Resmethrin_RS_CONF9_octanol

Title:	Resmethrin_RS_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408940
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_RS_CONF9_octanol
O	2.308886	1.369019	0.231775
O	2.087592	1.578659	-1.978413
O	-1.882119	2.026472	1.425035
C	4.120039	-1.026507	-0.258307
C	2.733998	-1.569837	-0.220508
C	3.066245	-0.392510	-1.147982
C	4.703299	-0.309204	0.934201
C	5.157624	-1.832268	-1.006849
C	1.851430	-1.448397	0.963902
C	2.451008	0.940157	-1.013892
C	0.521834	-1.558558	0.909354
C	-0.322784	-1.492965	2.143225
C	-0.205570	-1.736428	-0.393631
C	1.596692	2.594707	0.466863
C	0.131077	2.356325	0.551531
C	-0.810070	2.135099	-0.508163
C	-0.585884	2.274100	1.697106
C	-2.014068	1.939021	0.079629
C	-3.363721	1.617697	-0.458260
C	-3.637791	0.131122	-0.473687
C	-3.592947	-0.580787	-1.668316
C	-3.912864	-0.557917	0.705677
C	-3.818958	-1.951128	-1.688150
C	-4.132072	-1.928331	0.690025
C	-4.085610	-2.630205	-0.507989
H	2.579502	-2.482732	-0.791909
H	3.147511	-0.662485	-2.194651
H	5.219564	-1.030996	1.570825
H	5.442299	0.428699	0.615592
H	3.972596	0.201737	1.553934
H	5.605558	-2.582954	-0.352273
H	4.729919	-2.354952	-1.863562
H	5.961329	-1.191746	-1.376091
H	2.324378	-1.303438	1.930367
H	-1.048862	-0.678010	2.082454
H	0.273083	-1.347126	3.044523
H	-0.905297	-2.410070	2.268479
H	-1.276239	-1.867053	-0.241334
H	0.152630	-2.608845	-0.945824
H	-0.070690	-0.873961	-1.051155
H	1.846456	3.335253	-0.293111
H	1.974033	2.956541	1.422293
H	-0.615355	2.126317	-1.568468
H	-0.316066	2.379888	2.736808
H	-3.430214	2.011832	-1.473129
H	-4.126436	2.134291	0.130532
H	-3.381425	-0.059292	-2.594633
H	-3.961535	-0.021131	1.645935
H	-3.784339	-2.488199	-2.627695
H	-4.343566	-2.448629	1.615801
H	-4.258805	-3.698720	-0.520889

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	1.436940
O1	C10	1.325069
O2	C10	1.212459
O3	C18	1.354687
O3	C17	1.347430
C4	C6	1.517879
C4	C7	1.508904
C4	C5	1.489210
C4	C8	1.512002
C5	C9	1.482060
C5	H26	1.088001
C5	C6	1.535153
C6	C10	1.473940
C6	H27	1.083977
C7	H30	1.085844
C7	H29	1.091849
C7	H28	1.092155
C8	H33	1.092039
C8	H31	1.092082
C8	H32	1.090911
C9	H34	1.085701
C9	C11	1.335266
C11	C12	1.496703
C11	C13	1.502839
C12	H35	1.093176
C12	H37	1.093660
C12	H36	1.090259
C13	H40	1.092877
C13	H38	1.089307
C13	H39	1.092857
C14	H42	1.089108
C14	C15	1.487287
C14	H41	1.090115
C15	C17	1.353934
C15	C16	1.434451
C16	C18	1.354089
C16	H43	1.078071
C17	H44	1.079339
C18	C19	1.487998
C19	C20	1.511707
C19	H45	1.090744
C19	H46	1.093288
C20	C22	1.393320
C20	C21	1.391389
C21	C23	1.388996
C21	H47	1.083864
C22	H48	1.083787
C22	C24	1.387924
C23	H49	1.082769
C23	C25	1.387454
C24	H50	1.082821
C24	C25	1.389253
C25	H51	1.082537

Solvation input


CPCM Dielectric	-0.02503775Eh
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	-1079.74707994	Eh
Nuclear Repulsion	2257.49724898	Eh
Electronic Energy	-3337.24432892	Eh
One Electron Energy	-5954.46750509	Eh
Two Electron Energy	2617.22317617	Eh
Potential Energy	-2154.60223695	Eh
Kinetic Energy	1074.85515701	Eh
Virial Ratio	2.00455124
Dispersion correction	-0.030595146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.86469	-10.89187	-0.02718
y	-13.89225	13.38739	-0.50486
z	2.90017	-2.02211	0.87806
μ [Debye]			2.57540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74707994	Eh
Final Single Point Energy	-1079.77767509
CPCM Dielectric	-0.02503775	Eh
Nuclear Repulsion	2257.49724898	Eh
Dispersion correction	-0.030595146	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License