Resmethrin_RR_CONF1034_octanol

Title:	Resmethrin_RR_CONF1034_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462873
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_CONF1034_octanol
O	1.662220	-1.443881	0.020947
O	1.326854	-0.278217	1.899226
O	-2.469530	-2.339456	-1.146842
C	1.966911	1.503824	-1.038783
C	3.190326	0.647617	-1.210842
C	2.538108	0.736432	0.143451
C	2.127629	3.002908	-0.998732
C	0.675416	1.061518	-1.683147
C	4.538474	1.237420	-1.404802
C	1.785552	-0.363945	0.782936
C	5.172488	1.335804	-2.576373
C	6.544437	1.931486	-2.669480
C	4.589996	0.878073	-3.878348
C	0.805434	-2.511839	0.460348
C	-0.601431	-2.267553	0.046908
C	-1.578911	-1.411327	0.655302
C	-1.205471	-2.795415	-1.042565
C	-2.692494	-1.496262	-0.110430
C	-4.039386	-0.866688	-0.036138
C	-4.224795	-0.109500	1.249671
C	-3.976706	1.257719	1.315285
C	-4.620155	-0.776139	2.406706
C	-4.128197	1.948480	2.510821
C	-4.771479	-0.089797	3.602706
C	-4.526591	1.276369	3.657777
H	3.010721	-0.275569	-1.752192
H	3.036029	1.361661	0.878199
H	3.034331	3.315308	-0.481249
H	1.280323	3.468843	-0.491672
H	2.170199	3.409436	-2.011885
H	0.579379	1.522819	-2.668541
H	-0.188340	1.374970	-1.092429
H	0.610529	-0.015578	-1.827620
H	5.039594	1.614314	-0.517339
H	6.924728	2.245390	-1.697346
H	7.256001	1.217933	-3.093857
H	6.551279	2.802306	-3.330806
H	4.544360	1.707989	-4.588670
H	5.220016	0.113724	-4.341153
H	3.584357	0.471299	-3.784655
H	0.894388	-2.656413	1.537205
H	1.196068	-3.401713	-0.030829
H	-1.461697	-0.821412	1.549952
H	-0.872170	-3.490589	-1.798108
H	-4.806031	-1.642065	-0.126583
H	-4.180252	-0.196013	-0.889406
H	-3.664881	1.788958	0.423375
H	-4.813908	-1.842079	2.370252
H	-3.936699	3.013492	2.545015
H	-5.084460	-0.621643	4.492363
H	-4.648903	1.813993	4.589412

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	1.437946
O1	C10	1.327441
O2	C10	1.209899
O3	C17	1.347820
O3	C18	1.354562
C4	C7	1.508207
C4	C5	1.503143
C4	C6	1.520800
C4	C8	1.509569
C5	C9	1.484248
C5	H26	1.085168
C5	C6	1.505784
C6	C10	1.478550
C6	H27	1.085675
C7	H28	1.089721
C7	H29	1.091848
C7	H30	1.092500
C8	H31	1.092256
C8	H33	1.088677
C8	H32	1.092371
C9	C11	1.335751
C9	H34	1.086628
C11	C12	1.498583
C11	C13	1.497983
C12	H37	1.093493
C12	H35	1.090047
C12	H36	1.093424
C13	H39	1.093317
C13	H40	1.088831
C13	H38	1.093344
C14	H42	1.088910
C14	H41	1.090154
C14	C15	1.486566
C15	C16	1.434829
C15	C17	1.352943
C16	H43	1.078025
C16	C18	1.354115
C17	H44	1.079445
C18	C19	1.488624
C19	H46	1.094401
C19	H45	1.094136
C19	C20	1.503667
C20	C21	1.391094
C20	C22	1.392640
C21	C23	1.389031
C21	H47	1.083953
C22	H48	1.084019
C22	C24	1.387220
C23	C25	1.387789
C23	H49	1.082632
C24	C25	1.389033
C24	H50	1.082731
C25	H51	1.082563

Solvation input


CPCM Dielectric	-0.02562602Eh
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	-1079.75176785	Eh
Nuclear Repulsion	2112.85255123	Eh
Electronic Energy	-3192.60431908	Eh
One Electron Energy	-5664.82480936	Eh
Two Electron Energy	2472.22049028	Eh
Potential Energy	-2154.60791782	Eh
Kinetic Energy	1074.85614998	Eh
Virial Ratio	2.00455467
Dispersion correction	-0.024322164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.92688	-19.83492	0.09196
y	15.13888	-15.18792	-0.04905
z	-15.00622	13.63337	-1.37285
μ [Debye]			3.49954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75176785	Eh
Final Single Point Energy	-1079.77609001
CPCM Dielectric	-0.02562602	Eh
Nuclear Repulsion	2112.85255123	Eh
Dispersion correction	-0.024322164	Eh

Report data

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