Resmethrin_RS_CONF92_gas

Title:	Resmethrin_RS_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463348
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_RS_CONF92_gas
O	2.045612	0.970153	0.862982
O	2.697300	2.343066	-0.772685
O	-1.615509	3.134661	-0.497839
C	4.221229	-0.923257	-0.235231
C	2.878101	-1.380619	-0.704066
C	3.304966	0.069595	-0.922203
C	4.535200	-0.813350	1.237077
C	5.419968	-1.352954	-1.050495
C	1.802112	-1.802355	0.223152
C	2.665964	1.243195	-0.287032
C	0.555976	-2.117354	-0.132623
C	-0.438401	-2.606919	0.876280
C	0.027898	-1.990743	-1.528163
C	1.276158	2.021502	1.446272
C	-0.005180	2.223186	0.721521
C	-1.082561	1.288455	0.599021
C	-0.388685	3.315411	0.024668
C	-2.031762	1.896895	-0.149622
C	-3.381938	1.486696	-0.626713
C	-3.707569	0.069077	-0.244707
C	-4.074124	-0.244766	1.060885
C	-3.639336	-0.955004	-1.181589
C	-4.366570	-1.551079	1.420256
C	-3.934207	-2.263806	-0.827298
C	-4.299040	-2.565375	0.475131
H	2.899222	-1.945713	-1.631728
H	3.595411	0.315169	-1.937290
H	3.690117	-0.509280	1.847320
H	4.887609	-1.776210	1.612048
H	5.334217	-0.087594	1.399214
H	5.787371	-2.323867	-0.712602
H	5.181013	-1.442131	-2.110869
H	6.236858	-0.635345	-0.955172
H	2.067616	-1.899975	1.270130
H	-0.772451	-3.620390	0.638550
H	-1.340703	-1.989258	0.882217
H	-0.026139	-2.619369	1.884926
H	0.786693	-1.698946	-2.251735
H	-0.760649	-1.234088	-1.557219
H	-0.424790	-2.926952	-1.865414
H	1.850349	2.948986	1.488150
H	1.093550	1.691107	2.468911
H	-1.128018	0.294835	1.013534
H	0.101921	4.250799	-0.189329
H	-3.437366	1.600046	-1.713424
H	-4.137864	2.165226	-0.216888
H	-4.131331	0.543304	1.802526
H	-3.356169	-0.726292	-2.202154
H	-4.651657	-1.777535	2.439325
H	-3.877800	-3.047532	-1.571300
H	-4.529641	-3.584966	0.754147

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	1.427453
O1	C10	1.334886
O2	C10	1.202729
O3	C18	1.351513
O3	C17	1.345653
C4	C7	1.509420
C4	C5	1.494316
C4	C8	1.512042
C4	C6	1.515659
C5	C9	1.481670
C5	H26	1.086432
C5	C6	1.527389
C6	H27	1.084005
C6	C10	1.479562
C7	H30	1.091530
C7	H28	1.085827
C7	H29	1.091739
C8	H32	1.090617
C8	H31	1.091709
C8	H33	1.091494
C9	H34	1.084521
C9	C11	1.333662
C11	C13	1.497474
C11	C12	1.498781
C12	H36	1.093476
C12	H37	1.089716
C12	H35	1.093265
C13	H38	1.088334
C13	H39	1.093242
C13	H40	1.093230
C14	C15	1.485856
C14	H41	1.091639
C14	H42	1.090090
C15	C17	1.351161
C15	C16	1.431600
C16	C18	1.353384
C16	H43	1.077575
C17	H44	1.077701
C18	C19	1.489582
C19	H45	1.094012
C19	C20	1.503864
C19	H46	1.095346
C20	C22	1.389657
C20	C21	1.391916
C21	H47	1.083678
C21	C23	1.386047
C22	H48	1.083534
C22	C24	1.387600
C23	H49	1.082155
C23	C25	1.388027
C24	C25	1.385774
C24	H50	1.082103
C25	H51	1.081939

Total SCF energy

	Value	Units
Total Energy	-1079.72618111	Eh
Nuclear Repulsion	2228.21376217	Eh
Electronic Energy	-3307.93994328	Eh
One Electron Energy	-5894.76174812	Eh
Two Electron Energy	2586.82180484	Eh
Potential Energy	-2154.64776348	Eh
Kinetic Energy	1074.92158237	Eh
Virial Ratio	2.00446972
Dispersion correction	-0.028977385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.94156	-10.32028	-0.37873
y	-18.66177	17.79563	-0.86614
z	0.80307	-0.37987	0.42320
μ [Debye]			2.63260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72618111	Eh
Final Single Point Energy	-1079.7551585
Nuclear Repulsion	2228.21376217	Eh
Dispersion correction	-0.028977385	Eh

Report data

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