Resmethrin_RR_CONF178_octanol

Title:	Resmethrin_RR_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445406
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_CONF178_octanol
O	1.443919	-1.778920	-1.097138
O	2.438076	-2.204803	0.857804
O	-1.821118	-2.914587	1.516692
C	1.662268	1.133772	0.098599
C	2.431499	0.936824	-1.176070
C	2.630004	-0.032920	-0.042335
C	2.084156	2.227364	1.048004
C	0.170511	0.898675	0.092335
C	3.556814	1.826309	-1.565198
C	2.167984	-1.436130	-0.036548
C	3.435382	2.921966	-2.318668
C	4.626627	3.753434	-2.684799
C	2.125317	3.409626	-2.855721
C	0.767249	-3.049330	-1.064461
C	-0.458999	-2.940827	-0.232162
C	-1.687757	-2.308093	-0.605330
C	-0.604591	-3.285707	1.069253
C	-2.475119	-2.312505	0.495131
C	-3.794903	-1.688660	0.785701
C	-3.621364	-0.222573	1.109356
C	-3.197720	0.183640	2.372463
C	-3.816660	0.742673	0.126047
C	-2.970889	1.525854	2.644026
C	-3.594837	2.086487	0.396284
C	-3.166774	2.482199	1.655857
H	1.828957	0.568103	-2.000954
H	3.544654	0.086293	0.530206
H	3.165510	2.357318	1.086735
H	1.739074	2.011597	2.061368
H	1.647165	3.183166	0.749314
H	-0.155166	0.225325	-0.697736
H	-0.349568	1.846943	-0.058448
H	-0.169096	0.489658	1.046667
H	4.545829	1.553125	-1.207418
H	4.744485	3.817218	-3.769959
H	4.514216	4.780303	-2.326385
H	5.551759	3.352464	-2.270349
H	2.127255	3.408081	-3.949243
H	1.275473	2.815305	-2.523177
H	1.946157	4.444225	-2.551391
H	1.433866	-3.836461	-0.711745
H	0.521663	-3.256779	-2.104667
H	-1.937715	-1.885627	-1.566609
H	0.041187	-3.787203	1.773077
H	-4.281950	-2.210383	1.612487
H	-4.440307	-1.801576	-0.086445
H	-3.038534	-0.554463	3.150226
H	-4.150031	0.441538	-0.860455
H	-2.635769	1.825442	3.629074
H	-3.758242	2.824533	-0.378949
H	-2.989247	3.528934	1.867454

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	1.439754
O1	C10	1.329145
O2	C10	1.209824
O3	C17	1.348284
O3	C18	1.354181
C4	C6	1.522349
C4	C5	1.501761
C4	C7	1.508411
C4	C8	1.510182
C5	C9	1.486250
C5	H26	1.086023
C5	C6	1.505046
C6	H27	1.085633
C6	C10	1.477327
C7	H29	1.092036
C7	H28	1.089823
C7	H30	1.092581
C8	H32	1.091984
C8	H31	1.087970
C8	H33	1.092418
C9	H34	1.086640
C9	C11	1.335263
C11	C12	1.498151
C11	C13	1.497501
C12	H36	1.093415
C12	H35	1.093403
C12	H37	1.090144
C13	H38	1.093525
C13	H40	1.093211
C13	H39	1.089054
C14	H42	1.088750
C14	H41	1.090120
C14	C15	1.485994
C15	C17	1.354186
C15	C16	1.431591
C16	H43	1.079358
C16	C18	1.353134
C17	H44	1.078840
C18	C19	1.488437
C19	H46	1.090841
C19	C20	1.511383
C19	H45	1.092238
C20	C21	1.392811
C20	C22	1.391667
C21	C23	1.388070
C21	H47	1.083998
C22	C24	1.388549
C22	H48	1.083976
C23	H49	1.082764
C23	C25	1.389045
C24	C25	1.387930
C24	H50	1.082774
C25	H51	1.082563

Solvation input


CPCM Dielectric	-0.02540480Eh
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	-1079.74992269	Eh
Nuclear Repulsion	2190.00194673	Eh
Electronic Energy	-3269.75186942	Eh
One Electron Energy	-5819.17187885	Eh
Two Electron Energy	2549.42000943	Eh
Potential Energy	-2154.61383513	Eh
Kinetic Energy	1074.86391244	Eh
Virial Ratio	2.00454570
Dispersion correction	-0.027384922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.16458	-11.01760	-0.85302
y	24.62121	-23.59839	1.02283
z	-9.13069	8.01074	-1.11995
μ [Debye]			4.42310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74992269	Eh
Final Single Point Energy	-1079.77730761
CPCM Dielectric	-0.0254048	Eh
Nuclear Repulsion	2190.00194673	Eh
Dispersion correction	-0.027384922	Eh

Report data

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