Resmethrin_RR_CONF49_water

Title:	Resmethrin_RR_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445116
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_CONF49_water
O	1.612335	-2.123072	-0.214431
O	0.987586	-1.060250	-2.086342
O	-2.181697	-3.432666	1.504242
C	1.286608	1.404704	-0.149535
C	2.416142	1.380911	-1.135473
C	2.101841	0.133097	-0.337982
C	1.458508	2.107676	1.174985
C	-0.126240	1.494310	-0.674306
C	3.699401	2.071617	-0.906918
C	1.513058	-1.045633	-0.994852
C	4.348406	2.793154	-1.825666
C	5.662111	3.442231	-1.515282
C	3.820201	3.005760	-3.220947
C	0.843519	-3.293909	-0.547522
C	-0.502243	-3.177825	0.073944
C	-1.532039	-2.233137	-0.240117
C	-0.955110	-3.874444	1.141909
C	-2.520666	-2.421968	0.663879
C	-3.791725	-1.687310	0.916993
C	-3.520819	-0.229935	1.208203
C	-3.975067	0.768252	0.354046
C	-2.773357	0.133512	2.328368
C	-3.692896	2.105658	0.612385
C	-2.489851	1.465379	2.588173
C	-2.949021	2.457768	1.728549
H	2.093503	1.339801	-2.171096
H	2.772084	-0.095754	0.483309
H	2.443670	1.956685	1.613966
H	0.719422	1.746215	1.893107
H	1.304872	3.182335	1.059371
H	-0.817767	0.943149	-0.035085
H	-0.235709	1.123003	-1.690171
H	-0.446340	2.537071	-0.677491
H	4.144623	1.965053	0.077843
H	5.981894	3.257090	-0.489943
H	6.445292	3.076680	-2.184893
H	5.612465	4.523858	-1.665400
H	3.659974	2.063887	-3.749466
H	2.865177	3.534589	-3.219712
H	4.513695	3.595914	-3.819319
H	1.391954	-4.133699	-0.125842
H	0.794087	-3.431801	-1.627023
H	-1.533058	-1.492594	-1.024177
H	-0.535128	-4.681383	1.722355
H	-4.315859	-2.149287	1.756406
H	-4.452955	-1.773101	0.052590
H	-4.553592	0.499919	-0.522033
H	-2.408294	-0.633344	3.002289
H	-4.054050	2.870689	-0.062838
H	-1.909205	1.730860	3.462403
H	-2.725457	3.497521	1.929001

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	1.334087
O1	C14	1.439752
O2	C10	1.211480
O3	C17	1.353133
O3	C18	1.357432
C4	C6	1.522203
C4	C5	1.499496
C4	C7	1.509328
C4	C8	1.509819
C5	C6	1.513875
C5	H26	1.085496
C5	C9	1.475149
C6	H27	1.084489
C6	C10	1.472259
C7	H29	1.092063
C7	H30	1.091725
C7	H28	1.089058
C8	H33	1.090791
C8	H32	1.087122
C8	H31	1.091142
C9	H34	1.085971
C9	C11	1.336384
C11	C13	1.506987
C11	C12	1.497818
C12	H37	1.093123
C12	H35	1.089889
C12	H36	1.093334
C13	H39	1.091665
C13	H38	1.091847
C13	H40	1.089617
C14	H42	1.089394
C14	H41	1.088045
C14	C15	1.486866
C15	C17	1.353113
C15	C16	1.432323
C16	H43	1.078497
C16	C18	1.352867
C17	H44	1.079098
C18	C19	1.489758
C19	H46	1.091686
C19	C20	1.510674
C19	H45	1.092132
C20	C22	1.394834
C20	C21	1.390073
C21	C23	1.391048
C21	H47	1.083609
C22	C24	1.386270
C22	H48	1.084209
C23	C25	1.386778
C23	H49	1.082419
C24	H50	1.082547
C24	C25	1.390908
C25	H51	1.082242

Solvation input


CPCM Dielectric	-0.02900704Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73745374	Eh
Nuclear Repulsion	2175.36988900	Eh
Electronic Energy	-3255.10734274	Eh
One Electron Energy	-5790.20684897	Eh
Two Electron Energy	2535.09950623	Eh
Potential Energy	-2154.58616718	Eh
Kinetic Energy	1074.84871344	Eh
Virial Ratio	2.00454831
Dispersion correction	-0.026583333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.47932	-15.37468	0.10463
y	23.32880	-23.00951	0.31929
z	-5.37210	6.15725	0.78516
μ [Debye]			2.17076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73745374	Eh
Final Single Point Energy	-1079.76403708
CPCM Dielectric	-0.02900704	Eh
Nuclear Repulsion	2175.369889	Eh
Dispersion correction	-0.026583333	Eh

Report data

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