Resmethrin_RR_CONF657_octanol

Title:	Resmethrin_RR_CONF657_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445288
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_CONF657_octanol
O	1.601444	-1.906035	-0.061234
O	1.693985	0.004620	1.097269
O	-2.394198	-0.717517	-0.729223
C	4.517958	0.194479	-0.295653
C	3.538184	1.085222	-0.997105
C	3.176984	-0.361013	-0.749575
C	5.719584	-0.302646	-1.061123
C	4.799874	0.434734	1.166384
C	3.745271	1.551587	-2.389864
C	2.101596	-0.696336	0.202355
C	4.152537	2.775048	-2.738847
C	4.317887	3.156738	-4.178587
C	4.479949	3.856563	-1.755415
C	0.526443	-2.391410	0.738638
C	-0.794168	-1.875281	0.280073
C	-2.069821	-2.398518	0.666799
C	-1.058298	-0.856443	-0.569994
C	-3.003554	-1.657918	0.023388
C	-4.491083	-1.670719	0.042294
C	-5.057844	-0.685122	1.037711
C	-5.582760	-1.129624	2.247114
C	-5.040483	0.683540	0.777145
C	-6.079902	-0.228480	3.179727
C	-5.532019	1.586272	1.709422
C	-6.053496	1.133154	2.914511
H	3.033215	1.786285	-0.338717
H	3.230662	-1.021140	-1.608963
H	5.489549	-0.536744	-2.100251
H	6.124641	-1.206000	-0.600455
H	6.510037	0.451199	-1.060701
H	5.039028	-0.497859	1.682110
H	3.971826	0.905987	1.691272
H	5.664944	1.093677	1.266870
H	3.548254	0.832164	-3.179898
H	4.067906	2.337566	-4.853127
H	3.683680	4.009452	-4.435582
H	5.346107	3.464082	-4.388062
H	5.506768	4.204180	-1.897576
H	3.838322	4.728710	-1.907107
H	4.380150	3.544325	-0.717070
H	0.692465	-2.164053	1.794623
H	0.559565	-3.476450	0.635367
H	-2.258393	-3.222546	1.337626
H	-0.438573	-0.175357	-1.132143
H	-4.821030	-2.678862	0.295866
H	-4.873528	-1.456630	-0.959334
H	-5.605822	-2.191846	2.461608
H	-4.641457	1.049743	-0.161581
H	-6.490098	-0.592699	4.113260
H	-5.509806	2.647009	1.493374
H	-6.440140	1.837559	3.639897

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	1.425136
O1	C10	1.335291
O2	C10	1.207625
O3	C17	1.352510
O3	C18	1.349849
C4	C5	1.498471
C4	C8	1.508228
C4	C6	1.520798
C4	C7	1.508967
C5	H26	1.086259
C5	C9	1.483293
C5	C6	1.511070
C6	H27	1.084987
C6	C10	1.474812
C7	H29	1.091941
C7	H28	1.089727
C7	H30	1.092290
C8	H31	1.092199
C8	H32	1.087773
C8	H33	1.092085
C9	C11	1.335856
C9	H34	1.086526
C11	C12	1.498626
C11	C13	1.498003
C12	H37	1.093424
C12	H35	1.090201
C12	H36	1.093337
C13	H39	1.093314
C13	H38	1.093346
C13	H40	1.088858
C14	H42	1.090447
C14	H41	1.092867
C14	C15	1.490196
C15	C16	1.432000
C15	C17	1.352926
C16	H43	1.079162
C16	C18	1.354372
C17	H44	1.078865
C18	C19	1.487704
C19	H46	1.093324
C19	H45	1.090649
C19	C20	1.511117
C20	C21	1.391321
C20	C22	1.393353
C21	C23	1.388876
C21	H47	1.083907
C22	H48	1.083759
C22	C24	1.387686
C23	C25	1.387474
C23	H49	1.082774
C24	H50	1.082743
C24	C25	1.389062
C25	H51	1.082527

Solvation input


CPCM Dielectric	-0.02681926Eh
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	-1079.75258777	Eh
Nuclear Repulsion	2035.64610262	Eh
Electronic Energy	-3115.39869039	Eh
One Electron Energy	-5510.58644341	Eh
Two Electron Energy	2395.18775302	Eh
Potential Energy	-2154.60378317	Eh
Kinetic Energy	1074.85119540	Eh
Virial Ratio	2.00456007
Dispersion correction	-0.022121644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.79274	-27.29645	0.49628
y	12.90685	-13.56631	-0.65946
z	-8.29302	7.78541	-0.50762
μ [Debye]			2.46288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75258777	Eh
Final Single Point Energy	-1079.77470941
CPCM Dielectric	-0.02681926	Eh
Nuclear Repulsion	2035.64610262	Eh
Dispersion correction	-0.022121644	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License