
C	6.971550	1.854233	-0.504079
C	5.800382	-0.386207	-0.572495
C	0.759291	-2.807398	0.348383
C	-0.684770	-2.505356	0.152961
C	-1.667274	-2.270695	1.166578
C	-1.338050	-2.358575	-1.023842
C	-2.830304	-2.009738	0.526359
C	-4.193692	-1.653896	1.004427
C	-4.431879	-0.162535	1.072382
C	-4.613171	0.468117	2.296839
C	-4.466434	0.607971	-0.086970
C	-4.822661	1.838270	2.368320
C	-4.674566	1.976075	-0.019123
C	-4.852259	2.597087	1.209478
H	3.137466	0.665985	-2.308616
H	2.936337	0.375716	0.757807
H	1.206257	2.841801	0.869816
H	2.115310	3.776059	-0.314678
H	2.967390	2.764173	0.848258
H	-0.154427	1.651232	-1.014222
H	0.721156	0.928328	-2.361697
H	0.715410	2.675624	-2.154033
H	4.606360	2.813521	-1.165946
H	6.841215	2.928265	-0.630528
H	7.359404	1.678731	0.502533
H	7.749406	1.526022	-1.197921
H	6.128231	-0.650158	0.436265
H	4.864759	-0.903034	-0.770779
H	6.552190	-0.788293	-1.256177
H	0.910383	-3.373489	1.266799
H	1.152907	-3.397302	-0.480457
H	-1.517004	-2.290187	2.234228
H	-1.012309	-2.426621	-2.048402
H	-4.333463	-2.089761	1.994958
H	-4.940697	-2.121337	0.356564
H	-4.591142	-0.117512	3.208442
H	-4.327392	0.135567	-1.051608
H	-4.963615	2.311244	3.331505
H	-4.698952	2.560391	-0.929779
H	-5.015186	3.665483	1.261549

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	1.430505
O1	C10	1.335739
O2	C10	1.204916
O3	C17	1.344475
O3	C18	1.351386
C4	C5	1.492817
C4	C7	1.509906
C4	C6	1.521609
C4	C8	1.509565
C5	C9	1.486001
C5	H26	1.087866
C5	C6	1.510719
C6	H27	1.084225
C6	C10	1.478206
C7	H29	1.092189
C7	H28	1.091135
C7	H30	1.090031
C8	H33	1.091864
C8	H32	1.087138
C8	H31	1.091795
C9	C11	1.333760
C9	H34	1.086914
C11	C12	1.499359
C11	C13	1.497852
C12	H36	1.092932
C12	H35	1.089276
C12	H37	1.092794
C13	H39	1.087114
C13	H40	1.092845
C13	H38	1.093047
C14	H42	1.090824
C14	H41	1.089392
C14	C15	1.488197
C15	C17	1.353952
C15	C16	1.431013
C16	H43	1.078349
C16	C18	1.353003
C17	H44	1.077247
C18	C19	1.487951
C19	H45	1.091176
C19	C20	1.511790
C19	H46	1.093729
C20	C21	1.389203
C20	C22	1.392469
C21	C23	1.387917
C21	H47	1.083728
C22	H48	1.083063
C22	C24	1.385507
C23	C25	1.385494
C23	H49	1.082265
C24	C25	1.388053
C24	H50	1.082273
C25	H51	1.082001

Total SCF energy

	Value	Units
Total Energy	-1079.73163604	Eh
Nuclear Repulsion	2105.38577718	Eh
Electronic Energy	-3185.11741322	Eh
One Electron Energy	-5649.24124502	Eh
Two Electron Energy	2464.12383180	Eh
Potential Energy	-2154.63714881	Eh
Kinetic Energy	1074.90551277	Eh
Virial Ratio	2.00448981
Dispersion correction	-0.023306200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.66227	-22.55810	0.10417
y	14.65321	-14.48915	0.16406
z	0.10299	0.62490	0.72789
μ [Debye]			1.91497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73163604	Eh
Final Single Point Energy	-1079.75494224
Nuclear Repulsion	2105.38577718	Eh
Dispersion correction	-0.023306200	Eh

Report data

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