Resmethrin_RR_CONF143_octanol

Title:	Resmethrin_RR_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462910
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF143_octanol
O	1.246326	-1.489327	-0.429468
O	1.169503	0.099959	-1.998525
O	-2.839780	0.291615	-0.116782
C	3.444360	1.352284	-0.214188
C	4.033763	0.708248	-1.432372
C	3.078530	-0.081069	-0.565022
C	4.312772	1.525527	1.007964
C	2.447577	2.470095	-0.393909
C	5.453856	0.293132	-1.500517
C	1.747475	-0.445220	-1.087718
C	6.391733	0.843522	-2.277169
C	7.798761	0.327727	-2.271986
C	6.148528	1.999564	-3.198189
C	-0.050547	-1.969036	-0.816720
C	-1.141971	-1.126369	-0.263030
C	-1.537716	-1.009735	1.109658
C	-1.968652	-0.307446	-0.952630
C	-2.571341	-0.136504	1.139795
C	-3.447446	0.363867	2.231560
C	-4.840529	-0.212800	2.138231
C	-5.812628	0.392604	1.346575
C	-5.160968	-1.388274	2.811455
C	-7.077465	-0.167527	1.227611
C	-6.425784	-1.948401	2.697672
C	-7.387897	-1.340501	1.902514
H	3.600405	1.053273	-2.366183
H	3.526078	-0.830214	0.079693
H	3.699860	1.633827	1.904994
H	4.923216	2.426479	0.914713
H	4.988499	0.686177	1.170271
H	1.722020	2.485382	0.422427
H	1.897744	2.409667	-1.330371
H	2.970426	3.428990	-0.384561
H	5.747286	-0.531177	-0.856470
H	8.100091	-0.001759	-3.270129
H	8.504187	1.110625	-1.980501
H	7.927995	-0.512130	-1.589086
H	6.404905	1.738013	-4.228264
H	5.119930	2.355778	-3.190773
H	6.789350	2.843133	-2.928087
H	-0.097825	-2.977763	-0.407750
H	-0.124957	-2.046338	-1.902616
H	-1.108827	-1.521015	1.957766
H	-2.049759	-0.061839	-2.000291
H	-3.490150	1.456278	2.207263
H	-2.989840	0.086050	3.181801
H	-5.582717	1.311881	0.820395
H	-4.414316	-1.869340	3.432714
H	-7.822494	0.314240	0.607094
H	-6.660342	-2.860517	3.231911
H	-8.374440	-1.776712	1.811775

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	1.332142
O1	C14	1.435954
O2	C10	1.208653
O3	C17	1.347731
O3	C18	1.354375
C4	C7	1.509241
C4	C8	1.508435
C4	C5	1.498716
C4	C6	1.520334
C5	C6	1.512543
C5	C9	1.481091
C5	H26	1.085746
C6	H27	1.084977
C6	C10	1.475644
C7	H28	1.091812
C7	H29	1.092269
C7	H30	1.089706
C8	H33	1.092217
C8	H32	1.087625
C8	H31	1.092278
C9	C11	1.336312
C9	H34	1.086454
C11	C12	1.498599
C11	C13	1.497952
C12	H36	1.093398
C12	H35	1.093458
C12	H37	1.090144
C13	H40	1.093260
C13	H38	1.093249
C13	H39	1.088557
C14	H42	1.091184
C14	H41	1.089505
C14	C15	1.485889
C15	C17	1.352621
C15	C16	1.433349
C16	H43	1.079185
C16	C18	1.353448
C17	H44	1.079118
C18	C19	1.486567
C19	H45	1.093515
C19	H46	1.090662
C19	C20	1.510608
C20	C21	1.392196
C20	C22	1.391995
C21	C23	1.388421
C21	H47	1.083879
C22	H48	1.083917
C22	C24	1.387966
C23	H49	1.082686
C23	C25	1.388427
C24	C25	1.388337
C24	H50	1.082767
C25	H51	1.082488

Solvation input


CPCM Dielectric	-0.02561980Eh
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	-1079.75485057	Eh
Nuclear Repulsion	2029.08136257	Eh
Electronic Energy	-3108.83621313	Eh
One Electron Energy	-5497.54819714	Eh
Two Electron Energy	2388.71198401	Eh
Potential Energy	-2154.61938354	Eh
Kinetic Energy	1074.86453297	Eh
Virial Ratio	2.00454971
Dispersion correction	-0.021973032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.44504	-30.80677	0.63827
y	10.08496	-10.35265	-0.26770
z	-3.44776	4.33816	0.89040
μ [Debye]			2.86656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75485057	Eh
Final Single Point Energy	-1079.7768236
CPCM Dielectric	-0.0256198	Eh
Nuclear Repulsion	2029.08136257	Eh
Dispersion correction	-0.021973032	Eh

Report data

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