Resmethrin_RS_CONF65_gas

Title:	Resmethrin_RS_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444989
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_RS_CONF65_gas
O	2.157522	2.009935	0.122769
O	2.208207	0.243467	1.492826
O	-2.106334	1.497102	-1.066331
C	4.930486	-0.479175	0.238114
C	3.946950	-0.912472	-0.795177
C	3.875270	0.504202	-0.212834
C	4.921649	-1.082061	1.621972
C	6.327901	-0.167149	-0.248848
C	2.880606	-1.907067	-0.526128
C	2.684571	0.869466	0.582478
C	1.753473	-2.013241	-1.230534
C	0.729813	-3.057850	-0.908493
C	1.395504	-1.098491	-2.360713
C	0.937911	2.461217	0.717532
C	-0.259545	1.801505	0.128748
C	-0.748055	0.472604	0.350045
C	-1.131632	2.363635	-0.741047
C	-1.867802	0.346857	-0.399398
C	-2.849734	-0.756112	-0.573787
C	-4.161282	-0.476374	0.120246
C	-5.172255	0.229560	-0.522055
C	-4.366018	-0.896292	1.429620
C	-6.364130	0.507582	0.130241
C	-5.557146	-0.622942	2.084012
C	-6.560662	0.081223	1.435263
H	4.323351	-0.922791	-1.814708
H	4.215132	1.292152	-0.875020
H	5.527967	-1.990151	1.625763
H	5.365397	-0.389101	2.338468
H	3.930037	-1.331617	1.984303
H	6.825950	0.538555	0.418022
H	6.932642	-1.075018	-0.285345
H	6.326771	0.267354	-1.249430
H	3.042738	-2.597132	0.294801
H	1.024714	-3.676234	-0.061690
H	0.552462	-3.716466	-1.762389
H	-0.230775	-2.593898	-0.668260
H	1.171151	-1.665954	-3.267314
H	2.179300	-0.381908	-2.597071
H	0.496175	-0.528456	-2.112788
H	0.909949	3.532463	0.518946
H	0.967948	2.319548	1.799004
H	-0.310374	-0.278524	0.986163
H	-1.179431	3.340675	-1.194903
H	-2.404309	-1.667714	-0.171515
H	-3.021106	-0.939449	-1.638468
H	-5.026514	0.566067	-1.541341
H	-3.584148	-1.443004	1.943625
H	-7.142090	1.057656	-0.382896
H	-5.702495	-0.962312	3.101295
H	-7.491807	0.294639	1.943329

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	1.429982
O1	C10	1.337828
O2	C10	1.203134
O3	C18	1.350837
O3	C17	1.344148
C4	C8	1.512369
C4	C6	1.511246
C4	C7	1.509507
C4	C5	1.490899
C5	C9	1.482800
C5	H26	1.086843
C5	C6	1.533371
C6	H27	1.083910
C6	C10	1.477736
C7	H30	1.084830
C7	H28	1.091908
C7	H29	1.091088
C8	H31	1.091232
C8	H33	1.090852
C8	H32	1.091453
C9	C11	1.333375
C9	H34	1.084620
C11	C13	1.497402
C11	C12	1.497597
C12	H36	1.092871
C12	H37	1.093477
C12	H35	1.089239
C13	H38	1.092828
C13	H39	1.087976
C13	H40	1.093252
C14	H41	1.089856
C14	H42	1.091125
C14	C15	1.488552
C15	C16	1.433036
C15	C17	1.353909
C16	H43	1.077221
C16	C18	1.353259
C17	H44	1.078368
C18	C19	1.486991
C19	H45	1.091441
C19	H46	1.093859
C19	C20	1.509998
C20	C22	1.390219
C20	C21	1.390309
C21	H47	1.083246
C21	C23	1.386850
C22	H48	1.083705
C22	C24	1.386267
C23	H49	1.082180
C23	C25	1.386899
C24	H50	1.082203
C24	C25	1.387000
C25	H51	1.081993

Total SCF energy

	Value	Units
Total Energy	-1079.72869593	Eh
Nuclear Repulsion	2160.22988804	Eh
Electronic Energy	-3239.95858398	Eh
One Electron Energy	-5758.90860284	Eh
Two Electron Energy	2518.95001886	Eh
Potential Energy	-2154.64470033	Eh
Kinetic Energy	1074.91600440	Eh
Virial Ratio	2.00447727
Dispersion correction	-0.026372395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.77594	-16.66976	0.10618
y	-12.16176	12.33495	0.17319
z	-3.21335	2.77215	-0.44120
μ [Debye]			1.23461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72869593	Eh
Final Single Point Energy	-1079.75506833
Nuclear Repulsion	2160.22988804	Eh
Dispersion correction	-0.026372395	Eh

Report data

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