Resmethrin_RR_CONF782_water

Title:	Resmethrin_RR_CONF782_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445056
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_CONF782_water
O	1.562771	-1.619716	0.243019
O	1.827557	0.398264	1.168501
O	-2.039006	0.085532	-1.075159
C	4.687147	0.268387	-0.084346
C	3.795120	0.959340	-1.067240
C	3.378523	-0.387337	-0.483836
C	5.934909	-0.434571	-0.565322
C	4.865698	0.890439	1.279236
C	4.108225	1.050977	-2.504797
C	2.204099	-0.455999	0.398830
C	3.844753	2.081656	-3.315532
C	4.253597	2.040071	-4.757642
C	3.160473	3.348975	-2.901249
C	0.348908	-1.816948	0.963901
C	-0.784674	-1.081724	0.337285
C	-2.097567	-0.933008	0.890267
C	-0.808350	-0.448314	-0.856219
C	-2.815891	-0.217216	-0.007687
C	-4.218594	0.279088	-0.029528
C	-5.002886	-0.255150	1.136411
C	-5.135425	0.485874	2.306035
C	-5.578883	-1.521284	1.073262
C	-5.834664	-0.025434	3.391966
C	-6.277948	-2.035352	2.155875
C	-6.407965	-1.287502	3.319398
H	3.253690	1.800212	-0.647503
H	3.483201	-1.235382	-1.150892
H	5.786745	-0.983843	-1.493854
H	6.274470	-1.150658	0.184980
H	6.742097	0.282744	-0.725285
H	4.031536	1.518426	1.581016
H	5.758684	1.518006	1.270826
H	5.010908	0.125685	2.044440
H	4.608545	0.190436	-2.938707
H	3.384017	2.120318	-5.415079
H	4.903345	2.883843	-5.004225
H	4.783993	1.122086	-5.009890
H	3.862389	4.185497	-2.918826
H	2.365808	3.599683	-3.606507
H	2.719566	3.308098	-1.908056
H	0.463633	-1.539064	2.013856
H	0.173123	-2.892671	0.933707
H	-2.446815	-1.313402	1.837114
H	-0.073037	-0.289639	-1.629500
H	-4.694340	-0.018926	-0.968322
H	-4.222629	1.372932	-0.014646
H	-4.689879	1.471720	2.367696
H	-5.479229	-2.108422	0.167828
H	-5.932167	0.564153	4.294382
H	-6.723558	-3.019535	2.090587
H	-6.954911	-1.686096	4.163926

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	1.425495
O1	C10	1.337840
O2	C10	1.209935
O3	C18	1.354512
O3	C17	1.359206
C4	C6	1.517255
C4	C8	1.509366
C4	C5	1.496399
C4	C7	1.510761
C5	C9	1.474111
C5	C6	1.525599
C5	H26	1.084616
C6	C10	1.470743
C6	H27	1.084021
C7	H28	1.088955
C7	H30	1.091642
C7	H29	1.091346
C8	H33	1.091546
C8	H31	1.086860
C8	H32	1.091483
C9	C11	1.337538
C9	H34	1.085877
C11	C12	1.499521
C11	C13	1.498655
C12	H36	1.093127
C12	H37	1.089791
C12	H35	1.093084
C13	H38	1.092137
C13	H40	1.087429
C13	H39	1.091667
C14	H42	1.090409
C14	C15	1.489366
C14	H41	1.092148
C15	C16	1.432338
C15	C17	1.351377
C16	C18	1.354500
C16	H43	1.078514
C17	H44	1.078808
C18	C19	1.488076
C19	H46	1.093953
C19	H45	1.093838
C19	C20	1.503309
C20	C21	1.390936
C20	C22	1.392428
C21	H47	1.083608
C21	C23	1.389107
C22	H48	1.083731
C22	C24	1.387447
C23	H49	1.082347
C23	C25	1.388076
C24	C25	1.389234
C24	H50	1.082334
C25	H51	1.082245

Solvation input


CPCM Dielectric	-0.03112015Eh
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	-1079.74012992	Eh
Nuclear Repulsion	2044.24856706	Eh
Electronic Energy	-3123.98869697	Eh
One Electron Energy	-5527.81972008	Eh
Two Electron Energy	2403.83102310	Eh
Potential Energy	-2154.59151772	Eh
Kinetic Energy	1074.85138781	Eh
Virial Ratio	2.00454830
Dispersion correction	-0.021931540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.09574	-24.81872	0.27702
y	9.36102	-9.95160	-0.59058
z	-10.04265	9.53452	-0.50813
μ [Debye]			2.10174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74012992	Eh
Final Single Point Energy	-1079.76206146
CPCM Dielectric	-0.03112015	Eh
Nuclear Repulsion	2044.24856706	Eh
Dispersion correction	-0.021931540	Eh

Report data

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