Resmethrin_RS_CONF295_octanol

Title:	Resmethrin_RS_CONF295_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463380
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF295_octanol
O	2.313531	1.439659	0.347061
O	2.318077	1.641419	-1.873222
O	-1.905307	2.343777	-0.664286
C	4.281491	-0.868652	0.022919
C	2.919725	-1.478169	-0.013442
C	3.258645	-0.302965	-0.943471
C	4.765718	-0.094785	1.224297
C	5.394027	-1.647854	-0.641324
C	1.952963	-1.388465	1.101293
C	2.594111	1.010503	-0.876715
C	0.748663	-1.968151	1.081445
C	-0.162417	-1.917868	2.268423
C	0.233897	-2.716459	-0.118228
C	1.559718	2.656076	0.477612
C	0.109653	2.412588	0.260885
C	-0.793099	1.745593	1.151392
C	-0.628017	2.742984	-0.824469
C	-2.001574	1.734453	0.542727
C	-3.322123	1.185880	0.932527
C	-3.797958	0.017492	0.096998
C	-2.913858	-0.809629	-0.588881
C	-5.159167	-0.276108	0.045631
C	-3.377968	-1.908448	-1.300873
C	-5.624937	-1.375426	-0.660461
C	-4.734068	-2.198047	-1.337362
H	2.854346	-2.406890	-0.573066
H	3.417870	-0.589319	-1.976632
H	5.512944	0.642743	0.924653
H	3.987994	0.430536	1.770322
H	5.248287	-0.779945	1.924741
H	5.038039	-2.213177	-1.503763
H	6.188436	-0.982303	-0.985449
H	5.836703	-2.358645	0.059833
H	2.259266	-0.868071	2.002205
H	-0.406433	-2.925605	2.617001
H	-1.115398	-1.444595	2.014864
H	0.275777	-1.371807	3.104295
H	0.319769	-2.132752	-1.036459
H	-0.814104	-2.989164	0.003349
H	0.785582	-3.646524	-0.281591
H	1.942215	3.423766	-0.195636
H	1.747928	2.983048	1.499334
H	-0.564805	1.333562	2.122367
H	-0.389687	3.254181	-1.744386
H	-4.078917	1.975632	0.906508
H	-3.252207	0.875620	1.978541
H	-1.849817	-0.605684	-0.571034
H	-5.863797	0.361890	0.566976
H	-2.673651	-2.539285	-1.828665
H	-6.686403	-1.587372	-0.685424
H	-5.094960	-3.055062	-1.891535

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	1.436993
O1	C10	1.326849
O2	C10	1.211312
O3	C17	1.347774
O3	C18	1.355516
C4	C5	1.492394
C4	C8	1.511989
C4	C6	1.516616
C4	C7	1.508859
C5	C9	1.478279
C5	H26	1.086267
C5	C6	1.536530
C6	C10	1.473520
C6	H27	1.083869
C7	H28	1.091825
C7	H30	1.092217
C7	H29	1.085799
C8	H31	1.090926
C8	H32	1.092001
C8	H33	1.092157
C9	H34	1.084562
C9	C11	1.336701
C11	C13	1.504714
C11	C12	1.497168
C12	H35	1.093885
C12	H36	1.093825
C12	H37	1.090357
C13	H40	1.093647
C13	H38	1.091438
C13	H39	1.089704
C14	H42	1.089151
C14	H41	1.090374
C14	C15	1.486252
C15	C17	1.353260
C15	C16	1.432776
C16	H43	1.079203
C16	C18	1.353148
C17	H44	1.079060
C18	C19	1.482136
C19	H46	1.093295
C19	H45	1.094131
C19	C20	1.513162
C20	C22	1.393460
C20	C21	1.391471
C21	H47	1.083557
C21	C23	1.389149
C22	H48	1.084134
C22	C24	1.387086
C23	C25	1.387158
C23	H49	1.082858
C24	C25	1.388722
C24	H50	1.082707
C25	H51	1.082509

Solvation input


CPCM Dielectric	-0.02653001Eh
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	-1079.74758395	Eh
Nuclear Repulsion	2209.64688769	Eh
Electronic Energy	-3289.39447164	Eh
One Electron Energy	-5858.41413562	Eh
Two Electron Energy	2569.01966398	Eh
Potential Energy	-2154.60651063	Eh
Kinetic Energy	1074.85892668	Eh
Virial Ratio	2.00454819
Dispersion correction	-0.027805297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.88958	-11.85302	0.03656
y	-16.36195	15.65885	-0.70310
z	7.96414	-6.50181	1.46233
μ [Debye]			4.12531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74758395	Eh
Final Single Point Energy	-1079.77538925
CPCM Dielectric	-0.02653001	Eh
Nuclear Repulsion	2209.64688769	Eh
Dispersion correction	-0.027805297	Eh

Report data

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