Resmethrin_RR_CONF724_octanol

Title:	Resmethrin_RR_CONF724_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409306
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_CONF724_octanol
O	1.894118	-2.067229	-0.208571
O	1.942561	-0.469261	1.356383
O	-2.109523	-0.958131	-0.780395
C	4.631399	0.317669	-0.105683
C	3.527713	1.209058	-0.557537
C	3.329532	-0.300648	-0.591519
C	5.818618	0.085816	-1.009484
C	4.993201	0.297495	1.359099
C	3.560951	1.977914	-1.825082
C	2.338136	-0.915438	0.305859
C	2.492418	2.538218	-2.398775
C	2.612581	3.335045	-3.661309
C	1.104507	2.425482	-1.846289
C	0.842537	-2.748339	0.467855
C	-0.487528	-2.164827	0.136068
C	-1.743911	-2.564613	0.694003
C	-0.775357	-1.189826	-0.756379
C	-2.690919	-1.799413	0.100914
C	-4.161095	-1.695206	0.283601
C	-4.557913	-0.409140	0.971167
C	-5.227616	0.596647	0.283702
C	-4.238740	-0.207203	2.312422
C	-5.576814	1.780664	0.922919
C	-4.585396	0.972354	2.952937
C	-5.257086	1.971901	2.258966
H	2.987782	1.687791	0.254983
H	3.389353	-0.763304	-1.570099
H	5.543495	0.028270	-2.062577
H	6.315337	-0.851300	-0.750896
H	6.552206	0.887531	-0.899887
H	5.363060	-0.684683	1.660586
H	4.161671	0.558534	2.009786
H	5.791389	1.018628	1.546488
H	4.527987	2.105872	-2.302764
H	2.258153	4.359179	-3.515489
H	3.640191	3.384385	-4.021742
H	1.995896	2.907023	-4.456131
H	0.718844	3.408679	-1.562405
H	0.419733	2.038044	-2.605388
H	1.034544	1.777786	-0.973388
H	1.006849	-2.759089	1.547690
H	0.903185	-3.781759	0.123274
H	-1.913454	-3.320710	1.445009
H	-0.173643	-0.595166	-1.426234
H	-4.485109	-2.552240	0.877209
H	-4.667962	-1.771564	-0.681884
H	-5.482621	0.454404	-0.760048
H	-3.713212	-0.981038	2.860701
H	-6.099506	2.553715	0.373814
H	-4.332248	1.112426	3.996342
H	-5.529219	2.893011	2.758445

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	1.337315
O1	C14	1.423828
O2	C10	1.207955
O3	C17	1.354348
O3	C18	1.349993
C4	C8	1.508938
C4	C6	1.520924
C4	C7	1.510000
C4	C5	1.488915
C5	C9	1.482874
C5	H26	1.086692
C5	C6	1.523037
C6	H27	1.084089
C6	C10	1.471774
C7	H30	1.092204
C7	H28	1.089958
C7	H29	1.091689
C8	H32	1.087647
C8	H31	1.091954
C8	H33	1.091903
C9	H34	1.086145
C9	C11	1.335974
C11	C13	1.498081
C11	C12	1.497787
C12	H36	1.090105
C12	H37	1.093273
C12	H35	1.093496
C13	H40	1.089202
C13	H38	1.093619
C13	H39	1.093277
C14	H41	1.092318
C14	C15	1.489846
C14	H42	1.091041
C15	C17	1.352751
C15	C16	1.431649
C16	H43	1.079091
C16	C18	1.354293
C17	H44	1.079067
C18	C19	1.485143
C19	H45	1.091725
C19	H46	1.093118
C19	C20	1.511349
C20	C22	1.393418
C20	C21	1.390222
C21	C23	1.390120
C21	H47	1.083824
C22	C24	1.386284
C22	H48	1.084256
C23	H49	1.082742
C23	C25	1.387018
C24	H50	1.082773
C24	C25	1.389913
C25	H51	1.082580

Solvation input


CPCM Dielectric	-0.02674573Eh
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	-1079.75279036	Eh
Nuclear Repulsion	2093.32740019	Eh
Electronic Energy	-3173.08019055	Eh
One Electron Energy	-5626.00510254	Eh
Two Electron Energy	2452.92491199	Eh
Potential Energy	-2154.60620718	Eh
Kinetic Energy	1074.85341682	Eh
Virial Ratio	2.00455818
Dispersion correction	-0.023068796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.03532	-18.90151	0.13381
y	12.28728	-12.83920	-0.55192
z	-7.71661	7.02237	-0.69424
μ [Debye]			2.27984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75279036	Eh
Final Single Point Energy	-1079.77585916
CPCM Dielectric	-0.02674573	Eh
Nuclear Repulsion	2093.32740019	Eh
Dispersion correction	-0.023068796	Eh

Report data

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