Resmethrin_RR_CONF35_octanol

Title:	Resmethrin_RR_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462969
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_CONF35_octanol
O	2.076214	-1.986304	0.379770
O	2.165584	-2.095518	-1.848070
O	-2.112319	-2.078455	-0.734912
C	3.996719	0.418586	0.159836
C	2.583353	0.869333	0.274329
C	2.962898	-0.141902	-0.802533
C	5.008367	1.339853	-0.480718
C	4.590966	-0.434320	1.253790
C	2.094417	2.213727	-0.114845
C	2.385596	-1.496885	-0.818556
C	0.827706	2.435061	-0.478685
C	0.324328	3.804972	-0.807885
C	-0.168942	1.311801	-0.565613
C	1.198555	-3.124981	0.427412
C	-0.208754	-2.684050	0.228736
C	-1.094178	-2.158499	1.225486
C	-0.887747	-2.603147	-0.940698
C	-2.235637	-1.810461	0.586642
C	-3.506434	-1.190413	1.046128
C	-3.580039	0.279729	0.706653
C	-4.045594	0.705106	-0.534570
C	-3.145730	1.233544	1.622754
C	-4.076411	2.056435	-0.852676
C	-3.174842	2.584864	1.307794
C	-3.640321	3.000708	0.067365
H	2.038655	0.421991	1.102504
H	3.036801	0.257749	-1.807857
H	5.412036	2.041309	0.252590
H	4.586439	1.921932	-1.300354
H	5.846113	0.766704	-0.882868
H	5.323501	-1.137233	0.851680
H	3.849201	-1.002214	1.810408
H	5.111745	0.204413	1.970377
H	2.789210	3.047117	-0.063662
H	1.104855	4.562282	-0.730731
H	-0.085339	3.840964	-1.820887
H	-0.491581	4.091935	-0.138322
H	0.189561	0.501867	-1.205511
H	-0.367052	0.873147	0.415156
H	-1.123703	1.649149	-0.968507
H	1.338861	-3.544055	1.422160
H	1.497763	-3.878917	-0.300355
H	-0.898937	-2.060317	2.282320
H	-0.643158	-2.880969	-1.954028
H	-3.573184	-1.324552	2.126525
H	-4.357050	-1.719856	0.608549
H	-4.392497	-0.023535	-1.258130
H	-2.780236	0.915941	2.592633
H	-4.443030	2.372395	-1.821281
H	-2.835753	3.313864	2.033053
H	-3.666062	4.054530	-0.179372

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	1.438451
O1	C10	1.330877
O2	C10	1.211060
O3	C17	1.348045
O3	C18	1.354080
C4	C5	1.487913
C4	C7	1.510786
C4	C6	1.519568
C4	C8	1.509077
C5	C9	1.482535
C5	H26	1.087513
C5	C6	1.525216
C6	C10	1.472927
C6	H27	1.084370
C7	H29	1.090249
C7	H30	1.091807
C7	H28	1.092122
C8	H33	1.092102
C8	H31	1.091965
C8	H32	1.087448
C9	C11	1.336385
C9	H34	1.086230
C11	C12	1.496134
C11	C13	1.504186
C12	H36	1.093296
C12	H35	1.090272
C12	H37	1.093787
C13	H40	1.089815
C13	H39	1.092508
C13	H38	1.092697
C14	H41	1.088500
C14	H42	1.089766
C14	C15	1.488090
C15	C17	1.354678
C15	C16	1.433070
C16	H43	1.079193
C16	C18	1.353581
C17	H44	1.078817
C18	C19	1.486779
C19	H46	1.093313
C19	C20	1.510622
C19	H45	1.090737
C20	C21	1.392236
C20	C22	1.391987
C21	C23	1.388608
C21	H47	1.083881
C22	C24	1.387845
C22	H48	1.084031
C23	C25	1.388633
C23	H49	1.082791
C24	C25	1.388618
C24	H50	1.082785
C25	H51	1.082628

Solvation input


CPCM Dielectric	-0.02418019Eh
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	-1079.74885905	Eh
Nuclear Repulsion	2229.80598648	Eh
Electronic Energy	-3309.55484553	Eh
One Electron Energy	-5898.81097373	Eh
Two Electron Energy	2589.25612820	Eh
Potential Energy	-2154.61120437	Eh
Kinetic Energy	1074.86234532	Eh
Virial Ratio	2.00454618
Dispersion correction	-0.029258044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.64889	-11.94615	-0.29725
y	16.23513	-15.68676	0.54837
z	2.96306	-1.55139	1.41167
μ [Debye]			3.92285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74885905	Eh
Final Single Point Energy	-1079.77811709
CPCM Dielectric	-0.02418019	Eh
Nuclear Repulsion	2229.80598648	Eh
Dispersion correction	-0.029258044	Eh

Report data

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