Resmethrin_RR_CONF99_octanol

Title:	Resmethrin_RR_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409256
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_CONF99_octanol
O	1.564809	-1.966201	-0.520506
O	0.716154	-0.673346	-2.138052
O	-2.145613	-3.073241	1.397817
C	1.415615	1.484388	0.086254
C	2.282567	1.631106	-1.119427
C	2.150075	0.271076	-0.474477
C	1.915822	1.977697	1.421604
C	-0.081350	1.611458	-0.064325
C	3.583378	2.349773	-1.086748
C	1.404004	-0.804283	-1.151921
C	4.633957	2.053036	-1.855919
C	5.903250	2.845940	-1.790279
C	4.637964	0.925913	-2.841581
C	0.708843	-3.065326	-0.881173
C	-0.599447	-2.929154	-0.186600
C	-1.709288	-2.094306	-0.537802
C	-0.930446	-3.495906	0.998259
C	-2.614231	-2.213682	0.462197
C	-3.903500	-1.520001	0.732982
C	-3.672410	-0.110196	1.227792
C	-3.084688	0.117705	2.471123
C	-4.000471	0.982977	0.432967
C	-2.831219	1.409825	2.906820
C	-3.749161	2.278884	0.867876
C	-3.161864	2.496077	2.105478
H	1.732978	1.722181	-2.053571
H	2.984595	-0.069001	0.129259
H	1.703188	3.041991	1.545116
H	2.989326	1.836296	1.547884
H	1.415797	1.447598	2.234806
H	-0.441324	1.328638	-1.051491
H	-0.376877	2.649825	0.100165
H	-0.604388	1.001152	0.675302
H	3.663276	3.192791	-0.405601
H	6.131814	3.303336	-2.756714
H	5.854836	3.640571	-1.045597
H	6.754036	2.204699	-1.544821
H	5.437564	0.215546	-2.613970
H	3.700167	0.373567	-2.871941
H	4.837383	1.297690	-3.850342
H	1.235632	-3.955535	-0.540851
H	0.597538	-3.132772	-1.963545
H	-1.816042	-1.476696	-1.414959
H	-0.420146	-4.195999	1.642038
H	-4.482482	-2.089951	1.463524
H	-4.495128	-1.492689	-0.183501
H	-2.820601	-0.721186	3.104870
H	-4.457727	0.821728	-0.536369
H	-2.373909	1.570009	3.875132
H	-4.012770	3.118135	0.236604
H	-2.963545	3.504490	2.445626

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	1.439039
O1	C10	1.332140
O2	C10	1.209436
O3	C17	1.347191
O3	C18	1.354190
C4	C7	1.508881
C4	C5	1.492246
C4	C6	1.525115
C4	C8	1.509876
C5	C9	1.486492
C5	H26	1.087643
C5	C6	1.511025
C6	H27	1.084700
C6	C10	1.473753
C7	H29	1.090115
C7	H28	1.092332
C7	H30	1.091937
C8	H33	1.092287
C8	H31	1.088148
C8	H32	1.092062
C9	H34	1.086749
C9	C11	1.335437
C11	C12	1.498035
C11	C13	1.497315
C12	H35	1.093366
C12	H37	1.093287
C12	H36	1.090107
C13	H40	1.093428
C13	H38	1.093521
C13	H39	1.088793
C14	H42	1.090168
C14	H41	1.088943
C14	C15	1.487480
C15	C17	1.354496
C15	C16	1.432502
C16	H43	1.078074
C16	C18	1.353946
C17	H44	1.079346
C18	C19	1.488870
C19	H46	1.091197
C19	C20	1.511883
C19	H45	1.092591
C20	C21	1.393997
C20	C22	1.390826
C21	C23	1.386958
C21	H47	1.084027
C22	H48	1.083834
C22	C24	1.389848
C23	H49	1.082783
C23	C25	1.389755
C24	C25	1.386993
C24	H50	1.082745
C25	H51	1.082556

Solvation input


CPCM Dielectric	-0.02352337Eh
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	-1079.75107325	Eh
Nuclear Repulsion	2178.89040921	Eh
Electronic Energy	-3258.64148246	Eh
One Electron Energy	-5797.31641925	Eh
Two Electron Energy	2538.67493679	Eh
Potential Energy	-2154.60959351	Eh
Kinetic Energy	1074.85852026	Eh
Virial Ratio	2.00455181
Dispersion correction	-0.026648145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.43383	-18.07746	0.35637
y	17.69593	-17.73457	-0.03864
z	-3.37361	4.03756	0.66396
μ [Debye]			1.91789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75107325	Eh
Final Single Point Energy	-1079.7777214
CPCM Dielectric	-0.02352337	Eh
Nuclear Repulsion	2178.89040921	Eh
Dispersion correction	-0.026648145	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License