Resmethrin_RR_CONF737_water

Title:	Resmethrin_RR_CONF737_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415920
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_CONF737_water
O	1.146409	-1.022934	-1.445807
O	1.011129	1.206207	-1.288887
O	-2.382694	-2.064453	1.053429
C	3.646728	0.709719	0.403550
C	3.953419	1.340880	-0.910086
C	3.090044	0.095428	-0.875334
C	4.711273	-0.107508	1.093073
C	2.730492	1.423500	1.366778
C	5.305046	1.293404	-1.526127
C	1.660358	0.185156	-1.216046
C	5.539564	1.298136	-2.840965
C	6.933154	1.276634	-3.389471
C	4.451627	1.319245	-3.869639
C	-0.252209	-1.129427	-1.766225
C	-1.091840	-1.211865	-0.541871
C	-1.442342	-0.172844	0.383577
C	-1.691533	-2.332156	-0.076381
C	-2.221530	-0.744521	1.330290
C	-2.932340	-0.203865	2.516388
C	-4.428702	-0.193049	2.313262
C	-5.013358	0.769132	1.492903
C	-5.240440	-1.153857	2.905982
C	-6.382721	0.773683	1.273047
C	-6.613168	-1.152580	2.687166
C	-7.187496	-0.189903	1.869312
H	3.390457	2.249393	-1.110461
H	3.565354	-0.832517	-1.172589
H	4.256879	-0.827432	1.776018
H	5.367960	0.536178	1.681678
H	5.331912	-0.665039	0.391908
H	3.322938	2.028475	2.055480
H	2.158605	0.711625	1.964921
H	2.027705	2.091595	0.874026
H	6.154134	1.280483	-0.848370
H	7.685651	1.253280	-2.601609
H	7.086597	0.404659	-4.030397
H	7.122637	2.154263	-4.012544
H	4.500689	0.426978	-4.499352
H	3.452124	1.370922	-3.441124
H	4.572978	2.173626	-4.540138
H	-0.338599	-2.049857	-2.340930
H	-0.557665	-0.304123	-2.409464
H	-1.159868	0.866537	0.346071
H	-1.715354	-3.349381	-0.435797
H	-2.567661	0.810131	2.686899
H	-2.680868	-0.787026	3.406056
H	-4.389322	1.521399	1.023911
H	-4.798636	-1.906846	3.547794
H	-6.823186	1.530260	0.636468
H	-7.233180	-1.905578	3.156582
H	-8.256222	-0.187074	1.698869

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	1.332822
O1	C14	1.438798
O2	C10	1.212167
O3	C18	1.358251
O3	C17	1.351236
C4	C7	1.508827
C4	C6	1.524072
C4	C5	1.489316
C4	C8	1.508900
C5	H26	1.087415
C5	C9	1.486155
C5	C6	1.515841
C6	C10	1.472460
C6	H27	1.084141
C7	H30	1.089801
C7	H28	1.091411
C7	H29	1.091799
C8	H31	1.091466
C8	H33	1.087688
C8	H32	1.091602
C9	C11	1.335597
C9	H34	1.086495
C11	C12	1.497803
C11	C13	1.497405
C12	H37	1.092866
C12	H35	1.089736
C12	H36	1.093010
C13	H39	1.088716
C13	H40	1.092823
C13	H38	1.093200
C14	H42	1.090040
C14	C15	1.486882
C14	H41	1.088550
C15	C17	1.353279
C15	C16	1.434876
C16	H43	1.077734
C16	C18	1.352854
C17	H44	1.079117
C18	C19	1.484718
C19	C20	1.510125
C19	H45	1.090987
C19	H46	1.093080
C20	C21	1.393056
C20	C22	1.390463
C21	H47	1.084103
C21	C23	1.386907
C22	H48	1.083562
C22	C24	1.390059
C23	H49	1.082428
C23	C25	1.389853
C24	H50	1.082484
C24	C25	1.387618
C25	H51	1.082236

Solvation input


CPCM Dielectric	-0.02879460Eh
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	-1079.73997943	Eh
Nuclear Repulsion	2053.92243048	Eh
Electronic Energy	-3133.66240990	Eh
One Electron Energy	-5547.28897144	Eh
Two Electron Energy	2413.62656153	Eh
Potential Energy	-2154.59375690	Eh
Kinetic Energy	1074.85377747	Eh
Virial Ratio	2.00454592
Dispersion correction	-0.022819197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.91246	-27.27005	0.64241
y	7.94132	-8.56244	-0.62111
z	-5.71968	5.71846	-0.00123
μ [Debye]			2.27129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73997943	Eh
Final Single Point Energy	-1079.76279862
CPCM Dielectric	-0.0287946	Eh
Nuclear Repulsion	2053.92243048	Eh
Dispersion correction	-0.022819197	Eh

Report data

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