Resmethrin_RR_CONF261_gas

Title:	Resmethrin_RR_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409606
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_CONF261_gas
O	1.325756	-1.669782	-1.345658
O	2.543310	-2.142684	0.471673
O	-1.510073	-1.962976	1.993657
C	4.451458	0.103891	-0.615029
C	3.516153	0.668943	0.397978
C	2.960967	-0.137160	-0.763396
C	5.053081	1.033010	-1.642876
C	5.378162	-1.017146	-0.213283
C	3.213230	2.119060	0.501022
C	2.296004	-1.420347	-0.460146
C	2.013005	2.626595	0.787658
C	1.792638	4.106203	0.877523
C	0.796848	1.783621	1.031184
C	0.414225	-2.724046	-1.022514
C	-0.546198	-2.281446	0.023130
C	-1.644502	-1.375638	-0.135030
C	-0.516519	-2.590756	1.339582
C	-2.191314	-1.220265	1.093220
C	-3.339925	-0.422568	1.605840
C	-4.016722	0.337237	0.498724
C	-5.090138	-0.220885	-0.186222
C	-3.559909	1.594040	0.116445
C	-5.698280	0.461256	-1.229399
C	-4.164461	2.279707	-0.926839
C	-5.235765	1.714422	-1.602950
H	3.500872	0.124366	1.339278
H	2.480188	0.437659	-1.546452
H	5.957058	1.504657	-1.251553
H	4.367705	1.826504	-1.940742
H	5.332222	0.480826	-2.541990
H	5.629901	-1.640628	-1.073310
H	4.953545	-1.659922	0.553388
H	6.310163	-0.600807	0.174216
H	4.041764	2.805408	0.349772
H	1.436935	4.391366	1.870756
H	2.701624	4.670217	0.671564
H	1.027346	4.431599	0.167933
H	0.296016	2.091446	1.952502
H	0.068326	1.905379	0.224324
H	1.015281	0.721666	1.115637
H	0.950278	-3.621680	-0.711476
H	-0.099439	-2.942990	-1.958091
H	-1.978342	-0.905787	-1.046063
H	0.142946	-3.209448	1.925734
H	-2.991691	0.270207	2.378824
H	-4.059373	-1.084359	2.098381
H	-5.453604	-1.200805	0.100163
H	-2.722008	2.039898	0.640251
H	-6.535396	0.014074	-1.749479
H	-3.800051	3.258620	-1.210458
H	-5.709904	2.249859	-2.415003

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	1.337060
O1	C14	1.430658
O2	C10	1.204665
O3	C18	1.351479
O3	C17	1.345017
C4	C6	1.517129
C4	C8	1.508941
C4	C7	1.510524
C4	C5	1.490054
C5	C9	1.484998
C5	H26	1.087586
C5	C6	1.518823
C6	C10	1.476721
C6	H27	1.083855
C7	H30	1.091436
C7	H29	1.089999
C7	H28	1.092135
C8	H32	1.086851
C8	H33	1.091842
C8	H31	1.091672
C9	C11	1.334276
C9	H34	1.086471
C11	C13	1.499649
C11	C12	1.498625
C12	H36	1.089397
C12	H35	1.092865
C12	H37	1.093194
C13	H40	1.087471
C13	H38	1.092893
C13	H39	1.093889
C14	C15	1.487171
C14	H42	1.089537
C14	H41	1.090800
C15	C16	1.432402
C15	C17	1.352627
C16	C18	1.353419
C16	H43	1.078049
C17	H44	1.077612
C18	C19	1.489432
C19	H46	1.094609
C19	C20	1.503683
C19	H45	1.094855
C20	C21	1.390278
C20	C22	1.390816
C21	C23	1.386857
C21	H47	1.083682
C22	H48	1.084085
C22	C24	1.387106
C23	C25	1.387042
C23	H49	1.082228
C24	C25	1.387215
C24	H50	1.082361
C25	H51	1.082095

Total SCF energy

	Value	Units
Total Energy	-1079.73201043	Eh
Nuclear Repulsion	2151.70028944	Eh
Electronic Energy	-3231.43229986	Eh
One Electron Energy	-5741.68074526	Eh
Two Electron Energy	2510.24844540	Eh
Potential Energy	-2154.63659161	Eh
Kinetic Energy	1074.90458118	Eh
Virial Ratio	2.00449103
Dispersion correction	-0.025271167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.47367	-15.93758	-0.46391
y	16.04338	-15.48267	0.56071
z	-2.44982	1.99155	-0.45827
μ [Debye]			2.18598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73201043	Eh
Final Single Point Energy	-1079.75728159
Nuclear Repulsion	2151.70028944	Eh
Dispersion correction	-0.025271167	Eh

Report data

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