Resmethrin_RR_CONF39_octanol

Title:	Resmethrin_RR_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416204
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_CONF39_octanol
O	1.817202	-2.182819	0.358087
O	1.419243	-1.476731	-1.726138
O	-2.470387	-2.623165	-0.395036
C	1.295896	1.215054	-0.027962
C	2.432789	1.225982	-1.012054
C	2.267121	0.045863	-0.085656
C	1.362079	2.072071	1.212222
C	-0.108355	1.066738	-0.563274
C	3.608450	2.107528	-0.870296
C	1.802279	-1.256939	-0.601853
C	4.164814	2.812628	-1.860260
C	5.385296	3.649315	-1.624002
C	3.648495	2.803373	-3.274013
C	1.069416	-3.389080	0.126251
C	-0.383740	-3.083905	0.194539
C	-1.097754	-2.601004	1.338967
C	-1.272441	-3.068258	-0.825269
C	-2.357154	-2.332156	0.922550
C	-3.527046	-1.700423	1.589839
C	-3.495410	-0.199614	1.412913
C	-2.919814	0.610010	2.388058
C	-3.979306	0.393192	0.249803
C	-2.828806	1.983511	2.207613
C	-3.889345	1.766591	0.066621
C	-3.312642	2.566306	1.044420
H	2.126632	1.029493	-2.034344
H	2.944762	-0.018183	0.759564
H	0.692472	1.679063	1.980227
H	1.044323	3.093300	0.991565
H	2.360848	2.121720	1.644436
H	-0.155025	0.519309	-1.502741
H	-0.537163	2.054429	-0.743796
H	-0.752789	0.556252	0.156620
H	4.058573	2.166334	0.116478
H	5.730710	3.596334	-0.591263
H	6.208666	3.332091	-2.270461
H	5.195350	4.699245	-1.863235
H	2.560084	2.831855	-3.326948
H	4.022590	3.661569	-3.832990
H	3.974855	1.910154	-3.812954
H	1.377496	-4.059618	0.927279
H	1.343859	-3.849920	-0.823694
H	-0.711560	-2.458448	2.336632
H	-1.197927	-3.338584	-1.867131
H	-3.498623	-1.949749	2.651355
H	-4.455994	-2.113585	1.189987
H	-2.537269	0.161982	3.298025
H	-4.432833	-0.220714	-0.519786
H	-2.380196	2.598230	2.977909
H	-4.272310	2.213246	-0.842313
H	-3.242658	3.637074	0.901484

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	1.438053
O1	C10	1.333777
O2	C10	1.207908
O3	C17	1.348437
O3	C18	1.354083
C4	C7	1.508945
C4	C6	1.521057
C4	C5	1.503690
C4	C8	1.510125
C5	C6	1.509417
C5	H26	1.085088
C5	C9	1.476278
C6	H27	1.085217
C6	C10	1.476425
C7	H28	1.092090
C7	H29	1.092047
C7	H30	1.089410
C8	H32	1.091787
C8	H31	1.088327
C8	H33	1.092766
C9	H34	1.086182
C9	C11	1.336688
C11	C12	1.498479
C11	C13	1.505114
C12	H35	1.090260
C12	H37	1.093465
C12	H36	1.093837
C13	H38	1.090070
C13	H39	1.090368
C13	H40	1.093073
C14	H41	1.089119
C14	H42	1.090912
C14	C15	1.486424
C15	C17	1.352791
C15	C16	1.432733
C16	H43	1.079261
C16	C18	1.353429
C17	H44	1.078937
C18	C19	1.487618
C19	H46	1.092487
C19	C20	1.511533
C19	H45	1.090774
C20	C22	1.392264
C20	C21	1.392016
C21	H47	1.084025
C21	C23	1.388290
C22	C24	1.388479
C22	H48	1.083898
C23	H49	1.082814
C23	C25	1.388080
C24	H50	1.082739
C24	C25	1.388604
C25	H51	1.082531

Solvation input


CPCM Dielectric	-0.02547776Eh
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	-1079.75190771	Eh
Nuclear Repulsion	2190.45354194	Eh
Electronic Energy	-3270.20544966	Eh
One Electron Energy	-5820.47560894	Eh
Two Electron Energy	2550.27015928	Eh
Potential Energy	-2154.60934531	Eh
Kinetic Energy	1074.85743760	Eh
Virial Ratio	2.00455360
Dispersion correction	-0.027019226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.36305	-14.38660	-0.02355
y	22.00792	-21.69436	0.31356
z	-3.28000	4.35840	1.07839
μ [Debye]			2.85520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75190771	Eh
Final Single Point Energy	-1079.77892694
CPCM Dielectric	-0.02547776	Eh
Nuclear Repulsion	2190.45354194	Eh
Dispersion correction	-0.027019226	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License