Resmethrin_RR_CONF87_octanol

Title:	Resmethrin_RR_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416095
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_CONF87_octanol
O	1.749840	-2.422773	-0.752602
O	1.996694	-1.606084	1.313671
O	-2.528920	-2.554165	-0.661433
C	3.826645	0.505414	-0.135016
C	2.458386	1.071163	0.095090
C	2.608129	-0.280481	-0.582226
C	4.678479	1.075980	-1.243381
C	4.634302	0.058989	1.058524
C	1.911099	2.202817	-0.683124
C	2.105747	-1.478287	0.116129
C	1.453156	3.356437	-0.185502
C	0.907537	4.420218	-1.090445
C	1.439665	3.709156	1.270325
C	0.967659	-3.532845	-0.271529
C	-0.449862	-3.109790	-0.117422
C	-1.059346	-2.433061	0.989197
C	-1.398297	-3.152924	-1.083224
C	-2.314019	-2.109367	0.600770
C	-3.376635	-1.288575	1.231280
C	-3.464111	0.090291	0.611551
C	-4.670739	0.576310	0.121278
C	-2.332398	0.900489	0.527143
C	-4.750250	1.845438	-0.440630
C	-2.407999	2.165768	-0.034437
C	-3.619064	2.643913	-0.520396
H	2.126931	1.007672	1.126371
H	2.445693	-0.290112	-1.654551
H	4.101806	1.335975	-2.130616
H	5.443484	0.359044	-1.547930
H	5.188914	1.980142	-0.904661
H	5.293369	-0.771612	0.796419
H	4.021302	-0.252246	1.901255
H	5.265827	0.881489	1.400910
H	1.877009	2.069902	-1.760855
H	-0.107446	4.703931	-0.798230
H	1.508324	5.332142	-1.032500
H	0.879845	4.102805	-2.132888
H	1.868384	2.942787	1.913413
H	1.999509	4.632244	1.443276
H	0.419590	3.901824	1.614171
H	1.384354	-3.933152	0.652962
H	1.065398	-4.295558	-1.042588
H	-0.615257	-2.202636	1.944075
H	-1.406546	-3.563657	-2.081487
H	-3.144294	-1.202774	2.295235
H	-4.346559	-1.787418	1.162967
H	-5.558842	-0.042537	0.175935
H	-1.379828	0.539198	0.898388
H	-5.698254	2.206884	-0.818705
H	-1.517412	2.779422	-0.094863
H	-3.677699	3.631741	-0.959438

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	1.440659
O1	C10	1.331697
O2	C10	1.209269
O3	C18	1.355428
O3	C17	1.347119
C4	C6	1.517369
C4	C8	1.508689
C4	C5	1.498384
C4	C7	1.509848
C5	H26	1.085096
C5	C9	1.478439
C5	C6	1.519250
C6	C10	1.474729
C6	H27	1.084601
C7	H28	1.089649
C7	H30	1.092147
C7	H29	1.091778
C8	H33	1.092043
C8	H32	1.087581
C8	H31	1.092230
C9	C11	1.337228
C9	H34	1.086431
C11	C13	1.498007
C11	C12	1.499417
C12	H35	1.093651
C12	H37	1.090048
C12	H36	1.093576
C13	H39	1.093357
C13	H38	1.088432
C13	H40	1.093574
C14	H42	1.088952
C14	H41	1.090213
C14	C15	1.487310
C15	C17	1.354313
C15	C16	1.433192
C16	H43	1.078009
C16	C18	1.352722
C17	H44	1.079490
C18	C19	1.483373
C19	C20	1.514261
C19	H45	1.092403
C19	H46	1.092824
C20	C22	1.394389
C20	C21	1.390156
C21	C23	1.390233
C21	H47	1.083829
C22	H48	1.084317
C22	C24	1.386369
C23	C25	1.386905
C23	H49	1.082726
C24	H50	1.083221
C24	C25	1.389769
C25	H51	1.082590

Solvation input


CPCM Dielectric	-0.02447851Eh
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	-1079.75220857	Eh
Nuclear Repulsion	2173.73461217	Eh
Electronic Energy	-3253.48682074	Eh
One Electron Energy	-5786.76031320	Eh
Two Electron Energy	2533.27349246	Eh
Potential Energy	-2154.61012439	Eh
Kinetic Energy	1074.85791581	Eh
Virial Ratio	2.00455343
Dispersion correction	-0.025103620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.17515	-16.10994	0.06521
y	22.05718	-21.65833	0.39885
z	0.22835	-0.78881	-0.56046
μ [Debye]			1.75632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75220857	Eh
Final Single Point Energy	-1079.77731219
CPCM Dielectric	-0.02447851	Eh
Nuclear Repulsion	2173.73461217	Eh
Dispersion correction	-0.025103620	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License