Resmethrin_RR_CONF105_gas

Title:	Resmethrin_RR_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462706
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_CONF105_gas
O	2.105047	-2.017729	0.334475
O	1.819912	-1.870825	-1.878546
O	-2.115075	-2.063167	1.429768
C	4.054189	0.344758	0.077253
C	2.692617	0.806390	0.470831
C	2.859697	-0.069590	-0.761608
C	4.988456	1.324369	-0.595007
C	4.780284	-0.646518	0.954742
C	2.223640	2.208320	0.325593
C	2.230861	-1.403660	-0.848022
C	0.964681	2.549358	0.043325
C	0.547906	3.983889	-0.074638
C	-0.127042	1.550544	-0.187172
C	1.225469	-3.143525	0.405185
C	-0.188689	-2.694512	0.526574
C	-1.075695	-2.266072	-0.512987
C	-0.883764	-2.541257	1.678312
C	-2.226879	-1.893877	0.093109
C	-3.503486	-1.329527	-0.421563
C	-3.599789	0.170734	-0.263046
C	-3.764731	0.747335	0.993487
C	-3.513811	1.003676	-1.372097
C	-3.835970	2.124356	1.134706
C	-3.588674	2.382351	-1.234936
C	-3.746751	2.947620	0.020437
H	2.276583	0.276791	1.323603
H	2.782316	0.448494	-1.710345
H	5.719405	0.797026	-1.210163
H	5.538810	1.904266	0.148919
H	4.461120	2.027862	-1.239223
H	4.108508	-1.293881	1.511179
H	5.397123	-0.110266	1.678476
H	5.444711	-1.278878	0.362890
H	2.954311	2.996042	0.486707
H	-0.235892	4.222967	0.648217
H	1.378762	4.670039	0.086520
H	0.127785	4.187519	-1.062987
H	-0.466278	1.581456	-1.225266
H	0.165058	0.526592	0.033144
H	-1.002930	1.782365	0.422090
H	1.533247	-3.686390	1.298370
H	1.364825	-3.797988	-0.455652
H	-0.865218	-2.235074	-1.569114
H	-0.636149	-2.735255	2.709816
H	-4.347692	-1.811368	0.080209
H	-3.583963	-1.591458	-1.477485
H	-3.836172	0.115602	1.870231
H	-3.384581	0.570411	-2.356896
H	-3.964010	2.556922	2.118479
H	-3.521238	3.014195	-2.110967
H	-3.804506	4.022438	0.131151

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	1.430410
O1	C10	1.338361
O2	C10	1.203786
O3	C18	1.351968
O3	C17	1.344050
C4	C5	1.490599
C4	C7	1.511432
C4	C6	1.517295
C4	C8	1.509910
C5	C9	1.485409
C5	H26	1.086637
C5	C6	1.521237
C6	C10	1.477378
C6	H27	1.083744
C7	H30	1.089954
C7	H28	1.091235
C7	H29	1.092060
C8	H31	1.086271
C8	H32	1.091718
C8	H33	1.091619
C9	C11	1.334526
C9	H34	1.086436
C11	C12	1.498498
C11	C13	1.497537
C12	H37	1.093069
C12	H36	1.089539
C12	H35	1.092711
C13	H38	1.092555
C13	H40	1.091843
C13	H39	1.087354
C14	H41	1.089591
C14	H42	1.090313
C14	C15	1.488688
C15	C17	1.353926
C15	C16	1.432141
C16	C18	1.353184
C16	H43	1.077342
C17	H44	1.078401
C18	C19	1.487650
C19	H46	1.090897
C19	C20	1.511683
C19	H45	1.093906
C20	C22	1.389669
C20	C21	1.392318
C21	C23	1.386075
C21	H47	1.082991
C22	H48	1.083627
C22	C24	1.387502
C23	H49	1.082274
C23	C25	1.388279
C24	C25	1.385813
C24	H50	1.082222
C25	H51	1.082048

Total SCF energy

	Value	Units
Total Energy	-1079.72818711	Eh
Nuclear Repulsion	2221.28958085	Eh
Electronic Energy	-3301.01776796	Eh
One Electron Energy	-5880.94735874	Eh
Two Electron Energy	2579.92959077	Eh
Potential Energy	-2154.63910144	Eh
Kinetic Energy	1074.91091433	Eh
Virial Ratio	2.00448156
Dispersion correction	-0.028546393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.73327	-12.93088	-0.19761
y	16.29988	-16.00154	0.29834
z	0.16364	0.45482	0.61845
μ [Debye]			1.81618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72818711	Eh
Final Single Point Energy	-1079.7567335
Nuclear Repulsion	2221.28958085	Eh
Dispersion correction	-0.028546393	Eh

Report data

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