Resmethrin_RR_CONF269_octanol

Title:	Resmethrin_RR_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445382
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_CONF269_octanol
O	1.857416	-2.042570	-0.235720
O	2.204995	-0.671471	1.496591
O	-2.494645	-1.355015	-0.753403
C	4.780028	0.209699	-0.020649
C	3.662676	1.086929	-0.462253
C	3.492824	-0.432192	-0.506763
C	5.964065	0.018806	-0.938832
C	5.163663	0.185061	1.439223
C	3.673247	1.867100	-1.722467
C	2.481048	-1.035344	0.376095
C	2.564589	2.306602	-2.324919
C	2.620014	3.139187	-3.567286
C	1.193419	2.015722	-1.785094
C	0.723133	-2.638735	0.413935
C	-0.518728	-1.876360	0.115099
C	-0.888940	-0.558133	0.545066
C	-1.535261	-2.299204	-0.671994
C	-2.091136	-0.293522	-0.016623
C	-3.003773	0.875788	0.060560
C	-4.253216	0.566983	0.849881
C	-4.235480	0.628514	2.240974
C	-5.427399	0.183398	0.210145
C	-5.369776	0.321174	2.977855
C	-6.564389	-0.127059	0.945354
C	-6.539717	-0.056886	2.331046
H	3.105130	1.543787	0.352241
H	3.548169	-0.877396	-1.493464
H	5.680362	-0.030246	-1.990306
H	6.487622	-0.908503	-0.698114
H	6.677482	0.837745	-0.824273
H	4.347902	0.458458	2.103662
H	5.975336	0.895035	1.611290
H	5.525789	-0.801421	1.735647
H	4.638780	2.113884	-2.154295
H	2.107968	2.641311	-4.395083
H	2.108825	4.094843	-3.421172
H	3.643048	3.348859	-3.879910
H	1.116813	1.014955	-1.357464
H	0.918328	2.721868	-0.996494
H	0.432848	2.100919	-2.562478
H	0.899562	-2.728393	1.486493
H	0.655488	-3.644973	0.002231
H	-0.336239	0.106579	1.188672
H	-1.704633	-3.215574	-1.216568
H	-3.269977	1.209947	-0.945984
H	-2.455356	1.694146	0.529449
H	-3.326122	0.923727	2.752228
H	-5.457524	0.132979	-0.872050
H	-5.341732	0.380861	4.058560
H	-7.471936	-0.420630	0.432985
H	-7.425990	-0.296160	2.904768

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	C10	1.333319
O1	C14	1.436684
O2	C10	1.210008
O3	C17	1.348532
O3	C18	1.353673
C4	C8	1.509639
C4	C6	1.518297
C4	C7	1.510445
C4	C5	1.487623
C5	C9	1.482200
C5	H26	1.087648
C5	C6	1.529235
C6	H27	1.083904
C6	C10	1.472047
C7	H30	1.092130
C7	H28	1.090179
C7	H29	1.091769
C8	H31	1.087056
C8	H33	1.091856
C8	H32	1.092009
C9	H34	1.086109
C9	C11	1.336126
C11	C13	1.502042
C11	C12	1.496578
C12	H37	1.090089
C12	H35	1.093307
C12	H36	1.093591
C13	H39	1.093713
C13	H38	1.090995
C13	H40	1.090895
C14	H41	1.090663
C14	C15	1.487527
C14	H42	1.089308
C15	C17	1.353385
C15	C16	1.435148
C16	C18	1.353066
C16	H43	1.077752
C17	H44	1.079343
C18	C19	1.485311
C19	C20	1.509800
C19	H46	1.091022
C19	H45	1.093461
C20	C21	1.392566
C20	C22	1.391081
C21	H47	1.084188
C21	C23	1.387112
C22	H48	1.083788
C22	C24	1.389123
C23	C25	1.389264
C23	H49	1.082715
C24	C25	1.387687
C24	H50	1.082750
C25	H51	1.082538

Solvation input


CPCM Dielectric	-0.02412804Eh
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	-1079.75210283	Eh
Nuclear Repulsion	2101.59288644	Eh
Electronic Energy	-3181.34498927	Eh
One Electron Energy	-5642.37464211	Eh
Two Electron Energy	2461.02965284	Eh
Potential Energy	-2154.61393174	Eh
Kinetic Energy	1074.86182891	Eh
Virial Ratio	2.00454968
Dispersion correction	-0.023914928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.01818	-19.90519	0.11298
y	12.60229	-12.49597	0.10633
z	-7.62201	6.73829	-0.88371
μ [Debye]			2.28058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75210283	Eh
Final Single Point Energy	-1079.77601776
CPCM Dielectric	-0.02412804	Eh
Nuclear Repulsion	2101.59288644	Eh
Dispersion correction	-0.023914928	Eh

Report data

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