Resmethrin_RR_CONF541_octanol

Title:	Resmethrin_RR_CONF541_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409351
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_CONF541_octanol
O	1.285793	-1.934343	-0.831810
O	2.161874	-1.196921	1.088259
O	-2.213586	-1.919210	1.831174
C	4.089738	0.167388	-1.053377
C	3.251067	1.175511	-0.323047
C	2.583579	-0.019850	-0.952891
C	4.623377	0.517481	-2.420385
C	5.022010	-0.710624	-0.256797
C	2.987890	2.528615	-0.869309
C	2.005884	-1.082861	-0.104984
C	3.525810	3.664169	-0.415287
C	3.176058	4.987511	-1.025948
C	4.509427	3.732885	0.712453
C	0.658007	-3.035495	-0.152398
C	-0.654798	-2.649242	0.431757
C	-1.930831	-2.700053	-0.217174
C	-0.897633	-2.166597	1.674259
C	-2.840814	-2.250336	0.677935
C	-4.307387	-2.024502	0.604051
C	-4.645545	-0.556776	0.487305
C	-4.524510	0.092182	-0.739212
C	-5.047860	0.177081	1.598055
C	-4.804910	1.445364	-0.854868
C	-5.328126	1.533457	1.485797
C	-5.207134	2.171439	0.259613
H	3.338204	1.118136	0.757826
H	2.045637	0.153223	-1.879518
H	5.532911	1.115842	-2.332316
H	3.911675	1.086610	-3.017771
H	4.875781	-0.386177	-2.978813
H	4.682755	-0.882676	0.762973
H	6.006407	-0.241959	-0.195183
H	5.153393	-1.683087	-0.736562
H	2.298237	2.589032	-1.706836
H	2.750847	5.663699	-0.279190
H	4.065302	5.486422	-1.420698
H	2.456121	4.890631	-1.838720
H	4.128253	4.357597	1.524843
H	4.763314	2.760111	1.130227
H	5.439755	4.200186	0.378440
H	1.326973	-3.447463	0.603289
H	0.520698	-3.791374	-0.923980
H	-2.136271	-3.036887	-1.221676
H	-0.262061	-1.963795	2.521821
H	-4.798711	-2.452800	1.481598
H	-4.685331	-2.565696	-0.264899
H	-4.209810	-0.468149	-1.612488
H	-5.148710	-0.314641	2.558624
H	-4.711395	1.934036	-1.816557
H	-5.642933	2.091182	2.358846
H	-5.427815	3.227494	0.170306

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	1.331101
O1	C14	1.438142
O2	C10	1.208789
O3	C18	1.353891
O3	C17	1.348167
C4	C6	1.521075
C4	C7	1.508657
C4	C8	1.508170
C4	C5	1.501021
C5	H26	1.085896
C5	C9	1.482752
C5	C6	1.507027
C6	C10	1.477386
C6	H27	1.085345
C7	H28	1.092266
C7	H30	1.091855
C7	H29	1.089632
C8	H32	1.092008
C8	H33	1.092300
C8	H31	1.088406
C9	H34	1.086611
C9	C11	1.336030
C11	C12	1.498822
C11	C13	1.498006
C12	H36	1.093387
C12	H37	1.090089
C12	H35	1.093473
C13	H40	1.093364
C13	H39	1.088707
C13	H38	1.093406
C14	H41	1.090090
C14	C15	1.487913
C14	H42	1.088828
C15	C16	1.432464
C15	C17	1.354890
C16	H43	1.079207
C16	C18	1.353342
C17	H44	1.078630
C18	C19	1.485697
C19	H45	1.093127
C19	H46	1.091241
C19	C20	1.510695
C20	C22	1.390744
C20	C21	1.392889
C21	H47	1.084259
C21	C23	1.386760
C22	H48	1.083815
C22	C24	1.389571
C23	H49	1.082770
C23	C25	1.389618
C24	H50	1.082763
C24	C25	1.387511
C25	H51	1.082556

Solvation input


CPCM Dielectric	-0.02532011Eh
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	-1079.75420173	Eh
Nuclear Repulsion	2059.78903550	Eh
Electronic Energy	-3139.54323723	Eh
One Electron Energy	-5559.07775185	Eh
Two Electron Energy	2419.53451462	Eh
Potential Energy	-2154.61212663	Eh
Kinetic Energy	1074.85792490	Eh
Virial Ratio	2.00455528
Dispersion correction	-0.021975443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.58734	-24.56695	0.02039
y	18.24902	-18.28945	-0.04043
z	-8.02211	6.93173	-1.09038
μ [Debye]			2.77390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75420173	Eh
Final Single Point Energy	-1079.77617717
CPCM Dielectric	-0.02532011	Eh
Nuclear Repulsion	2059.7890355	Eh
Dispersion correction	-0.021975443	Eh

Report data

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