Resmethrin_RR_CONF51_octanol

Title:	Resmethrin_RR_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463007
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_CONF51_octanol
O	1.688893	-2.187943	-0.291568
O	0.885555	-1.082093	-2.064524
O	-2.037837	-3.251812	1.642280
C	1.431321	1.308083	-0.069823
C	2.412906	1.338413	-1.206602
C	2.216668	0.056309	-0.433986
C	1.789255	1.955176	1.246046
C	-0.041271	1.410252	-0.388835
C	3.713931	2.034306	-1.112919
C	1.529468	-1.098447	-1.041515
C	4.171252	2.976830	-1.943297
C	5.527952	3.584012	-1.744132
C	3.416404	3.514073	-3.120492
C	0.870649	-3.338754	-0.566624
C	-0.452451	-3.174830	0.092492
C	-1.551832	-2.354873	-0.320842
C	-0.813073	-3.690824	1.291715
C	-2.481503	-2.431957	0.660576
C	-3.779049	-1.730195	0.867131
C	-3.563316	-0.270675	1.195716
C	-3.919819	0.721979	0.289564
C	-2.962288	0.102967	2.396906
C	-3.683466	2.061904	0.574075
C	-2.724114	1.438946	2.682860
C	-3.084355	2.424294	1.771144
H	1.946365	1.343528	-2.186156
H	2.994516	-0.205870	0.275499
H	1.173939	1.546395	2.050454
H	1.604691	3.030953	1.206020
H	2.832235	1.808259	1.524891
H	-0.293352	1.047396	-1.382861
H	-0.351206	2.456016	-0.338593
H	-0.640327	0.855738	0.337378
H	4.354731	1.735938	-0.287635
H	6.049590	3.157768	-0.886890
H	6.157058	3.437252	-2.626384
H	5.458680	4.664688	-1.592534
H	3.951168	3.306722	-4.051558
H	2.409168	3.113133	-3.219281
H	3.331062	4.602017	-3.052711
H	1.412721	-4.181046	-0.139572
H	0.781587	-3.504457	-1.640437
H	-1.634335	-1.771253	-1.223574
H	-0.318888	-4.361404	1.978101
H	-4.337501	-2.221625	1.667216
H	-4.385220	-1.816398	-0.036232
H	-4.386465	0.447326	-0.649361
H	-2.675755	-0.656727	3.115407
H	-3.967777	2.821576	-0.143060
H	-2.257058	1.712689	3.620662
H	-2.898075	3.467177	1.993923

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	1.332231
O1	C14	1.438591
O2	C10	1.208900
O3	C17	1.347470
O3	C18	1.353789
C4	C5	1.502230
C4	C6	1.521947
C4	C7	1.509423
C4	C8	1.510210
C5	H26	1.084994
C5	C6	1.509714
C5	C9	1.478415
C6	C10	1.474719
C6	H27	1.084967
C7	H30	1.089562
C7	H29	1.092228
C7	H28	1.092148
C8	H33	1.092584
C8	H32	1.091882
C8	H31	1.087795
C9	C11	1.336795
C9	H34	1.086619
C11	C12	1.499657
C11	C13	1.498070
C12	H37	1.093454
C12	H35	1.090254
C12	H36	1.093472
C13	H38	1.093550
C13	H40	1.093389
C13	H39	1.088594
C14	H42	1.090167
C14	H41	1.088885
C14	C15	1.487245
C15	C16	1.432415
C15	C17	1.354413
C16	H43	1.078121
C16	C18	1.354035
C17	H44	1.079362
C18	C19	1.489550
C19	C20	1.511525
C19	H46	1.091301
C19	H45	1.092478
C20	C22	1.394167
C20	C21	1.390528
C21	H47	1.083869
C21	C23	1.390039
C22	C24	1.386844
C22	H48	1.084195
C23	C25	1.386807
C23	H49	1.082690
C24	H50	1.082843
C24	C25	1.389932
C25	H51	1.082560

Solvation input


CPCM Dielectric	-0.02457755Eh
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	-1079.75229736	Eh
Nuclear Repulsion	2169.53758741	Eh
Electronic Energy	-3249.28988477	Eh
One Electron Energy	-5778.51223060	Eh
Two Electron Energy	2529.22234583	Eh
Potential Energy	-2154.60459706	Eh
Kinetic Energy	1074.85229970	Eh
Virial Ratio	2.00455876
Dispersion correction	-0.026098430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21828	-15.07502	0.14326
y	23.86637	-23.58450	0.28186
z	-5.07830	5.78872	0.71042
μ [Debye]			1.97651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75229736	Eh
Final Single Point Energy	-1079.77839579
CPCM Dielectric	-0.02457755	Eh
Nuclear Repulsion	2169.53758741	Eh
Dispersion correction	-0.026098430	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License