Resmethrin_RR_CONF440_octanol

Title:	Resmethrin_RR_CONF440_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405231
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_CONF440_octanol
O	1.828519	-2.102207	-0.491808
O	2.259230	-1.081263	1.451328
O	-2.245129	-0.635341	-0.934180
C	4.818717	0.032074	0.036316
C	3.691420	0.958771	-0.248871
C	3.523495	-0.538396	-0.509970
C	5.979498	-0.018050	-0.928572
C	5.233202	-0.201591	1.468584
C	3.653012	1.908076	-1.385717
C	2.507406	-1.251783	0.279437
C	2.509258	2.308312	-1.948823
C	2.485083	3.292735	-3.075245
C	1.179272	1.780786	-1.482392
C	0.622587	-2.686082	0.029190
C	-0.511105	-1.729438	-0.083205
C	-0.873784	-0.661737	0.803074
C	-1.382410	-1.653841	-1.117000
C	-1.930118	-0.032706	0.237203
C	-2.783503	1.102073	0.671409
C	-4.188446	0.658781	1.004812
C	-4.424313	-0.126970	2.131117
C	-5.261916	1.003990	0.191894
C	-5.706758	-0.552304	2.441372
C	-6.549036	0.579420	0.500163
C	-6.775258	-0.198826	1.625665
H	3.151064	1.289468	0.636222
H	3.559865	-0.830758	-1.553214
H	6.504221	-0.971855	-0.845349
H	6.699266	0.772996	-0.707779
H	5.669013	0.095818	-1.967602
H	4.427683	-0.036494	2.179910
H	6.042798	0.484100	1.727824
H	5.607657	-1.217410	1.610826
H	4.595651	2.303013	-1.753599
H	1.994698	2.869237	-3.956052
H	1.912937	4.184571	-2.805186
H	3.486266	3.610672	-3.366941
H	1.019772	1.960960	-0.416907
H	0.350916	2.244565	-2.018475
H	1.098939	0.700874	-1.633006
H	0.767212	-3.028354	1.054289
H	0.446721	-3.561587	-0.593868
H	-0.413142	-0.403170	1.742933
H	-1.499847	-2.238568	-2.016819
H	-2.811093	1.872289	-0.104384
H	-2.313776	1.555467	1.546205
H	-3.596065	-0.406553	2.772728
H	-5.093730	1.613595	-0.688292
H	-5.874254	-1.157874	3.323211
H	-7.374968	0.856823	-0.142666
H	-7.777144	-0.530604	1.866687

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	C10	1.333764
O1	C14	1.437575
O2	C10	1.209957
O3	C17	1.347238
O3	C18	1.354452
C4	C8	1.509234
C4	C6	1.517058
C4	C7	1.510276
C4	C5	1.486909
C5	C9	1.481578
C5	H26	1.088455
C5	C6	1.529013
C6	H27	1.084046
C6	C10	1.471231
C7	H30	1.090390
C7	H28	1.091789
C7	H29	1.092048
C8	H32	1.092164
C8	H31	1.087245
C8	H33	1.091942
C9	C11	1.336207
C9	H34	1.086223
C11	C12	1.496162
C11	C13	1.504893
C12	H36	1.093460
C12	H35	1.093457
C12	H37	1.090201
C13	H38	1.092319
C13	H40	1.093320
C13	H39	1.090252
C14	C15	1.487635
C14	H42	1.088871
C14	H41	1.090364
C15	C16	1.434229
C15	C17	1.354112
C16	H43	1.078139
C16	C18	1.353415
C17	H44	1.079524
C18	C19	1.484764
C19	C20	1.510473
C19	H46	1.091548
C19	H45	1.093549
C20	C21	1.393413
C20	C22	1.390087
C21	C23	1.386302
C21	H47	1.084355
C22	C24	1.389952
C22	H48	1.083804
C23	H49	1.082779
C23	C25	1.389970
C24	C25	1.386938
C24	H50	1.082749
C25	H51	1.082564

Solvation input


CPCM Dielectric	-0.02383825Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75084845	Eh
Nuclear Repulsion	2119.70125242	Eh
Electronic Energy	-3199.45210087	Eh
One Electron Energy	-5678.64294267	Eh
Two Electron Energy	2479.19084180	Eh
Potential Energy	-2154.61391754	Eh
Kinetic Energy	1074.86306909	Eh
Virial Ratio	2.00454735
Dispersion correction	-0.024931324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.33734	-19.32844	0.00890
y	11.32093	-11.10784	0.21308
z	-5.87128	5.02825	-0.84303
μ [Debye]			2.21032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75084845	Eh
Final Single Point Energy	-1079.77577977
CPCM Dielectric	-0.02383825	Eh
Nuclear Repulsion	2119.70125242	Eh
Dispersion correction	-0.024931324	Eh

Report data

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