Resmethrin_RS_CONF18_water

Title:	Resmethrin_RS_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444887
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_CONF18_water
O	2.041591	1.868282	-0.850601
O	2.574832	1.193111	1.211732
O	-1.658987	0.122890	0.779196
C	5.033495	-0.211657	-0.038443
C	3.897323	-1.120591	-0.357983
C	3.800376	0.380180	-0.684371
C	5.413879	0.091251	1.390027
C	6.235374	-0.277555	-0.952803
C	3.042137	-1.740214	0.683560
C	2.780724	1.171785	0.019155
C	1.799171	-2.178760	0.465119
C	0.997947	-2.837551	1.544289
C	1.120433	-2.063139	-0.867222
C	0.865437	2.526347	-0.350485
C	-0.241532	1.551799	-0.157057
C	-1.065557	0.972159	-1.177092
C	-0.647256	0.989936	1.005406
C	-1.906014	0.113095	-0.556385
C	-2.999146	-0.769197	-1.039172
C	-4.347998	-0.308177	-0.543184
C	-5.067385	0.649414	-1.253208
C	-4.872152	-0.793081	0.651120
C	-6.286511	1.113727	-0.779870
C	-6.090601	-0.328084	1.129009
C	-6.800884	0.627492	0.415383
H	4.018128	-1.717278	-1.258138
H	3.894855	0.621968	-1.736438
H	5.842857	1.091660	1.467366
H	4.592113	0.026979	2.096655
H	6.179076	-0.616510	1.714310
H	6.922764	-1.059402	-0.624560
H	5.952240	-0.495451	-1.983306
H	6.781191	0.667729	-0.948816
H	3.469552	-1.866164	1.673545
H	0.095494	-2.259585	1.761848
H	1.562755	-2.947256	2.469810
H	0.659984	-3.829518	1.233291
H	0.040138	-1.964142	-0.751177
H	1.287258	-2.964244	-1.464248
H	1.475160	-1.215446	-1.452860
H	0.609687	3.252789	-1.119631
H	1.084819	3.072840	0.566879
H	-1.031614	1.176374	-2.235931
H	-0.330768	1.110274	2.029513
H	-2.815175	-1.799378	-0.721600
H	-2.974734	-0.762617	-2.129374
H	-4.669532	1.034348	-2.184981
H	-4.326756	-1.543403	1.211030
H	-6.835853	1.855284	-1.345443
H	-6.485877	-0.714338	2.059649
H	-7.750861	0.989370	0.786428

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	1.437534
O1	C10	1.337124
O2	C10	1.210407
O3	C17	1.351495
O3	C18	1.358269
C4	C8	1.511592
C4	C6	1.512639
C4	C7	1.508964
C4	C5	1.489682
C5	H26	1.086696
C5	C9	1.483269
C5	C6	1.538909
C6	C10	1.470128
C6	H27	1.083620
C7	H29	1.085704
C7	H28	1.091248
C7	H30	1.091610
C8	H32	1.090679
C8	H33	1.091556
C8	H31	1.091574
C9	C11	1.336040
C9	H34	1.085641
C11	C12	1.496854
C11	C13	1.499729
C12	H36	1.089785
C12	H35	1.093526
C12	H37	1.093132
C13	H40	1.089673
C13	H39	1.093737
C13	H38	1.091011
C14	H42	1.090110
C14	C15	1.487460
C14	H41	1.088445
C15	C17	1.353374
C15	C16	1.433691
C16	H43	1.078886
C16	C18	1.352640
C17	H44	1.078629
C18	C19	1.485416
C19	H45	1.093604
C19	H46	1.090495
C19	C20	1.509286
C20	C22	1.391485
C20	C21	1.392348
C21	C23	1.387769
C21	H47	1.083818
C22	H48	1.083485
C22	C24	1.388963
C23	C25	1.389113
C23	H49	1.082385
C24	H50	1.082371
C24	C25	1.388124
C25	H51	1.082167

Solvation input


CPCM Dielectric	-0.03141386Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73745725	Eh
Nuclear Repulsion	2164.27947720	Eh
Electronic Energy	-3244.01693445	Eh
One Electron Energy	-5768.40888668	Eh
Two Electron Energy	2524.39195223	Eh
Potential Energy	-2154.60458848	Eh
Kinetic Energy	1074.86713124	Eh
Virial Ratio	2.00453110
Dispersion correction	-0.026728660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.18269	-16.27002	-0.08732
y	-10.90853	10.60128	-0.30725
z	-0.80618	-0.60775	-1.41393
μ [Debye]			3.68448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73745725	Eh
Final Single Point Energy	-1079.76418591
CPCM Dielectric	-0.03141386	Eh
Nuclear Repulsion	2164.2794772	Eh
Dispersion correction	-0.026728660	Eh

Report data

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