Resmethrin_RR_CONF108_water

Title:	Resmethrin_RR_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445207
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_CONF108_water
O	1.599960	-1.898665	-0.440514
O	0.750081	-0.753808	-2.167235
O	-2.169036	-2.776365	1.487066
C	1.503021	1.598955	-0.174666
C	2.382390	1.611106	-1.379994
C	2.214500	0.321991	-0.610691
C	2.004822	2.206662	1.112199
C	0.008807	1.733301	-0.343512
C	3.700006	2.299918	-1.389298
C	1.447413	-0.798969	-1.177215
C	4.779023	1.874399	-2.051394
C	6.066617	2.639370	-2.022535
C	4.802921	0.617988	-2.865705
C	0.746962	-3.029484	-0.700621
C	-0.582066	-2.821368	-0.066162
C	-1.712601	-2.098640	-0.572323
C	-0.924509	-3.207802	1.185057
C	-2.642894	-2.097827	0.410171
C	-3.962095	-1.427510	0.549354
C	-3.810927	-0.109737	1.272855
C	-3.645083	1.070877	0.554426
C	-3.772008	-0.061121	2.663820
C	-3.442314	2.277015	1.211594
C	-3.566360	1.142993	3.323323
C	-3.398180	2.315859	2.598832
H	1.845591	1.630508	-2.325797
H	3.039000	0.026459	0.028591
H	1.478572	1.775823	1.965910
H	1.824241	3.283462	1.124335
H	3.071738	2.045577	1.265104
H	-0.345790	1.418783	-1.322969
H	-0.280491	2.778483	-0.216892
H	-0.524481	1.152992	0.412153
H	3.769800	3.228942	-0.830020
H	6.878257	2.021695	-1.629599
H	6.367718	2.938953	-3.029506
H	5.998278	3.537565	-1.409128
H	5.559138	-0.073784	-2.485500
H	3.848003	0.095843	-2.882649
H	5.082213	0.837617	-3.899330
H	1.261724	-3.873784	-0.246493
H	0.668964	-3.218185	-1.770949
H	-1.818608	-1.636224	-1.540260
H	-0.407116	-3.775352	1.943070
H	-4.662630	-2.076662	1.079673
H	-4.369133	-1.260564	-0.448271
H	-3.672739	1.046325	-0.528696
H	-3.905883	-0.970547	3.237599
H	-3.316615	3.186626	0.638418
H	-3.538326	1.165031	4.405141
H	-3.237055	3.254685	3.112506

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	1.440143
O1	C10	1.332415
O2	C10	1.211797
O3	C17	1.351368
O3	C18	1.358182
C4	C5	1.492063
C4	C6	1.525437
C4	C7	1.509017
C4	C8	1.509713
C5	C9	1.486829
C5	H26	1.087692
C5	C6	1.510573
C6	H27	1.084353
C6	C10	1.471708
C7	H30	1.089788
C7	H29	1.091904
C7	H28	1.091505
C8	H31	1.088116
C8	H32	1.091848
C8	H33	1.091872
C9	H34	1.086623
C9	C11	1.335558
C11	C12	1.497969
C11	C13	1.497412
C12	H36	1.092887
C12	H35	1.093014
C12	H37	1.089813
C13	H40	1.092987
C13	H38	1.093146
C13	H39	1.088481
C14	H42	1.089630
C14	H41	1.088143
C14	C15	1.487335
C15	C16	1.434100
C15	C17	1.353568
C16	H43	1.077946
C16	C18	1.353048
C17	H44	1.079070
C18	C19	1.486266
C19	H45	1.092422
C19	H46	1.090324
C19	C20	1.510904
C20	C22	1.392358
C20	C21	1.391939
C21	H47	1.083753
C21	C23	1.388436
C22	C24	1.388210
C22	H48	1.083605
C23	H49	1.082462
C23	C25	1.388483
C24	H50	1.082406
C24	C25	1.388808
C25	H51	1.082228

Solvation input


CPCM Dielectric	-0.02847340Eh
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	-1079.73839895	Eh
Nuclear Repulsion	2161.97792928	Eh
Electronic Energy	-3241.71632823	Eh
One Electron Energy	-5763.63524628	Eh
Two Electron Energy	2521.91891805	Eh
Potential Energy	-2154.59954449	Eh
Kinetic Energy	1074.86114554	Eh
Virial Ratio	2.00453757
Dispersion correction	-0.025829428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.19641	-18.71870	0.47771
y	16.98198	-16.99168	-0.00970
z	-4.67964	5.35908	0.67944
μ [Debye]			2.11128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73839895	Eh
Final Single Point Energy	-1079.76422837
CPCM Dielectric	-0.0284734	Eh
Nuclear Repulsion	2161.97792928	Eh
Dispersion correction	-0.025829428	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License