Resmethrin_RR_CONF584_octanol

Title:	Resmethrin_RR_CONF584_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409342
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_CONF584_octanol
O	1.718825	-1.825339	0.157851
O	1.736957	0.171555	1.163114
O	-1.949703	-0.529375	-1.397818
C	4.681036	0.275988	0.048526
C	3.768296	1.071059	-0.817452
C	3.403103	-0.366197	-0.469321
C	5.955188	-0.283825	-0.537240
C	4.817829	0.650853	1.503876
C	4.086229	1.445634	-2.216747
C	2.224176	-0.607188	0.378272
C	3.185510	1.863843	-3.110803
C	3.591412	2.275568	-4.492597
C	1.718594	1.959086	-2.822164
C	0.490412	-2.156330	0.802388
C	-0.667744	-1.509113	0.123223
C	-1.965378	-1.278740	0.682407
C	-0.720501	-1.035475	-1.142779
C	-2.701115	-0.681774	-0.286741
C	-4.107733	-0.198699	-0.353103
C	-4.719877	-0.046211	1.013181
C	-5.689701	-0.932360	1.467830
C	-4.316404	0.992625	1.850202
C	-6.253579	-0.781608	2.729385
C	-4.875696	1.145475	3.109458
C	-5.848667	0.257713	3.553229
H	3.167319	1.797403	-0.276630
H	3.549993	-1.099981	-1.253706
H	6.746972	0.468419	-0.527499
H	5.834499	-0.627125	-1.564764
H	6.303061	-1.134446	0.052089
H	5.010438	-0.229349	2.120736
H	3.940251	1.155559	1.901517
H	5.665460	1.328149	1.627545
H	5.128550	1.399839	-2.519078
H	3.086549	1.668500	-5.248869
H	3.308363	3.312723	-4.692024
H	4.666150	2.184968	-4.651024
H	1.146068	1.387946	-3.558039
H	1.444909	1.593883	-1.833072
H	1.373035	2.993353	-2.903765
H	0.516024	-1.896626	1.862701
H	0.422778	-3.243279	0.738112
H	-2.292710	-1.520324	1.681536
H	-0.001725	-0.979994	-1.945528
H	-4.708583	-0.888579	-0.953924
H	-4.131157	0.760586	-0.879028
H	-6.013177	-1.746402	0.829564
H	-3.559611	1.690860	1.510905
H	-7.010722	-1.478391	3.066198
H	-4.554735	1.961091	3.745114
H	-6.288824	0.378343	4.534922

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	1.337108
O1	C14	1.426177
O2	C10	1.208222
O3	C18	1.349940
O3	C17	1.353558
C4	C5	1.488338
C4	C6	1.521079
C4	C7	1.509959
C4	C8	1.509066
C5	H26	1.086847
C5	C9	1.483042
C5	C6	1.523242
C6	H27	1.084101
C6	C10	1.471856
C7	H30	1.091733
C7	H29	1.090058
C7	H28	1.092194
C8	H31	1.091957
C8	H32	1.087653
C8	H33	1.092017
C9	H34	1.086248
C9	C11	1.336237
C11	C13	1.498074
C11	C12	1.497875
C12	H36	1.093425
C12	H37	1.090123
C12	H35	1.093328
C13	H40	1.093516
C13	H39	1.089302
C13	H38	1.093389
C14	H41	1.091955
C14	C15	1.490463
C14	H42	1.090946
C15	C17	1.352730
C15	C16	1.431647
C16	H43	1.078781
C16	C18	1.355332
C17	H44	1.078945
C18	C19	1.488738
C19	C20	1.504894
C19	H46	1.094246
C19	H45	1.094505
C20	C22	1.393763
C20	C21	1.390153
C21	C23	1.390038
C21	H47	1.083829
C22	H48	1.084154
C22	C24	1.386325
C23	C25	1.386673
C23	H49	1.082689
C24	H50	1.082730
C24	C25	1.389866
C25	H51	1.082595

Solvation input


CPCM Dielectric	-0.02487284Eh
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	-1079.75228487	Eh
Nuclear Repulsion	2081.21065860	Eh
Electronic Energy	-3160.96294347	Eh
One Electron Energy	-5601.62818390	Eh
Two Electron Energy	2440.66524043	Eh
Potential Energy	-2154.60459421	Eh
Kinetic Energy	1074.85230934	Eh
Virial Ratio	2.00455874
Dispersion correction	-0.023210216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.39041	-21.24355	0.14686
y	8.69664	-9.24237	-0.54573
z	-8.69715	8.13988	-0.55728
μ [Debye]			2.01741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75228487	Eh
Final Single Point Energy	-1079.77549508
CPCM Dielectric	-0.02487284	Eh
Nuclear Repulsion	2081.2106586	Eh
Dispersion correction	-0.023210216	Eh

Report data

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