Resmethrin_RR_CONF150_octanol

Title:	Resmethrin_RR_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405308
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_CONF150_octanol
O	1.708418	-1.743601	-0.089276
O	2.414341	-0.262741	1.429063
O	-2.001771	0.188726	1.447335
C	4.940543	-0.124904	-0.424936
C	4.043336	1.024711	-0.724845
C	3.469065	-0.382222	-0.716803
C	5.892930	-0.611172	-1.491215
C	5.492198	-0.280430	0.971391
C	4.121103	1.795767	-1.992038
C	2.504370	-0.760351	0.330319
C	3.096357	2.435885	-2.561466
C	3.275392	3.232656	-3.817304
C	1.704240	2.419542	-2.010170
C	0.687209	-2.208572	0.805795
C	-0.495735	-1.308652	0.810883
C	-1.488407	-1.175844	-0.215082
C	-0.863723	-0.448083	1.787776
C	-2.378035	-0.255813	0.225126
C	-3.639262	0.293353	-0.337350
C	-4.833305	-0.056486	0.517828
C	-5.254263	0.798771	1.531612
C	-5.505615	-1.261689	0.334542
C	-6.323404	0.455945	2.348573
C	-6.577057	-1.605486	1.147086
C	-6.988162	-0.747564	2.158710
H	3.756345	1.605502	0.148810
H	3.270016	-0.820478	-1.688270
H	6.814442	-0.024941	-1.483611
H	5.469885	-0.552313	-2.494223
H	6.166166	-1.652848	-1.311624
H	5.633407	-1.332753	1.226628
H	4.861342	0.169343	1.734444
H	6.469341	0.203206	1.031674
H	5.097737	1.865849	-2.463252
H	4.302553	3.203393	-4.181250
H	2.624143	2.863217	-4.614004
H	3.004224	4.280078	-3.659622
H	1.368490	3.434092	-1.778856
H	1.001476	2.026483	-2.749921
H	1.602521	1.822359	-1.105243
H	1.087008	-2.341618	1.811997
H	0.419038	-3.192468	0.422563
H	-1.533672	-1.710062	-1.151577
H	-0.435169	-0.199621	2.746448
H	-3.760478	-0.111452	-1.342991
H	-3.561900	1.379564	-0.440990
H	-4.745417	1.743676	1.682528
H	-5.187502	-1.938958	-0.449980
H	-6.638946	1.132517	3.132786
H	-7.092511	-2.544623	0.989653
H	-7.823402	-1.014649	2.793500

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	1.332809
O1	C14	1.435346
O2	C10	1.209529
O3	C17	1.347805
O3	C18	1.353878
C4	C8	1.509384
C4	C7	1.510115
C4	C6	1.522053
C4	C5	1.488805
C5	C9	1.485380
C5	H26	1.087637
C5	C6	1.519642
C6	H27	1.084176
C6	C10	1.473120
C7	H28	1.092204
C7	H30	1.091787
C7	H29	1.090164
C8	H32	1.087440
C8	H31	1.092003
C8	H33	1.091946
C9	H34	1.086632
C9	C11	1.335703
C11	C13	1.497392
C11	C12	1.498008
C12	H35	1.090125
C12	H36	1.093317
C12	H37	1.093384
C13	H38	1.093410
C13	H40	1.088975
C13	H39	1.093437
C14	C15	1.486351
C14	H42	1.089419
C14	H41	1.090863
C15	C17	1.352891
C15	C16	1.433750
C16	H43	1.079102
C16	C18	1.353395
C17	H44	1.079094
C18	C19	1.486155
C19	H46	1.093883
C19	C20	1.509787
C19	H45	1.090814
C20	C21	1.391556
C20	C22	1.392160
C21	H47	1.083764
C21	C23	1.388531
C22	H48	1.084142
C22	C24	1.387952
C23	H49	1.082731
C23	C25	1.387943
C24	C25	1.388676
C24	H50	1.082800
C25	H51	1.082552

Solvation input


CPCM Dielectric	-0.02475461Eh
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	-1079.75396629	Eh
Nuclear Repulsion	2067.27184039	Eh
Electronic Energy	-3147.02580668	Eh
One Electron Energy	-5573.93459492	Eh
Two Electron Energy	2426.90878824	Eh
Potential Energy	-2154.62068867	Eh
Kinetic Energy	1074.86672238	Eh
Virial Ratio	2.00454684
Dispersion correction	-0.022666154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.20675	-21.30267	-0.09592
y	8.18294	-8.55826	-0.37532
z	-13.45066	12.27378	-1.17688
μ [Debye]			3.14928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75396629	Eh
Final Single Point Energy	-1079.77663244
CPCM Dielectric	-0.02475461	Eh
Nuclear Repulsion	2067.27184039	Eh
Dispersion correction	-0.022666154	Eh

Report data

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