Resmethrin_RR_CONF62_octanol

Title:	Resmethrin_RR_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416148
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_CONF62_octanol
O	2.113735	-2.030148	0.188178
O	1.620906	-1.782034	-1.975103
O	-1.965515	-1.759219	1.414568
C	3.959763	0.406130	-0.108151
C	2.627242	0.798648	0.427768
C	2.712728	-0.008621	-0.869463
C	4.806653	1.443733	-0.807580
C	4.791024	-0.604882	0.644668
C	2.079485	2.173415	0.415519
C	2.114091	-1.352359	-0.956202
C	0.808253	2.444004	0.728422
C	0.282638	3.844662	0.757277
C	-0.168632	1.354345	1.079554
C	1.226236	-3.155817	0.312429
C	-0.173758	-2.677726	0.480398
C	-1.164569	-2.449788	-0.529312
C	-0.725243	-2.236828	1.636402
C	-2.229006	-1.890529	0.092062
C	-3.521953	-1.354765	-0.406581
C	-3.510487	0.155505	-0.461127
C	-4.133340	0.913964	0.523877
C	-2.833407	0.811272	-1.487091
C	-4.088116	2.302601	0.481925
C	-2.787210	2.196245	-1.532733
C	-3.416910	2.947136	-0.547090
H	2.297976	0.200127	1.272421
H	2.543857	0.553544	-1.781056
H	5.523920	0.962611	-1.475437
H	5.374777	2.029382	-0.081708
H	4.219233	2.138058	-1.408390
H	5.490780	-0.083424	1.301154
H	5.381341	-1.215393	-0.041629
H	4.202004	-1.272680	1.268506
H	2.746694	2.990950	0.159845
H	-0.539365	3.969026	0.047069
H	-0.125441	4.089793	1.741868
H	1.050835	4.580371	0.518176
H	-1.190455	1.731124	1.125156
H	-0.146634	0.540421	0.351840
H	0.053587	0.915778	2.056271
H	1.572456	-3.678190	1.202683
H	1.328947	-3.832382	-0.536125
H	-1.089561	-2.673284	-1.581587
H	-0.363317	-2.204301	2.652822
H	-4.345606	-1.701736	0.222497
H	-3.691116	-1.763598	-1.404152
H	-4.662838	0.417880	1.328955
H	-2.336704	0.231472	-2.256990
H	-4.579565	2.880217	1.254711
H	-2.260292	2.691252	-2.338785
H	-3.384285	4.028636	-0.582923

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	1.438827
O1	C10	1.330039
O2	C10	1.210790
O3	C18	1.354877
O3	C17	1.347440
C4	C7	1.510974
C4	C5	1.488923
C4	C6	1.518786
C4	C8	1.509926
C5	C9	1.479923
C5	H26	1.086316
C5	C6	1.530294
C6	C10	1.473608
C6	H27	1.084227
C7	H29	1.092080
C7	H28	1.091780
C7	H30	1.090010
C8	H33	1.087232
C8	H31	1.092040
C8	H32	1.091880
C9	C11	1.336846
C9	H34	1.085772
C11	C12	1.496311
C11	C13	1.504977
C12	H36	1.093635
C12	H37	1.090213
C12	H35	1.093412
C13	H39	1.092027
C13	H38	1.090029
C13	H40	1.093480
C14	H41	1.088712
C14	H42	1.090107
C14	C15	1.488881
C15	C17	1.354574
C15	C16	1.432891
C16	C18	1.353478
C16	H43	1.078360
C17	H44	1.079425
C18	C19	1.485732
C19	C20	1.511298
C19	H46	1.091288
C19	H45	1.092947
C20	C22	1.393223
C20	C21	1.390481
C21	H47	1.083798
C21	C23	1.390006
C22	C24	1.386495
C22	H48	1.084263
C23	H49	1.082756
C23	C25	1.387377
C24	H50	1.082772
C24	C25	1.389911
C25	H51	1.082585

Solvation input


CPCM Dielectric	-0.02484630Eh
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	-1079.74853903	Eh
Nuclear Repulsion	2244.57554575	Eh
Electronic Energy	-3324.32408478	Eh
One Electron Energy	-5928.48529421	Eh
Two Electron Energy	2604.16120943	Eh
Potential Energy	-2154.60768767	Eh
Kinetic Energy	1074.85914864	Eh
Virial Ratio	2.00454887
Dispersion correction	-0.029496780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.19477	-12.15670	0.03807
y	15.39907	-15.09264	0.30643
z	3.14240	-2.09756	1.04484
μ [Debye]			2.76932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74853903	Eh
Final Single Point Energy	-1079.77803581
CPCM Dielectric	-0.0248463	Eh
Nuclear Repulsion	2244.57554575	Eh
Dispersion correction	-0.029496780	Eh

Report data

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