Resmethrin_RR_CONF690_octanol

Title:	Resmethrin_RR_CONF690_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445278
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_CONF690_octanol
O	1.450281	-2.165002	-0.869558
O	2.123550	-1.338949	1.096069
O	-2.185955	-2.203074	1.640387
C	4.056843	0.277996	-0.821089
C	2.963734	1.162260	-0.298651
C	2.607307	-0.162760	-0.933770
C	4.735178	0.633479	-2.121154
C	4.985408	-0.374425	0.172682
C	2.562594	2.419782	-0.967349
C	2.052094	-1.252550	-0.107348
C	2.639996	3.646318	-0.441428
C	2.183780	4.847657	-1.213857
C	3.184663	3.951488	0.920369
C	0.786748	-3.258523	-0.215269
C	-0.550369	-2.851257	0.290804
C	-1.741747	-2.648700	-0.479684
C	-0.888141	-2.559330	1.568543
C	-2.702187	-2.257946	0.389948
C	-4.120737	-1.849547	0.217260
C	-4.287240	-0.352761	0.330179
C	-4.077874	0.459710	-0.781050
C	-4.609297	0.242008	1.545836
C	-4.191581	1.838558	-0.681862
C	-4.722265	1.622610	1.648741
C	-4.512852	2.424642	0.535739
H	2.887650	1.163780	0.783973
H	2.201907	-0.120185	-1.939263
H	5.213272	-0.246462	-2.556356
H	5.512046	1.383216	-1.957395
H	4.043879	1.030677	-2.863783
H	5.345334	-1.337648	-0.195296
H	4.528045	-0.536445	1.146350
H	5.858734	0.262730	0.327206
H	2.167666	2.324717	-1.974895
H	3.004031	5.555460	-1.361041
H	1.787330	4.584210	-2.194360
H	1.404533	5.389691	-0.671201
H	3.499426	3.070428	1.476199
H	4.049842	4.615436	0.842044
H	2.445528	4.482676	1.525518
H	1.407971	-3.666005	0.583103
H	0.692320	-4.021245	-0.987116
H	-1.858792	-2.781848	-1.544181
H	-0.333003	-2.573640	2.493516
H	-4.749404	-2.354097	0.955529
H	-4.450750	-2.189659	-0.765265
H	-3.825920	0.007917	-1.733767
H	-4.778568	-0.377238	2.418962
H	-4.031337	2.456249	-1.556481
H	-4.975606	2.071741	2.600760
H	-4.602760	3.500481	0.615032

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	1.332558
O1	C14	1.436718
O2	C10	1.208629
O3	C18	1.353922
O3	C17	1.347739
C4	C5	1.499917
C4	C7	1.508866
C4	C6	1.519249
C4	C8	1.508465
C5	H26	1.085295
C5	C9	1.479673
C5	C6	1.511984
C6	H27	1.084978
C6	C10	1.476102
C7	H28	1.091912
C7	H30	1.089568
C7	H29	1.091992
C8	H31	1.092132
C8	H32	1.087870
C8	H33	1.092036
C9	C11	1.336778
C9	H34	1.086349
C11	C13	1.498093
C11	C12	1.499332
C12	H36	1.089937
C12	H35	1.093371
C12	H37	1.093390
C13	H39	1.093388
C13	H38	1.088251
C13	H40	1.093017
C14	C15	1.486559
C14	H42	1.089224
C14	H41	1.090577
C15	C16	1.433200
C15	C17	1.353487
C16	C18	1.353290
C16	H43	1.079158
C17	H44	1.078869
C18	C19	1.486235
C19	C20	1.510246
C19	H46	1.090844
C19	H45	1.093085
C20	C21	1.392398
C20	C22	1.391148
C21	C23	1.387079
C21	H47	1.084098
C22	C24	1.389033
C22	H48	1.083728
C23	C25	1.388979
C23	H49	1.082672
C24	C25	1.387762
C24	H50	1.082701
C25	H51	1.082497

Solvation input


CPCM Dielectric	-0.02593856Eh
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	-1079.75485134	Eh
Nuclear Repulsion	2089.03069523	Eh
Electronic Energy	-3168.78554657	Eh
One Electron Energy	-5617.68475716	Eh
Two Electron Energy	2448.89921059	Eh
Potential Energy	-2154.62237264	Eh
Kinetic Energy	1074.86752131	Eh
Virial Ratio	2.00454691
Dispersion correction	-0.021966521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.00156	-21.02118	-0.01962
y	20.11535	-20.01750	0.09785
z	-6.53103	5.45937	-1.07166
μ [Debye]			2.73573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75485134	Eh
Final Single Point Energy	-1079.77681786
CPCM Dielectric	-0.02593856	Eh
Nuclear Repulsion	2089.03069523	Eh
Dispersion correction	-0.021966521	Eh

Report data

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